============================================================================= 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 1.000 138.074 7.883 -11.682 -99.200 -91.000 TYR 34 0.840 131.569 15.254 3.303 -99.200 -91.000 TYR 47 0.840 120.631 -0.601 5.381 -99.200 -91.000 PHE 68 1.000 122.195 -8.956 4.529 -99.200 -91.000 PHE 90 1.000 117.250 -2.268 13.232 -99.200 -91.000 PHE 100 1.000 132.064 8.896 1.874 -99.200 -91.000 TYR 112 0.840 138.797 4.519 -15.811 -99.200 -91.000 HIS 114 0.900 137.297 -1.224 -22.760 -99.200 -91.000 PHE 116 1.000 132.986 1.969 -13.890 -99.200 -91.000 HIS 119 0.900 124.458 -3.558 -15.157 -99.200 -91.000 PHE 125 1.000 135.197 -1.435 -12.277 -99.200 -91.000 TYR 128 0.840 137.293 -0.690 -6.810 -99.200 -91.000 PHE 141 1.000 132.751 6.123 9.780 -99.200 -91.000 PHE 152 1.000 127.326 -0.993 9.949 -99.200 -91.000 TYR 163 0.840 120.657 -13.873 5.909 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r6eA7 GLU 73 HA -0.01 -0.02 0.16 -0.75 4.29 3.66 1r6eA7 GLU 73 HB2 -0.03 0.03 0.03 -0.04 2.09 2.08 1r6eA7 GLU 73 HB3 -0.01 -0.09 -0.11 -0.04 1.99 1.74 1r6eA7 GLU 73 HG2 -0.01 0.04 0.04 -0.04 2.34 2.37 1r6eA7 GLU 73 HG3 -0.03 0.02 0.00 -0.04 2.34 2.29 1r6eA7 GLY 74 H 0.00 0.14 -0.01 -0.55 8.43 8.01 1r6eA7 GLY 74 HA2 -0.00 0.13 0.77 -0.51 4.01 4.40 1r6eA7 GLY 74 HA3 0.00 0.05 0.30 -0.51 4.01 3.85 1r6eA7 ARG 75 H -0.00 0.15 0.01 -0.55 8.46 8.06 1r6eA7 ARG 75 HA 0.01 0.25 0.93 -0.75 4.34 4.78 1r6eA7 ARG 75 HB2 0.00 0.01 0.18 -0.04 1.90 2.05 1r6eA7 ARG 75 HB3 0.01 -0.20 0.12 -0.04 1.80 1.69 1r6eA7 ARG 75 HG2 0.02 -0.03 -0.34 -0.04 1.67 1.29 1r6eA7 ARG 75 HG3 0.06 0.04 -0.02 -0.04 1.67 1.70 1r6eA7 ARG 75 HD2 0.06 -0.08 0.04 -0.04 3.22 3.20 1r6eA7 ARG 75 HD3 0.03 0.01 0.11 -0.04 3.22 3.32 1r6eA7 ALA 76 H -0.01 0.12 0.13 -0.55 8.40 8.10 1r6eA7 ALA 76 HA -0.01 0.05 0.30 -0.75 4.34 3.93 1r6eA7 ALA 76 HB3 -0.00 0.07 -0.01 -0.04 1.41 1.43 1r6eA7 VAL 77 H -0.00 -0.17 -0.46 -0.55 8.24 7.05 1r6eA7 VAL 77 HA 0.00 0.21 0.65 -0.75 4.13 4.24 1r6eA7 VAL 77 HB 0.00 -0.16 -0.01 -0.04 2.12 1.90 1r6eA7 VAL 77 HG13 0.00 -0.00 -0.15 -0.04 0.97 0.78 1r6eA7 VAL 77 HG23 0.00 0.15 -0.26 -0.04 0.95 0.80 1r6eA7 LEU 78 H 0.01 0.05 0.03 -0.55 8.37 7.91 1r6eA7 LEU 78 HA 0.01 -0.03 0.35 -0.75 4.35 3.92 1r6eA7 LEU 78 HB2 -0.01 -0.06 -0.43 -0.04 1.64 1.10 1r6eA7 LEU 78 HB3 0.04 0.09 0.22 -0.04 1.64 1.96 1r6eA7 LEU 78 HG -0.00 0.04 0.00 -0.04 1.64 1.64 1r6eA7 LEU 78 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.90 1r6eA7 LEU 78 HD23 0.05 -0.01 0.04 -0.04 0.89 0.93 1r6eA7 THR 79 H -0.01 0.15 0.01 -0.55 8.28 7.88 1r6eA7 THR 79 HA 0.00 0.12 0.47 -0.75 4.39 4.23 1r6eA7 THR 79 HB 0.01 0.32 -0.41 -0.04 4.32 4.19 1r6eA7 THR 79 HG23 -0.00 -0.01 -0.24 -0.04 1.22 0.93 1r6eA7 SER 80 H -0.02 0.21 0.07 -0.55 8.46 8.18 1r6eA7 SER 80 HA -0.03 0.08 0.38 -0.75 4.49 4.16 1r6eA7 SER 80 HB2 -0.02 0.04 -0.04 -0.04 3.95 3.89 1r6eA7 SER 80 HB3 -0.02 0.12 -0.29 -0.04 3.93 3.70 1r6eA7 LYS 81 H -0.04 0.55 0.30 -0.55 8.42 8.69 1r6eA7 LYS 81 HA -0.12 -0.02 0.53 -0.75 4.32 3.95 1r6eA7 LYS 81 HB2 -0.07 0.15 -0.16 -0.04 1.87 1.75 1r6eA7 LYS 81 HB3 -0.03 0.04 0.02 -0.04 1.79 1.78 1r6eA7 LYS 81 HG2 -0.01 0.04 -0.00 -0.04 1.46 1.45 1r6eA7 LYS 81 HG3 -0.04 -0.26 -0.34 -0.04 1.46 0.78 1r6eA7 LYS 81 HD2 -0.01 0.06 -0.29 -0.04 1.69 1.41 1r6eA7 LYS 81 HD3 -0.04 0.05 -0.10 -0.04 1.68 1.55 1r6eA7 LYS 81 HE2 -0.00 0.04 -0.05 -0.04 2.99 2.93 1r6eA7 LYS 81 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.91 1r6eA7 THR 82 H -0.11 0.08 -0.06 -0.55 8.28 7.65 1r6eA7 THR 82 HA -0.01 0.30 0.84 -0.75 4.39 4.78 1r6eA7 THR 82 HB -0.16 0.10 0.06 -0.04 4.32 4.28 1r6eA7 THR 82 HG23 -0.02 0.08 0.02 -0.04 1.22 1.26 1r6eA7 VAL 83 H -0.30 0.13 0.13 -0.55 8.24 7.64 1r6eA7 VAL 83 HA 0.15 0.19 0.47 -0.75 4.13 4.18 1r6eA7 VAL 83 HB -0.48 -0.12 0.18 -0.04 2.12 1.66 1r6eA7 VAL 83 HG13 -0.05 0.04 -0.14 -0.04 0.97 0.77 1r6eA7 VAL 83 HG23 -0.95 0.05 0.03 -0.04 0.95 0.04 1r6eA7 LYS 84 H -0.18 0.03 -0.04 -0.55 8.42 7.68 1r6eA7 LYS 84 HA 0.21 0.11 0.25 -0.75 4.32 4.14 1r6eA7 LYS 84 HB2 -0.25 -0.20 0.09 -0.04 1.87 1.47 1r6eA7 LYS 84 HB3 -0.14 0.12 -0.11 -0.04 1.79 1.63 1r6eA7 LYS 84 HG2 -0.72 0.03 0.02 -0.04 1.46 0.75 1r6eA7 LYS 84 HG3 -1.49 -0.01 0.03 -0.04 1.46 -0.05 1r6eA7 LYS 84 HD2 -0.21 0.06 0.13 -0.04 1.69 1.62 1r6eA7 LYS 84 HD3 -0.28 0.02 0.01 -0.04 1.68 1.39 1r6eA7 LYS 84 HE2 -0.41 -0.03 0.02 -0.04 2.99 2.53 1r6eA7 LYS 84 HE3 -0.32 -0.12 0.02 -0.04 2.99 2.53 1r6eA7 ASP 85 H 0.01 -0.10 -1.49 -0.55 8.40 6.27 1r6eA7 ASP 85 HA 0.04 0.10 0.39 -0.75 4.63 4.40 1r6eA7 ASP 85 HB2 0.02 0.25 -0.18 -0.04 2.71 2.76 1r6eA7 ASP 85 HB3 0.10 0.14 0.09 -0.04 2.70 2.98 1r6eA7 PHE 86 H 0.26 0.48 0.09 -0.55 8.34 8.62 1r6eA7 PHE 86 HA 0.07 0.06 0.49 -0.75 4.62 4.49 1r6eA7 PHE 86 HB2 0.16 0.03 0.12 -0.04 3.15 3.41 1r6eA7 PHE 86 HB3 0.24 0.05 0.28 -0.04 3.06 3.59 1r6eA7 PHE 86 HD2 0.20 -0.07 0.04 -0.04 7.28 7.41 1r6eA7 PHE 86 HE2 0.09 -0.02 -0.03 -0.04 7.38 7.37 1r6eA7 PHE 86 HZ 0.00 -0.06 -0.24 -0.04 7.32 6.98 1r6eA7 MET 87 H -0.02 1.31 -0.19 -0.55 8.47 9.02 1r6eA7 MET 87 HA -0.65 0.06 0.38 -0.75 4.52 3.56 1r6eA7 MET 87 HB2 0.01 -0.10 -0.21 -0.04 2.15 1.81 1r6eA7 MET 87 HB3 0.13 0.03 -0.09 -0.04 2.03 2.07 1r6eA7 MET 87 HG2 -0.08 0.01 -0.16 -0.04 2.63 2.35 1r6eA7 MET 87 HG3 -0.14 -0.04 -0.07 -0.04 2.56 2.28 1r6eA7 MET 87 HE3 0.07 -0.01 -0.19 -0.04 2.10 1.92 1r6eA7 LEU 88 H -0.01 0.35 -0.40 -0.55 8.37 7.76 1r6eA7 LEU 88 HA -0.02 0.01 0.45 -0.75 4.35 4.04 1r6eA7 LEU 88 HB2 0.05 0.52 0.33 -0.04 1.64 2.49 1r6eA7 LEU 88 HB3 0.01 0.02 0.03 -0.04 1.64 1.67 1r6eA7 LEU 88 HG 0.03 -0.08 0.04 -0.04 1.64 1.59 1r6eA7 LEU 88 HD13 0.08 0.02 -0.01 -0.04 0.93 0.97 1r6eA7 LEU 88 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.83 1r6eA7 GLN 89 H -0.03 0.54 -0.20 -0.55 8.47 8.23 1r6eA7 GLN 89 HA -0.00 0.04 0.45 -0.75 4.36 4.10 1r6eA7 GLN 89 HB2 0.06 0.07 0.25 -0.04 2.15 2.49 1r6eA7 GLN 89 HB3 0.05 -0.01 0.02 -0.04 2.02 2.04 1r6eA7 GLN 89 HG2 0.04 0.04 0.03 -0.04 2.40 2.46 1r6eA7 GLN 89 HG3 0.06 -0.02 0.00 -0.04 2.39 2.39 1r6eA7 GLN 89 HE21 0.03 0.01 0.00 -0.04 6.97 6.98 1r6eA7 GLN 89 HE22 0.02 -0.00 0.01 -0.04 7.69 7.67 1r6eA7 LYS 90 H -0.17 0.53 -0.26 -0.55 8.42 7.96 1r6eA7 LYS 90 HA -0.03 0.04 0.34 -0.75 4.32 3.92 1r6eA7 LYS 90 HB2 -0.46 0.36 0.25 -0.04 1.87 1.99 1r6eA7 LYS 90 HB3 -0.19 0.00 0.07 -0.04 1.79 1.63 1r6eA7 LYS 90 HG2 -0.09 -0.01 0.01 -0.04 1.46 1.34 1r6eA7 LYS 90 HG3 -0.02 -0.01 -0.05 -0.04 1.46 1.33 1r6eA7 LYS 90 HD2 0.05 -0.03 -0.01 -0.04 1.69 1.66 1r6eA7 LYS 90 HD3 0.16 -0.00 -0.02 -0.04 1.68 1.78 1r6eA7 LYS 90 HE2 0.05 0.02 -0.07 -0.04 2.99 2.95 1r6eA7 LYS 90 HE3 0.01 -0.05 -0.05 -0.04 2.99 2.86 1r6eA7 LEU 91 H -0.11 0.46 -0.28 -0.55 8.37 7.90 1r6eA7 LEU 91 HA -0.05 -0.04 0.30 -0.75 4.35 3.81 1r6eA7 LEU 91 HB2 -0.06 0.14 0.18 -0.04 1.64 1.86 1r6eA7 LEU 91 HB3 -0.05 0.35 0.18 -0.04 1.64 2.08 1r6eA7 LEU 91 HG -0.09 -0.00 -0.22 -0.04 1.64 1.29 1r6eA7 LEU 91 HD13 -0.11 -0.03 0.04 -0.04 0.93 0.79 1r6eA7 LEU 91 HD23 -0.03 -0.02 -0.13 -0.04 0.89 0.67 1r6eA7 ASN 92 H -0.04 0.47 -0.44 -0.55 8.53 7.97 1r6eA7 ASN 92 HA -0.05 -0.03 0.51 -0.75 4.76 4.44 1r6eA7 ASN 92 HB2 -0.02 0.12 0.21 -0.04 2.88 3.16 1r6eA7 ASN 92 HB3 -0.02 -0.05 0.07 -0.04 2.79 2.74 1r6eA7 ASN 92 HD21 -0.00 -0.08 -0.00 -0.04 7.03 6.90 1r6eA7 ASN 92 HD22 -0.01 -0.10 -0.16 -0.04 7.74 7.44 1r6eA7 SER 93 H -0.02 0.90 0.11 -0.55 8.46 8.90 1r6eA7 SER 93 HA -0.01 0.01 0.49 -0.75 4.49 4.22 1r6eA7 SER 93 HB2 0.01 -0.07 0.11 -0.04 3.95 3.95 1r6eA7 SER 93 HB3 0.00 0.25 0.17 -0.04 3.93 4.32 1r6eA7 LEU 94 H -0.02 0.40 -0.61 -0.55 8.37 7.59 1r6eA7 LEU 94 HA 0.02 0.04 0.44 -0.75 4.35 4.09 1r6eA7 LEU 94 HB2 0.03 -0.09 -0.09 -0.04 1.64 1.45 1r6eA7 LEU 94 HB3 -0.01 0.16 0.08 -0.04 1.64 1.82 1r6eA7 LEU 94 HG 0.07 -0.07 -0.44 -0.04 1.64 1.16 1r6eA7 LEU 94 HD13 0.20 0.00 0.00 -0.04 0.93 1.10 1r6eA7 LEU 94 HD23 0.05 -0.00 -0.00 -0.04 0.89 0.90 1r6eA7 ASP 95 H -0.03 0.38 -0.46 -0.55 8.40 7.73 1r6eA7 ASP 95 HA -0.06 0.03 0.40 -0.75 4.63 4.25 1r6eA7 ASP 95 HB2 -0.05 0.14 -0.11 -0.04 2.71 2.65 1r6eA7 ASP 95 HB3 -0.08 0.25 -0.20 -0.04 2.70 2.63 1r6eA7 ILE 96 H -0.08 0.28 0.01 -0.55 8.25 7.91 1r6eA7 ILE 96 HA 0.23 0.12 0.28 -0.75 4.18 4.05 1r6eA7 ILE 96 HB -0.22 0.05 0.11 -0.04 1.89 1.78 1r6eA7 ILE 96 HG12 -1.52 0.01 -0.03 -0.04 1.49 -0.10 1r6eA7 ILE 96 HG13 -0.33 0.06 -0.04 -0.04 1.21 0.86 1r6eA7 ILE 96 HG23 -0.26 -0.01 -0.37 -0.04 0.93 0.24 1r6eA7 ILE 96 HD13 -0.80 -0.00 0.00 -0.04 0.88 0.04 1r6eA7 LYS 97 H -0.07 0.05 -0.31 -0.55 8.42 7.53 1r6eA7 LYS 97 HA -0.02 0.20 0.65 -0.75 4.32 4.40 1r6eA7 LYS 97 HB2 -0.05 0.08 -0.05 -0.04 1.87 1.81 1r6eA7 LYS 97 HB3 -0.07 0.10 0.01 -0.04 1.79 1.79 1r6eA7 LYS 97 HG2 -0.06 0.06 0.06 -0.04 1.46 1.48 1r6eA7 LYS 97 HG3 -0.06 -0.35 0.09 -0.04 1.46 1.09 1r6eA7 LYS 97 HD2 -0.04 0.05 -0.09 -0.04 1.69 1.57 1r6eA7 LYS 97 HD3 -0.04 0.03 -0.00 -0.04 1.68 1.63 1r6eA7 LYS 97 HE2 -0.05 0.00 -0.17 -0.04 2.99 2.73 1r6eA7 LYS 97 HE3 -0.04 0.04 -0.05 -0.04 2.99 2.91 1r6eA7 GLY 98 H -0.08 0.05 -0.10 -0.55 8.43 7.75 1r6eA7 GLY 98 HA2 -0.07 0.11 0.43 -0.51 4.01 3.98 1r6eA7 GLY 98 HA3 -0.09 0.10 0.34 -0.51 4.01 3.84 1r6eA7 ASN 99 H -0.27 0.51 -0.20 -0.55 8.53 8.02 1r6eA7 ASN 99 HA -0.34 0.04 0.51 -0.75 4.76 4.21 1r6eA7 ASN 99 HB2 -1.47 0.14 0.11 -0.04 2.88 1.62 1r6eA7 ASN 99 HB3 -2.24 -0.08 0.05 -0.04 2.79 0.48 1r6eA7 ASN 99 HD21 -0.26 0.86 0.31 -0.04 7.03 7.90 1r6eA7 ASN 99 HD22 -0.16 -0.04 0.06 -0.04 7.74 7.56 1r6eA7 ALA 100 H -0.06 0.18 -0.48 -0.55 8.40 7.49 1r6eA7 ALA 100 HA 0.32 -0.05 0.32 -0.75 4.34 4.17 1r6eA7 ALA 100 HB3 0.11 0.02 0.15 -0.04 1.41 1.66 1r6eA7 SER 101 H -0.05 0.19 -0.74 -0.55 8.46 7.32 1r6eA7 SER 101 HA -0.00 0.10 0.57 -0.75 4.49 4.41 1r6eA7 SER 101 HB2 -0.03 0.15 0.09 -0.04 3.95 4.12 1r6eA7 SER 101 HB3 -0.04 0.00 0.09 -0.04 3.93 3.94 1r6eA7 LYS 102 H -0.07 0.67 0.12 -0.55 8.42 8.58 1r6eA7 LYS 102 HA -0.02 0.07 0.63 -0.75 4.32 4.25 1r6eA7 LYS 102 HB2 -0.05 -0.06 0.10 -0.04 1.87 1.83 1r6eA7 LYS 102 HB3 -0.09 0.27 0.23 -0.04 1.79 2.16 1r6eA7 LYS 102 HG2 -0.04 -0.00 -0.41 -0.04 1.46 0.97 1r6eA7 LYS 102 HG3 -0.05 -0.05 -0.01 -0.04 1.46 1.31 1r6eA7 LYS 102 HD2 -0.15 0.01 -0.03 -0.04 1.69 1.48 1r6eA7 LYS 102 HD3 -0.13 -0.01 0.02 -0.04 1.68 1.52 1r6eA7 LYS 102 HE2 -0.05 -0.02 -0.04 -0.04 2.99 2.84 1r6eA7 LYS 102 HE3 -0.08 0.00 -0.03 -0.04 2.99 2.85 1r6eA7 ASP 103 H -0.05 0.68 0.03 -0.55 8.40 8.52 1r6eA7 ASP 103 HA 0.03 0.20 0.94 -0.75 4.63 5.04 1r6eA7 ASP 103 HB2 0.00 0.25 0.27 -0.04 2.71 3.20 1r6eA7 ASP 103 HB3 0.16 -0.48 0.16 -0.04 2.70 2.50 1r6eA7 PRO 104 HA 0.05 0.24 0.39 -0.51 4.44 4.61 1r6eA7 PRO 104 HB2 0.02 0.01 0.07 -0.04 2.28 2.34 1r6eA7 PRO 104 HB3 0.02 0.12 0.09 -0.04 2.02 2.21 1r6eA7 PRO 104 HG2 0.02 -0.03 0.05 -0.04 2.03 2.03 1r6eA7 PRO 104 HG3 0.02 0.08 0.07 -0.04 2.03 2.16 1r6eA7 PRO 104 HD2 0.03 0.03 0.30 -0.04 3.68 4.00 1r6eA7 PRO 104 HD3 0.02 0.39 0.02 -0.04 3.65 4.03 1r6eA7 ALA 105 H 0.07 0.02 -0.50 -0.55 8.40 7.45 1r6eA7 ALA 105 HA 0.03 0.21 0.69 -0.75 4.34 4.52 1r6eA7 ALA 105 HB3 0.05 0.04 0.04 -0.04 1.41 1.49 1r6eA7 TYR 106 H 0.18 0.01 -0.13 -0.55 8.29 7.81 1r6eA7 TYR 106 HA 0.02 0.04 0.34 -0.75 4.56 4.20 1r6eA7 TYR 106 HB2 0.02 -0.05 0.11 -0.04 3.06 3.10 1r6eA7 TYR 106 HB3 0.01 0.45 -0.00 -0.04 2.98 3.40 1r6eA7 TYR 106 HD2 0.03 0.05 -0.31 -0.04 7.15 6.87 1r6eA7 TYR 106 HE2 0.07 0.25 0.05 -0.04 6.85 7.18 1r6eA7 ALA 107 H 0.20 0.69 -0.17 -0.55 8.40 8.57 1r6eA7 ALA 107 HA 0.10 -0.00 0.39 -0.75 4.34 4.08 1r6eA7 ALA 107 HB3 0.07 0.13 0.15 -0.04 1.41 1.72 1r6eA7 ARG 108 H 0.03 0.17 -0.77 -0.55 8.46 7.33 1r6eA7 ARG 108 HA 0.01 0.12 0.79 -0.75 4.34 4.51 1r6eA7 ARG 108 HB2 0.01 0.04 0.23 -0.04 1.90 2.14 1r6eA7 ARG 108 HB3 0.00 -0.04 0.10 -0.04 1.80 1.82 1r6eA7 ARG 108 HG2 0.02 -0.02 -0.08 -0.04 1.67 1.55 1r6eA7 ARG 108 HG3 0.03 0.42 0.12 -0.04 1.67 2.20 1r6eA7 ARG 108 HD2 0.01 -0.01 0.05 -0.04 3.22 3.23 1r6eA7 ARG 108 HD3 0.01 -0.05 0.06 -0.04 3.22 3.20 1r6eA7 GLN 109 H -0.05 0.95 0.20 -0.55 8.47 9.03 1r6eA7 GLN 109 HA -0.06 0.10 0.63 -0.75 4.36 4.27 1r6eA7 GLN 109 HB2 -0.09 0.03 0.04 -0.04 2.15 2.09 1r6eA7 GLN 109 HB3 -0.09 -0.04 0.06 -0.04 2.02 1.91 1r6eA7 GLN 109 HG2 -0.02 0.04 0.01 -0.04 2.40 2.39 1r6eA7 GLN 109 HG3 -0.02 -0.05 -0.03 -0.04 2.39 2.25 1r6eA7 GLN 109 HE21 -0.03 -0.02 0.00 -0.04 6.97 6.88 1r6eA7 GLN 109 HE22 -0.02 0.02 -0.01 -0.04 7.69 7.63 1r6eA7 THR 110 H -0.19 0.56 -0.09 -0.55 8.28 8.01 1r6eA7 THR 110 HA -0.39 0.10 0.87 -0.75 4.39 4.22 1r6eA7 THR 110 HB -0.88 0.24 0.16 -0.04 4.32 3.80 1r6eA7 THR 110 HG23 0.09 -0.01 -0.21 -0.04 1.22 1.05 1r6eA7 CYS 111 H -0.03 0.17 -0.26 -0.55 8.50 7.83 1r6eA7 CYS 111 HA 0.12 0.08 0.64 -0.75 4.58 4.67 1r6eA7 CYS 111 HB2 0.07 0.16 0.28 -0.04 2.97 3.44 1r6eA7 CYS 111 HB3 0.25 -0.02 -0.01 -0.04 2.97 3.15 1r6eA7 GLU 112 H 0.04 0.28 -0.00 -0.55 8.60 8.38 1r6eA7 GLU 112 HA 0.01 0.12 0.47 -0.75 4.29 4.13 1r6eA7 GLU 112 HB2 -0.01 0.34 0.25 -0.04 2.09 2.63 1r6eA7 GLU 112 HB3 -0.03 -0.01 0.02 -0.04 1.99 1.94 1r6eA7 GLU 112 HG2 -0.03 0.04 0.05 -0.04 2.34 2.37 1r6eA7 GLU 112 HG3 -0.01 0.00 0.02 -0.04 2.34 2.31 1r6eA7 ALA 113 H -0.03 0.12 -0.47 -0.55 8.40 7.47 1r6eA7 ALA 113 HA -0.01 0.17 0.44 -0.75 4.34 4.18 1r6eA7 ALA 113 HB3 -0.12 0.02 0.11 -0.04 1.41 1.38 1r6eA7 ILE 114 H 0.03 0.31 -0.56 -0.55 8.25 7.47 1r6eA7 ILE 114 HA -0.01 -0.03 0.51 -0.75 4.18 3.89 1r6eA7 ILE 114 HB 0.26 0.06 0.17 -0.04 1.89 2.34 1r6eA7 ILE 114 HG12 0.24 -0.09 -0.11 -0.04 1.49 1.48 1r6eA7 ILE 114 HG13 0.44 -0.09 0.05 -0.04 1.21 1.56 1r6eA7 ILE 114 HG23 0.46 0.01 0.08 -0.04 0.93 1.43 1r6eA7 ILE 114 HD13 0.42 0.01 -0.10 -0.04 0.88 1.17 1r6eA7 LEU 115 H 0.15 0.45 -0.26 -0.55 8.37 8.17 1r6eA7 LEU 115 HA 0.28 -0.01 0.40 -0.75 4.35 4.26 1r6eA7 LEU 115 HB2 -0.13 0.20 0.09 -0.04 1.64 1.76 1r6eA7 LEU 115 HB3 -0.44 -0.01 0.04 -0.04 1.64 1.18 1r6eA7 LEU 115 HG 0.14 -0.12 0.03 -0.04 1.64 1.65 1r6eA7 LEU 115 HD13 -0.74 0.11 0.01 -0.04 0.93 0.26 1r6eA7 LEU 115 HD23 -0.06 -0.04 -0.10 -0.04 0.89 0.65 1r6eA7 SER 116 H 0.08 0.14 -0.84 -0.55 8.46 7.29 1r6eA7 SER 116 HA 0.23 0.04 0.44 -0.75 4.49 4.45 1r6eA7 SER 116 HB2 0.05 -0.01 0.12 -0.04 3.95 4.07 1r6eA7 SER 116 HB3 0.02 0.44 0.32 -0.04 3.93 4.68 1r6eA7 ALA 117 H 0.11 0.19 -0.76 -0.55 8.40 7.39 1r6eA7 ALA 117 HA 0.04 0.07 0.46 -0.75 4.34 4.16 1r6eA7 ALA 117 HB3 0.03 0.01 0.20 -0.04 1.41 1.60 1r6eA7 VAL 118 H 0.15 0.65 -0.00 -0.55 8.24 8.49 1r6eA7 VAL 118 HA 0.04 -0.01 0.40 -0.75 4.13 3.81 1r6eA7 VAL 118 HB 0.02 -0.03 0.05 -0.04 2.12 2.12 1r6eA7 VAL 118 HG13 0.13 0.09 0.05 -0.04 0.97 1.20 1r6eA7 VAL 118 HG23 0.33 -0.01 0.10 -0.04 0.95 1.33 1r6eA7 TYR 119 H 0.28 0.39 -0.53 -0.55 8.29 7.87 1r6eA7 TYR 119 HA -0.03 -0.01 0.30 -0.75 4.56 4.07 1r6eA7 TYR 119 HB2 0.17 0.05 0.07 -0.04 3.06 3.31 1r6eA7 TYR 119 HB3 0.08 0.02 0.13 -0.04 2.98 3.17 1r6eA7 TYR 119 HD2 -0.04 0.05 0.04 -0.04 7.15 7.17 1r6eA7 TYR 119 HE2 -0.06 0.03 0.01 -0.04 6.85 6.79 1r6eA7 SER 120 H -0.09 0.60 -0.26 -0.55 8.46 8.17 1r6eA7 SER 120 HA -0.69 0.01 0.44 -0.75 4.49 3.50 1r6eA7 SER 120 HB2 -0.20 0.09 0.12 -0.04 3.95 3.92 1r6eA7 SER 120 HB3 -0.08 0.04 0.22 -0.04 3.93 4.07 1r6eA7 ASN 121 H -0.06 1.17 -0.00 -0.55 8.53 9.10 1r6eA7 ASN 121 HA -0.03 -0.01 0.40 -0.75 4.76 4.36 1r6eA7 ASN 121 HB2 0.00 0.03 0.23 -0.04 2.88 3.10 1r6eA7 ASN 121 HB3 -0.00 -0.06 0.03 -0.04 2.79 2.72 1r6eA7 ASN 121 HD21 0.01 -0.04 -0.00 -0.04 7.03 6.95 1r6eA7 ASN 121 HD22 0.01 0.01 0.00 -0.04 7.74 7.72 1r6eA7 ASN 122 H -0.03 0.84 -0.33 -0.55 8.53 8.46 1r6eA7 ASN 122 HA 0.07 -0.07 0.42 -0.75 4.76 4.43 1r6eA7 ASN 122 HB2 0.01 0.39 0.29 -0.04 2.88 3.53 1r6eA7 ASN 122 HB3 0.34 -0.04 0.02 -0.04 2.79 3.06 1r6eA7 ASN 122 HD21 0.02 -0.03 -0.04 -0.04 7.03 6.94 1r6eA7 ASN 122 HD22 0.01 -0.07 -0.13 -0.04 7.74 7.51 1r6eA7 LYS 123 H -0.09 0.49 -0.20 -0.55 8.42 8.08 1r6eA7 LYS 123 HA 0.44 -0.04 0.41 -0.75 4.32 4.37 1r6eA7 LYS 123 HB2 -0.06 -0.09 0.10 -0.04 1.87 1.78 1r6eA7 LYS 123 HB3 -0.32 0.15 0.22 -0.04 1.79 1.80 1r6eA7 LYS 123 HG2 -0.04 -0.03 -0.22 -0.04 1.46 1.13 1r6eA7 LYS 123 HG3 -0.08 -0.06 -0.01 -0.04 1.46 1.27 1r6eA7 LYS 123 HD2 -0.34 -0.09 0.09 -0.04 1.69 1.32 1r6eA7 LYS 123 HD3 -0.13 0.32 -0.08 -0.04 1.68 1.76 1r6eA7 LYS 123 HE2 -0.05 -0.03 -0.09 -0.04 2.99 2.77 1r6eA7 LYS 123 HE3 -0.08 -0.01 -0.04 -0.04 2.99 2.82 1r6eA7 ASP 124 H -0.03 0.29 -0.70 -0.55 8.40 7.41 1r6eA7 ASP 124 HA -0.03 0.09 0.64 -0.75 4.63 4.56 1r6eA7 ASP 124 HB2 -0.05 0.02 -0.02 -0.04 2.71 2.62 1r6eA7 ASP 124 HB3 -0.04 0.01 0.31 -0.04 2.70 2.94 1r6eA7 GLN 125 H -0.04 1.29 0.30 -0.55 8.47 9.48 1r6eA7 GLN 125 HA -0.05 0.03 0.46 -0.75 4.36 4.06 1r6eA7 GLN 125 HB2 -0.03 -0.06 0.08 -0.04 2.15 2.10 1r6eA7 GLN 125 HB3 -0.03 0.37 0.17 -0.04 2.02 2.49 1r6eA7 GLN 125 HG2 -0.08 -0.04 0.01 -0.04 2.40 2.25 1r6eA7 GLN 125 HG3 -0.09 0.01 -0.45 -0.04 2.39 1.83 1r6eA7 GLN 125 HE21 -0.01 -0.00 -0.06 -0.04 6.97 6.85 1r6eA7 GLN 125 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.59 1r6eA7 CYS 126 H -0.15 0.61 0.09 -0.55 8.50 8.50 1r6eA7 CYS 126 HA -0.26 0.09 0.48 -0.75 4.58 4.13 1r6eA7 CYS 126 HB2 -0.84 -0.10 0.22 -0.04 2.97 2.21 1r6eA7 CYS 126 HB3 -0.88 0.04 0.21 -0.04 2.97 2.30 1r6eA7 CYS 127 H -0.15 0.24 -0.24 -0.55 8.50 7.80 1r6eA7 CYS 127 HA -0.07 0.11 0.41 -0.75 4.58 4.28 1r6eA7 CYS 127 HB2 -0.01 -0.05 0.23 -0.04 2.97 3.11 1r6eA7 CYS 127 HB3 -0.03 0.14 0.12 -0.04 2.97 3.15 1r6eA7 LYS 128 H -0.08 0.19 -0.96 -0.55 8.42 7.02 1r6eA7 LYS 128 HA -0.04 0.01 0.44 -0.75 4.32 3.98 1r6eA7 LYS 128 HB2 -0.04 0.05 0.15 -0.04 1.87 1.99 1r6eA7 LYS 128 HB3 -0.05 0.19 0.20 -0.04 1.79 2.08 1r6eA7 LYS 128 HG2 -0.04 -0.01 -0.22 -0.04 1.46 1.15 1r6eA7 LYS 128 HG3 -0.03 -0.09 0.01 -0.04 1.46 1.31 1r6eA7 LYS 128 HD2 -0.03 -0.10 -0.04 -0.04 1.69 1.48 1r6eA7 LYS 128 HD3 -0.04 -0.02 0.03 -0.04 1.68 1.62 1r6eA7 LYS 128 HE2 -0.05 0.08 -0.28 -0.04 2.99 2.71 1r6eA7 LYS 128 HE3 -0.04 -0.09 -0.05 -0.04 2.99 2.77 1r6eA7 LEU 129 H -0.07 0.43 -0.11 -0.55 8.37 8.07 1r6eA7 LEU 129 HA -0.04 0.10 0.71 -0.75 4.35 4.37 1r6eA7 LEU 129 HB2 -0.04 -0.00 0.12 -0.04 1.64 1.68 1r6eA7 LEU 129 HB3 -0.05 -0.01 0.12 -0.04 1.64 1.66 1r6eA7 LEU 129 HG -0.07 0.10 -0.03 -0.04 1.64 1.60 1r6eA7 LEU 129 HD13 -0.04 -0.01 0.01 -0.04 0.93 0.85 1r6eA7 LEU 129 HD23 -0.11 0.01 0.19 -0.04 0.89 0.94 1r6eA7 LEU 130 H -0.06 0.46 -0.10 -0.55 8.37 8.13 1r6eA7 LEU 130 HA -0.01 0.06 0.39 -0.75 4.35 4.04 1r6eA7 LEU 130 HB2 -0.04 0.04 0.22 -0.04 1.64 1.81 1r6eA7 LEU 130 HB3 0.00 0.02 -0.14 -0.04 1.64 1.48 1r6eA7 LEU 130 HG -0.11 0.26 -0.21 -0.04 1.64 1.54 1r6eA7 LEU 130 HD13 -0.12 -0.07 -0.15 -0.04 0.93 0.56 1r6eA7 LEU 130 HD23 0.10 -0.01 -0.07 -0.04 0.89 0.87 1r6eA7 ILE 131 H -0.02 0.38 -0.39 -0.55 8.25 7.66 1r6eA7 ILE 131 HA -0.01 0.09 0.43 -0.75 4.18 3.95 1r6eA7 ILE 131 HB -0.01 -0.01 0.12 -0.04 1.89 1.95 1r6eA7 ILE 131 HG12 -0.01 -0.02 0.14 -0.04 1.49 1.55 1r6eA7 ILE 131 HG13 -0.02 -0.06 0.04 -0.04 1.21 1.13 1r6eA7 ILE 131 HG23 -0.03 0.04 0.01 -0.04 0.93 0.91 1r6eA7 ILE 131 HD13 -0.02 0.01 -0.23 -0.04 0.88 0.60 1r6eA7 SER 132 H -0.02 0.39 -0.86 -0.55 8.46 7.42 1r6eA7 SER 132 HA -0.01 0.05 0.64 -0.75 4.49 4.41 1r6eA7 SER 132 HB2 -0.02 -0.09 0.14 -0.04 3.95 3.94 1r6eA7 SER 132 HB3 -0.02 0.21 0.19 -0.04 3.93 4.27 1r6eA7 LYS 133 H -0.01 0.22 0.03 -0.55 8.42 8.11 1r6eA7 LYS 133 HA -0.01 0.16 0.65 -0.75 4.32 4.37 1r6eA7 LYS 133 HB2 0.01 -0.15 0.08 -0.04 1.87 1.76 1r6eA7 LYS 133 HB3 -0.01 -0.01 0.11 -0.04 1.79 1.84 1r6eA7 LYS 133 HG2 -0.01 0.06 0.12 -0.04 1.46 1.59 1r6eA7 LYS 133 HG3 -0.00 -0.05 0.02 -0.04 1.46 1.39 1r6eA7 LYS 133 HD2 -0.02 0.12 -0.11 -0.04 1.69 1.64 1r6eA7 LYS 133 HD3 -0.02 0.02 0.11 -0.04 1.68 1.75 1r6eA7 LYS 133 HE2 -0.02 0.06 -0.03 -0.04 2.99 2.96 1r6eA7 LYS 133 HE3 -0.02 -0.10 -0.00 -0.04 2.99 2.82 1r6eA7 GLY 134 H -0.00 0.37 -0.05 -0.55 8.43 8.20 1r6eA7 GLY 134 HA2 0.00 0.04 0.25 -0.51 4.01 3.80 1r6eA7 GLY 134 HA3 0.00 0.12 0.76 -0.51 4.01 4.38 1r6eA7 VAL 135 H 0.01 0.36 0.16 -0.55 8.24 8.23 1r6eA7 VAL 135 HA 0.04 0.15 0.77 -0.75 4.13 4.33 1r6eA7 VAL 135 HB 0.04 0.07 0.03 -0.04 2.12 2.22 1r6eA7 VAL 135 HG13 0.12 -0.03 -0.15 -0.04 0.97 0.88 1r6eA7 VAL 135 HG23 0.05 0.01 -0.06 -0.04 0.95 0.90 1r6eA7 SER 136 H 0.08 0.05 0.05 -0.55 8.46 8.09 1r6eA7 SER 136 HA 0.03 0.31 0.88 -0.75 4.49 4.95 1r6eA7 SER 136 HB2 0.04 0.04 0.15 -0.04 3.95 4.13 1r6eA7 SER 136 HB3 0.04 0.12 -0.01 -0.04 3.93 4.04 1r6eA7 ILE 137 H 0.06 0.01 0.23 -0.55 8.25 8.01 1r6eA7 ILE 137 HA 0.03 0.09 0.42 -0.75 4.18 3.95 1r6eA7 ILE 137 HB 0.02 0.28 0.29 -0.04 1.89 2.44 1r6eA7 ILE 137 HG12 0.09 -0.08 -0.33 -0.04 1.49 1.13 1r6eA7 ILE 137 HG13 0.34 -0.05 0.10 -0.04 1.21 1.56 1r6eA7 ILE 137 HG23 0.03 -0.01 -0.24 -0.04 0.93 0.66 1r6eA7 ILE 137 HD13 0.04 0.03 0.11 -0.04 0.88 1.02 1r6eA7 THR 138 H 0.05 0.08 0.23 -0.55 8.28 8.09 1r6eA7 THR 138 HA 0.03 0.04 0.44 -0.75 4.39 4.14 1r6eA7 THR 138 HB 0.05 -0.05 0.22 -0.04 4.32 4.51 1r6eA7 THR 138 HG23 0.04 0.04 -0.05 -0.04 1.22 1.21 1r6eA7 PRO 139 HA 0.09 0.24 0.48 -0.51 4.44 4.75 1r6eA7 PRO 139 HB2 0.38 0.08 -0.00 -0.04 2.28 2.70 1r6eA7 PRO 139 HB3 0.16 0.07 0.12 -0.04 2.02 2.32 1r6eA7 PRO 139 HG2 0.32 0.02 0.00 -0.04 2.03 2.33 1r6eA7 PRO 139 HG3 0.20 0.09 0.06 -0.04 2.03 2.34 1r6eA7 PRO 139 HD2 0.08 -0.34 -0.08 -0.04 3.68 3.30 1r6eA7 PRO 139 HD3 0.09 0.21 0.15 -0.04 3.65 4.06 1r6eA7 PHE 140 H -0.09 0.11 -0.27 -0.55 8.34 7.53 1r6eA7 PHE 140 HA -0.51 0.08 0.56 -0.75 4.62 4.00 1r6eA7 PHE 140 HB2 -2.91 0.05 0.09 -0.04 3.15 0.34 1r6eA7 PHE 140 HB3 -0.76 -0.00 0.21 -0.04 3.06 2.47 1r6eA7 PHE 140 HD2 -0.27 0.04 -0.02 -0.04 7.28 6.98 1r6eA7 PHE 140 HE2 -0.13 -0.05 -0.54 -0.04 7.38 6.63 1r6eA7 PHE 140 HZ -0.12 -0.11 -0.16 -0.04 7.32 6.88 1r6eA7 LEU 141 H -0.09 1.28 0.20 -0.55 8.37 9.20 1r6eA7 LEU 141 HA -0.43 -0.01 0.39 -0.75 4.35 3.54 1r6eA7 LEU 141 HB2 -0.01 -0.02 -0.07 -0.04 1.64 1.50 1r6eA7 LEU 141 HB3 -0.01 0.05 0.17 -0.04 1.64 1.82 1r6eA7 LEU 141 HG 0.09 0.02 0.11 -0.04 1.64 1.81 1r6eA7 LEU 141 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.88 1r6eA7 LEU 141 HD23 0.10 -0.00 -0.14 -0.04 0.89 0.81 1r6eA7 LYS 142 H -0.06 0.68 -0.39 -0.55 8.42 8.09 1r6eA7 LYS 142 HA 0.13 -0.21 0.27 -0.75 4.32 3.75 1r6eA7 LYS 142 HB2 0.05 0.43 0.04 -0.04 1.87 2.34 1r6eA7 LYS 142 HB3 0.04 0.34 0.11 -0.04 1.79 2.24 1r6eA7 LYS 142 HG2 0.14 -0.10 -0.29 -0.04 1.46 1.16 1r6eA7 LYS 142 HG3 0.07 -0.15 -0.33 -0.04 1.46 1.01 1r6eA7 LYS 142 HD2 0.08 -0.02 -0.09 -0.04 1.69 1.62 1r6eA7 LYS 142 HD3 0.07 0.09 -0.37 -0.04 1.68 1.43 1r6eA7 LYS 142 HE2 0.15 -0.04 -0.14 -0.04 2.99 2.92 1r6eA7 LYS 142 HE3 0.09 0.00 -0.09 -0.04 2.99 2.95 1r6eA7 GLU 143 H -0.16 0.39 -0.35 -0.55 8.60 7.93 1r6eA7 GLU 143 HA -0.05 0.00 0.48 -0.75 4.29 3.97 1r6eA7 GLU 143 HB2 -0.19 0.24 0.32 -0.04 2.09 2.42 1r6eA7 GLU 143 HB3 -0.08 -0.03 0.07 -0.04 1.99 1.90 1r6eA7 GLU 143 HG2 0.05 -0.04 0.05 -0.04 2.34 2.37 1r6eA7 GLU 143 HG3 0.05 -0.01 0.02 -0.04 2.34 2.36 1r6eA7 ILE 144 H -0.49 0.49 0.06 -0.55 8.25 7.76 1r6eA7 ILE 144 HA -0.19 -0.02 0.39 -0.75 4.18 3.60 1r6eA7 ILE 144 HB 0.27 0.00 0.00 -0.04 1.89 2.12 1r6eA7 ILE 144 HG12 -0.35 0.28 0.32 -0.04 1.49 1.70 1r6eA7 ILE 144 HG13 -0.07 -0.01 0.11 -0.04 1.21 1.21 1r6eA7 ILE 144 HG23 -0.21 -0.00 0.07 -0.04 0.93 0.75 1r6eA7 ILE 144 HD13 -1.55 -0.05 -0.28 -0.04 0.88 -1.04 1r6eA7 GLY 145 H -0.26 0.63 -0.31 -0.55 8.43 7.94 1r6eA7 GLY 145 HA2 -0.79 -0.02 0.17 -0.51 4.01 2.87 1r6eA7 GLY 145 HA3 -1.08 0.07 0.05 -0.51 4.01 2.54 1r6eA7 GLU 146 H -0.48 0.38 -0.49 -0.55 8.60 7.47 1r6eA7 GLU 146 HA -0.16 0.00 0.39 -0.75 4.29 3.76 1r6eA7 GLU 146 HB2 -0.07 0.14 0.31 -0.04 2.09 2.42 1r6eA7 GLU 146 HB3 -0.09 -0.02 0.25 -0.04 1.99 2.09 1r6eA7 GLU 146 HG2 0.03 -0.01 0.02 -0.04 2.34 2.33 1r6eA7 GLU 146 HG3 0.01 -0.04 -0.06 -0.04 2.34 2.21 1r6eA7 ALA 147 H -0.16 0.77 0.08 -0.55 8.40 8.55 1r6eA7 ALA 147 HA 0.05 -0.01 0.34 -0.75 4.34 3.97 1r6eA7 ALA 147 HB3 0.04 0.04 0.04 -0.04 1.41 1.49 1r6eA7 ALA 148 H -0.28 0.36 -1.00 -0.55 8.40 6.93 1r6eA7 ALA 148 HA -0.23 -0.05 0.40 -0.75 4.34 3.71 1r6eA7 ALA 148 HB3 -0.39 -0.01 0.11 -0.04 1.41 1.08 1r6eA7 GLN 149 H -0.26 0.65 -0.20 -0.55 8.47 8.12 1r6eA7 GLN 149 HA 0.08 -0.01 0.41 -0.75 4.36 4.08 1r6eA7 GLN 149 HB2 0.44 0.02 0.08 -0.04 2.15 2.64 1r6eA7 GLN 149 HB3 0.07 0.12 0.20 -0.04 2.02 2.37 1r6eA7 GLN 149 HG2 0.21 -0.04 -0.03 -0.04 2.40 2.50 1r6eA7 GLN 149 HG3 0.09 0.00 -0.14 -0.04 2.39 2.29 1r6eA7 GLN 149 HE21 0.04 0.03 0.25 -0.04 6.97 7.25 1r6eA7 GLN 149 HE22 0.04 -0.01 0.07 -0.04 7.69 7.75 1r6eA7 ASN 150 H -0.06 0.42 -0.13 -0.55 8.53 8.22 1r6eA7 ASN 150 HA -0.02 0.13 0.63 -0.75 4.76 4.75 1r6eA7 ASN 150 HB2 0.00 -0.03 0.04 -0.04 2.88 2.85 1r6eA7 ASN 150 HB3 -0.01 0.11 0.08 -0.04 2.79 2.94 1r6eA7 ASN 150 HD21 0.02 -0.05 -0.09 -0.04 7.03 6.87 1r6eA7 ASN 150 HD22 0.00 -0.01 -0.03 -0.04 7.74 7.66 1r6eA7 ALA 151 H -0.13 0.32 -0.16 -0.55 8.40 7.87 1r6eA7 ALA 151 HA -0.23 0.06 0.54 -0.75 4.34 3.96 1r6eA7 ALA 151 HB3 -0.73 -0.04 0.15 -0.04 1.41 0.75 1r6eA7 GLY 152 H -0.12 0.12 -0.84 -0.55 8.43 7.05 1r6eA7 GLY 152 HA2 -0.07 0.02 0.21 -0.51 4.01 3.67 1r6eA7 GLY 152 HA3 -0.10 0.13 0.67 -0.51 4.01 4.19 1r6eA7 LEU 153 H -0.17 0.26 -0.16 -0.55 8.37 7.76 1r6eA7 LEU 153 HA -0.08 0.15 0.83 -0.75 4.35 4.48 1r6eA7 LEU 153 HB2 -0.24 0.02 0.15 -0.04 1.64 1.53 1r6eA7 LEU 153 HB3 -0.17 -0.22 0.04 -0.04 1.64 1.24 1r6eA7 LEU 153 HG -0.17 0.08 -0.48 -0.04 1.64 1.03 1r6eA7 LEU 153 HD13 -0.31 -0.00 -0.14 -0.04 0.93 0.44 1r6eA7 LEU 153 HD23 -0.09 0.01 -0.07 -0.04 0.89 0.70 1r6eA7 PRO 154 HA 0.20 0.09 0.46 -0.51 4.44 4.68 1r6eA7 PRO 154 HB2 0.03 0.04 -0.01 -0.04 2.28 2.29 1r6eA7 PRO 154 HB3 0.07 0.05 0.08 -0.04 2.02 2.18 1r6eA7 PRO 154 HG2 -0.00 0.02 0.10 -0.04 2.03 2.11 1r6eA7 PRO 154 HG3 0.00 0.06 0.03 -0.04 2.03 2.08 1r6eA7 PRO 154 HD2 -0.03 0.11 0.11 -0.04 3.68 3.83 1r6eA7 PRO 154 HD3 -0.03 0.07 -0.68 -0.04 3.65 2.97 1r6eA7 GLY 155 H 0.29 0.16 0.13 -0.55 8.43 8.47 1r6eA7 GLY 155 HA2 0.01 0.17 0.93 -0.51 4.01 4.60 1r6eA7 GLY 155 HA3 0.04 0.18 0.04 -0.51 4.01 3.76 1r6eA7 GLU 156 H 0.02 0.61 0.33 -0.55 8.60 9.02 1r6eA7 GLU 156 HA -0.18 0.11 0.64 -0.75 4.29 4.11 1r6eA7 GLU 156 HB2 -0.03 -0.02 -0.19 -0.04 2.09 1.81 1r6eA7 GLU 156 HB3 -0.07 -0.05 -0.09 -0.04 1.99 1.75 1r6eA7 GLU 156 HG2 -0.07 0.23 0.30 -0.04 2.34 2.77 1r6eA7 GLU 156 HG3 -0.03 -0.01 -0.14 -0.04 2.34 2.12 1r6eA7 ILE 157 H -0.23 0.28 0.19 -0.55 8.25 7.94 1r6eA7 ILE 157 HA -0.20 0.40 0.94 -0.75 4.18 4.58 1r6eA7 ILE 157 HB -1.17 -0.06 -0.41 -0.04 1.89 0.20 1r6eA7 ILE 157 HG12 -0.19 0.08 0.15 -0.04 1.49 1.49 1r6eA7 ILE 157 HG13 -0.43 -0.02 -0.08 -0.04 1.21 0.63 1r6eA7 ILE 157 HG23 -0.27 0.00 -0.07 -0.04 0.93 0.55 1r6eA7 ILE 157 HD13 -0.05 -0.04 -0.08 -0.04 0.88 0.66 1r6eA7 LYS 158 H -0.05 0.32 0.11 -0.55 8.42 8.24 1r6eA7 LYS 158 HA -0.05 0.17 0.62 -0.75 4.32 4.30 1r6eA7 LYS 158 HB2 -0.04 -0.03 -0.28 -0.04 1.87 1.48 1r6eA7 LYS 158 HB3 -0.02 -0.11 0.14 -0.04 1.79 1.76 1r6eA7 LYS 158 HG2 -0.03 -0.03 0.04 -0.04 1.46 1.40 1r6eA7 LYS 158 HG3 -0.05 0.13 0.26 -0.04 1.46 1.76 1r6eA7 LYS 158 HD2 -0.05 -0.07 -0.17 -0.04 1.69 1.36 1r6eA7 LYS 158 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.56 1r6eA7 LYS 158 HE2 -0.04 -0.02 0.02 -0.04 2.99 2.90 1r6eA7 LYS 158 HE3 -0.05 -0.01 0.07 -0.04 2.99 2.96 1r6eA7 ASN 159 H -0.01 0.18 0.07 -0.55 8.53 8.22 1r6eA7 ASN 159 HA 0.00 0.15 0.57 -0.75 4.76 4.73 1r6eA7 ASN 159 HB2 0.00 -0.02 0.17 -0.04 2.88 2.99 1r6eA7 ASN 159 HB3 0.01 0.03 0.19 -0.04 2.79 2.99 1r6eA7 ASN 159 HD21 0.01 0.01 -0.00 -0.04 7.03 7.01 1r6eA7 ASN 159 HD22 0.01 0.01 0.00 -0.04 7.74 7.72 1r6eA7 GLY 160 H 0.01 0.50 0.05 -0.55 8.43 8.45 1r6eA7 GLY 160 HA2 0.04 0.04 0.27 -0.51 4.01 3.86 1r6eA7 GLY 160 HA3 0.04 0.03 0.35 -0.51 4.01 3.92 1r6eA7 VAL 161 H 0.03 0.00 -0.45 -0.55 8.24 7.27 1r6eA7 VAL 161 HA 0.06 0.24 0.73 -0.75 4.13 4.42 1r6eA7 VAL 161 HB 0.03 0.14 -0.38 -0.04 2.12 1.87 1r6eA7 VAL 161 HG13 0.02 -0.06 -0.24 -0.04 0.97 0.65 1r6eA7 VAL 161 HG23 0.05 0.02 -0.01 -0.04 0.95 0.96 1r6eA7 PHE 162 H 0.15 0.23 -0.12 -0.55 8.34 8.04 1r6eA7 PHE 162 HA -0.03 0.37 1.07 -0.75 4.62 5.28 1r6eA7 PHE 162 HB2 -0.03 -0.05 -0.21 -0.04 3.15 2.82 1r6eA7 PHE 162 HB3 -0.05 0.06 0.23 -0.04 3.06 3.26 1r6eA7 PHE 162 HD2 -0.05 0.10 -0.33 -0.04 7.28 6.95 1r6eA7 PHE 162 HE2 -0.06 -0.13 -0.13 -0.04 7.38 7.02 1r6eA7 PHE 162 HZ -0.05 -0.06 -0.10 -0.04 7.32 7.06 1r6eA7 THR 163 H 0.23 0.65 0.29 -0.55 8.28 8.90 1r6eA7 THR 163 HA 0.05 0.19 0.87 -0.75 4.39 4.75 1r6eA7 THR 163 HB 0.07 -0.05 0.07 -0.04 4.32 4.36 1r6eA7 THR 163 HG23 0.08 0.05 -0.06 -0.04 1.22 1.25 1r6eA7 PRO 164 HA -0.07 0.28 0.47 -0.51 4.44 4.61 1r6eA7 PRO 164 HB2 -0.28 -0.08 -0.18 -0.04 2.28 1.70 1r6eA7 PRO 164 HB3 -0.42 0.07 0.07 -0.04 2.02 1.70 1r6eA7 PRO 164 HG2 -0.68 -0.02 -0.01 -0.04 2.03 1.28 1r6eA7 PRO 164 HG3 -1.80 0.03 -0.01 -0.04 2.03 0.20 1r6eA7 PRO 164 HD2 -0.65 0.07 0.20 -0.04 3.68 3.26 1r6eA7 PRO 164 HD3 -1.02 0.18 0.12 -0.04 3.65 2.89 1r6eA7 GLY 165 H -0.01 0.19 -1.13 -0.55 8.43 6.93 1r6eA7 GLY 165 HA2 -0.01 -0.01 0.33 -0.51 4.01 3.81 1r6eA7 GLY 165 HA3 -0.02 0.33 0.16 -0.51 4.01 3.97 1r6eA7 GLY 166 H -0.07 0.06 -0.36 -0.55 8.43 7.51 1r6eA7 GLY 166 HA2 -0.03 0.19 0.59 -0.51 4.01 4.25 1r6eA7 GLY 166 HA3 -0.04 -0.01 0.23 -0.51 4.01 3.68 1r6eA7 ALA 167 H -0.03 0.45 -0.68 -0.55 8.40 7.59 1r6eA7 ALA 167 HA 0.06 -0.00 0.52 -0.75 4.34 4.17 1r6eA7 ALA 167 HB3 0.08 0.07 0.10 -0.04 1.41 1.62 1r6eA7 GLY 168 H 0.04 0.22 0.06 -0.55 8.43 8.21 1r6eA7 GLY 168 HA2 0.02 0.20 0.77 -0.51 4.01 4.49 1r6eA7 GLY 168 HA3 -0.01 -0.03 0.30 -0.51 4.01 3.76 1r6eA7 ALA 169 H -0.03 0.15 0.10 -0.55 8.40 8.08 1r6eA7 ALA 169 HA -0.01 0.21 0.85 -0.75 4.34 4.64 1r6eA7 ALA 169 HB3 -0.02 0.01 -0.06 -0.04 1.41 1.30 1r6eA7 ASN 170 H -0.03 0.13 0.10 -0.55 8.53 8.19 1r6eA7 ASN 170 HA -0.11 0.13 0.38 -0.75 4.76 4.41 1r6eA7 ASN 170 HB2 -0.02 0.11 0.21 -0.04 2.88 3.15 1r6eA7 ASN 170 HB3 -0.03 -0.43 0.17 -0.04 2.79 2.46 1r6eA7 ASN 170 HD21 0.03 0.05 0.01 -0.04 7.03 7.08 1r6eA7 ASN 170 HD22 0.01 0.08 0.05 -0.04 7.74 7.84 1r6eA7 PRO 171 HA -0.30 0.13 0.37 -0.51 4.44 4.13 1r6eA7 PRO 171 HB2 -1.01 0.01 0.08 -0.04 2.28 1.33 1r6eA7 PRO 171 HB3 -0.47 0.19 0.18 -0.04 2.02 1.88 1r6eA7 PRO 171 HG2 -2.34 -0.01 0.12 -0.04 2.03 -0.24 1r6eA7 PRO 171 HG3 -0.58 -0.00 0.14 -0.04 2.03 1.55 1r6eA7 PRO 171 HD2 -0.38 -0.08 0.11 -0.04 3.68 3.29 1r6eA7 PRO 171 HD3 -0.27 0.37 -0.07 -0.04 3.65 3.63 1r6eA7 PHE 172 H -0.46 -0.09 -0.40 -0.55 8.34 6.84 1r6eA7 PHE 172 HA 0.01 0.29 0.89 -0.75 4.62 5.05 1r6eA7 PHE 172 HB2 -0.00 -0.08 0.08 -0.04 3.15 3.10 1r6eA7 PHE 172 HB3 0.00 0.06 0.02 -0.04 3.06 3.10 1r6eA7 PHE 172 HD2 0.03 0.05 -0.08 -0.04 7.28 7.23 1r6eA7 PHE 172 HE2 -0.06 0.03 0.02 -0.04 7.38 7.32 1r6eA7 PHE 172 HZ -0.13 0.19 0.00 -0.04 7.32 7.34 1r6eA7 VAL 173 H 0.12 0.05 0.04 -0.55 8.24 7.91 1r6eA7 VAL 173 HA 0.03 0.05 0.34 -0.75 4.13 3.80 1r6eA7 VAL 173 HB 0.03 -0.05 0.12 -0.04 2.12 2.18 1r6eA7 VAL 173 HG13 0.01 0.05 -0.08 -0.04 0.97 0.91 1r6eA7 VAL 173 HG23 0.04 0.01 -0.24 -0.04 0.95 0.72 1r6eA7 VAL 174 H -0.01 0.19 -0.22 -0.55 8.24 7.65 1r6eA7 VAL 174 HA 0.03 0.04 0.34 -0.75 4.13 3.78 1r6eA7 VAL 174 HB -0.03 0.30 0.08 -0.04 2.12 2.43 1r6eA7 VAL 174 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.79 1r6eA7 VAL 174 HG23 -0.01 -0.05 0.03 -0.04 0.95 0.88 1r6eA7 PRO 175 HA 0.03 0.08 0.40 -0.51 4.44 4.44 1r6eA7 PRO 175 HB2 0.04 0.04 -0.06 -0.04 2.28 2.27 1r6eA7 PRO 175 HB3 0.03 0.04 0.03 -0.04 2.02 2.08 1r6eA7 PRO 175 HG2 0.07 0.13 -0.00 -0.04 2.03 2.19 1r6eA7 PRO 175 HG3 0.03 0.11 -0.03 -0.04 2.03 2.10 1r6eA7 PRO 175 HD2 0.02 -0.01 -0.67 -0.04 3.68 2.98 1r6eA7 PRO 175 HD3 -0.01 0.19 -0.06 -0.04 3.65 3.73 1r6eA7 LEU 176 H 0.04 0.45 -0.37 -0.55 8.37 7.95 1r6eA7 LEU 176 HA -0.03 0.03 0.40 -0.75 4.35 4.00 1r6eA7 LEU 176 HB2 0.01 0.02 -0.00 -0.04 1.64 1.63 1r6eA7 LEU 176 HB3 0.03 -0.07 0.31 -0.04 1.64 1.86 1r6eA7 LEU 176 HG -0.12 -0.06 -0.07 -0.04 1.64 1.34 1r6eA7 LEU 176 HD13 -0.06 0.03 -0.06 -0.04 0.93 0.80 1r6eA7 LEU 176 HD23 -0.05 -0.03 -0.14 -0.04 0.89 0.63 1r6eA7 ILE 177 H 0.05 0.93 -0.06 -0.55 8.25 8.62 1r6eA7 ILE 177 HA 0.20 -0.05 0.37 -0.75 4.18 3.95 1r6eA7 ILE 177 HB 0.10 0.29 0.16 -0.04 1.89 2.39 1r6eA7 ILE 177 HG12 0.04 -0.08 -0.04 -0.04 1.49 1.37 1r6eA7 ILE 177 HG13 0.10 -0.05 -0.05 -0.04 1.21 1.17 1r6eA7 ILE 177 HG23 0.28 -0.01 -0.11 -0.04 0.93 1.05 1r6eA7 ILE 177 HD13 0.32 0.02 -0.19 -0.04 0.88 0.98 1r6eA7 ALA 178 H 0.05 0.37 -0.34 -0.55 8.40 7.93 1r6eA7 ALA 178 HA 0.01 0.03 0.39 -0.75 4.34 4.02 1r6eA7 ALA 178 HB3 0.02 0.07 0.10 -0.04 1.41 1.56 1r6eA7 SER 179 H 0.06 0.78 -0.21 -0.55 8.46 8.54 1r6eA7 SER 179 HA 0.04 0.05 0.41 -0.75 4.49 4.23 1r6eA7 SER 179 HB2 0.11 0.05 0.13 -0.04 3.95 4.20 1r6eA7 SER 179 HB3 0.21 0.12 0.22 -0.04 3.93 4.44 1r6eA7 ALA 180 H 0.20 0.58 -0.13 -0.55 8.40 8.50 1r6eA7 ALA 180 HA 0.26 -0.08 0.36 -0.75 4.34 4.12 1r6eA7 ALA 180 HB3 0.36 0.05 0.08 -0.04 1.41 1.86 1r6eA7 SER 181 H -0.30 0.40 -0.68 -0.55 8.46 7.34 1r6eA7 SER 181 HA -0.95 0.06 0.41 -0.75 4.49 3.25 1r6eA7 SER 181 HB2 -0.13 0.14 0.14 -0.04 3.95 4.06 1r6eA7 SER 181 HB3 -0.09 -0.06 0.01 -0.04 3.93 3.75 1r6eA7 ILE 182 H -0.17 0.36 -0.25 -0.55 8.25 7.64 1r6eA7 ILE 182 HA -0.09 0.02 0.44 -0.75 4.18 3.80 1r6eA7 ILE 182 HB -0.07 0.24 0.33 -0.04 1.89 2.34 1r6eA7 ILE 182 HG12 -0.04 -0.05 0.01 -0.04 1.49 1.37 1r6eA7 ILE 182 HG13 -0.05 -0.02 -0.02 -0.04 1.21 1.08 1r6eA7 ILE 182 HG23 -0.08 -0.02 -0.12 -0.04 0.93 0.67 1r6eA7 ILE 182 HD13 -0.02 0.01 -0.06 -0.04 0.88 0.77 1r6eA7 LYS 183 H -0.22 0.77 0.03 -0.55 8.42 8.45 1r6eA7 LYS 183 HA -0.36 0.05 0.49 -0.75 4.32 3.75 1r6eA7 LYS 183 HB2 -0.54 -0.02 -0.03 -0.04 1.87 1.23 1r6eA7 LYS 183 HB3 -0.38 0.01 0.06 -0.04 1.79 1.44 1r6eA7 LYS 183 HG2 -1.41 -0.09 -0.13 -0.04 1.46 -0.21 1r6eA7 LYS 183 HG3 -1.29 0.00 -0.24 -0.04 1.46 -0.10 1r6eA7 LYS 183 HD2 -2.52 0.03 -0.10 -0.04 1.69 -0.94 1r6eA7 LYS 183 HD3 -2.19 -0.11 -0.06 -0.04 1.68 -0.73 1r6eA7 LYS 183 HE2 -0.74 -0.05 -0.05 -0.04 2.99 2.11 1r6eA7 LYS 183 HE3 -0.68 0.06 -0.03 -0.04 2.99 2.31 1r6eA7 TYR 184 H -0.25 0.45 -0.00 -0.55 8.29 7.94 1r6eA7 TYR 184 HA 0.02 0.08 0.78 -0.75 4.56 4.69 1r6eA7 TYR 184 HB2 0.10 0.27 0.26 -0.04 3.06 3.65 1r6eA7 TYR 184 HB3 0.44 -0.28 0.11 -0.04 2.98 3.20 1r6eA7 TYR 184 HD2 0.08 -0.01 0.04 -0.04 7.15 7.22 1r6eA7 TYR 184 HE2 -0.10 0.00 -0.04 -0.04 6.85 6.68 1r6eA7 PRO 185 HA 0.10 0.24 0.38 -0.51 4.44 4.66 1r6eA7 PRO 185 HB2 0.08 -0.01 -0.05 -0.04 2.28 2.26 1r6eA7 PRO 185 HB3 0.03 0.14 0.04 -0.04 2.02 2.19 1r6eA7 PRO 185 HG2 0.12 -0.14 0.10 -0.04 2.03 2.08 1r6eA7 PRO 185 HG3 0.02 0.10 0.05 -0.04 2.03 2.16 1r6eA7 PRO 185 HD2 0.03 0.03 0.30 -0.04 3.68 4.01 1r6eA7 PRO 185 HD3 -0.07 0.38 -0.32 -0.04 3.65 3.61 1r6eA7 HIS 186 H 0.30 0.18 -0.08 -0.55 8.41 8.26 1r6eA7 HIS 186 HA 0.11 0.12 0.40 -0.75 4.63 4.50 1r6eA7 HIS 186 HB2 0.12 0.06 0.13 -0.04 3.26 3.54 1r6eA7 HIS 186 HB3 0.19 -0.12 0.10 -0.04 3.20 3.33 1r6eA7 HIS 186 HD2 0.08 -0.01 -0.15 -0.04 6.97 6.84 1r6eA7 HIS 186 HE1 0.04 0.02 -0.01 -0.04 7.75 7.76 1r6eA7 MET 187 H 0.47 0.10 -0.11 -0.55 8.47 8.38 1r6eA7 MET 187 HA 0.22 0.08 0.39 -0.75 4.52 4.46 1r6eA7 MET 187 HB2 0.40 0.01 0.08 -0.04 2.15 2.61 1r6eA7 MET 187 HB3 0.41 0.01 -0.05 -0.04 2.03 2.35 1r6eA7 MET 187 HG2 0.19 0.02 0.02 -0.04 2.63 2.81 1r6eA7 MET 187 HG3 -0.07 -0.16 0.01 -0.04 2.56 2.30 1r6eA7 MET 187 HE3 0.16 0.04 0.02 -0.04 2.10 2.28 1r6eA7 PHE 188 H 0.63 0.22 -0.63 -0.55 8.34 8.01 1r6eA7 PHE 188 HA 0.23 -0.02 0.49 -0.75 4.62 4.57 1r6eA7 PHE 188 HB2 0.16 0.33 0.14 -0.04 3.15 3.74 1r6eA7 PHE 188 HB3 0.11 -0.04 0.07 -0.04 3.06 3.16 1r6eA7 PHE 188 HD2 0.25 -0.03 0.00 -0.04 7.28 7.46 1r6eA7 PHE 188 HE2 0.06 -0.09 -0.04 -0.04 7.38 7.27 1r6eA7 PHE 188 HZ -0.06 -0.10 -0.09 -0.04 7.32 7.03 1r6eA7 ILE 189 H 0.11 0.30 -0.51 -0.55 8.25 7.60 1r6eA7 ILE 189 HA 0.01 0.05 0.37 -0.75 4.18 3.85 1r6eA7 ILE 189 HB -0.09 0.15 0.20 -0.04 1.89 2.10 1r6eA7 ILE 189 HG12 -0.04 -0.07 0.07 -0.04 1.49 1.41 1r6eA7 ILE 189 HG13 0.01 0.38 0.21 -0.04 1.21 1.78 1r6eA7 ILE 189 HG23 -0.06 -0.04 -0.11 -0.04 0.93 0.68 1r6eA7 ILE 189 HD13 -0.31 0.01 0.12 -0.04 0.88 0.66 1r6eA7 ASN 190 H -0.07 0.15 -0.25 -0.55 8.53 7.81 1r6eA7 ASN 190 HA -0.04 0.13 0.71 -0.75 4.76 4.81 1r6eA7 ASN 190 HB2 -0.08 0.09 0.08 -0.04 2.88 2.93 1r6eA7 ASN 190 HB3 -0.13 -0.15 0.09 -0.04 2.79 2.55 1r6eA7 ASN 190 HD21 -0.05 0.05 0.02 -0.04 7.03 7.01 1r6eA7 ASN 190 HD22 -0.03 0.04 0.03 -0.04 7.74 7.74 1r6eA7 HIS 191 H 0.06 0.23 0.21 -0.55 8.41 8.36 1r6eA7 HIS 191 HA -0.01 0.15 0.41 -0.75 4.63 4.43 1r6eA7 HIS 191 HB2 -0.02 0.00 0.22 -0.04 3.26 3.43 1r6eA7 HIS 191 HB3 -0.02 0.05 0.01 -0.04 3.20 3.20 1r6eA7 HIS 191 HD2 0.01 0.01 0.07 -0.04 6.97 7.01 1r6eA7 HIS 191 HE1 0.04 0.01 -0.01 -0.04 7.75 7.74 1r6eA7 ASN 192 H 0.03 0.12 -0.07 -0.55 8.53 8.06 1r6eA7 ASN 192 HA -0.03 0.11 0.32 -0.75 4.76 4.40 1r6eA7 ASN 192 HB2 -0.06 -0.05 0.03 -0.04 2.88 2.76 1r6eA7 ASN 192 HB3 -0.06 0.07 0.02 -0.04 2.79 2.78 1r6eA7 ASN 192 HD21 -0.01 -0.08 0.07 -0.04 7.03 6.98 1r6eA7 ASN 192 HD22 -0.00 0.08 0.05 -0.04 7.74 7.83 1r6eA7 GLN 193 H -0.16 0.05 -0.63 -0.55 8.47 7.19 1r6eA7 GLN 193 HA -0.45 0.05 0.53 -0.75 4.36 3.74 1r6eA7 GLN 193 HB2 -0.31 0.10 0.19 -0.04 2.15 2.09 1r6eA7 GLN 193 HB3 -0.77 0.13 0.09 -0.04 2.02 1.43 1r6eA7 GLN 193 HG2 -0.29 -0.01 0.02 -0.04 2.40 2.08 1r6eA7 GLN 193 HG3 -0.19 -0.09 -0.02 -0.04 2.39 2.05 1r6eA7 GLN 193 HE21 -0.22 -0.03 0.09 -0.04 6.97 6.77 1r6eA7 GLN 193 HE22 -0.05 -0.01 0.07 -0.04 7.69 7.66 1r6eA7 GLN 194 H -0.28 0.84 0.15 -0.55 8.47 8.63 1r6eA7 GLN 194 HA -0.25 -0.04 0.39 -0.75 4.36 3.70 1r6eA7 GLN 194 HB2 0.33 -0.03 0.09 -0.04 2.15 2.50 1r6eA7 GLN 194 HB3 -0.04 0.23 0.16 -0.04 2.02 2.33 1r6eA7 GLN 194 HG2 -0.00 0.04 0.24 -0.04 2.40 2.63 1r6eA7 GLN 194 HG3 0.11 -0.05 -0.23 -0.04 2.39 2.18 1r6eA7 GLN 194 HE21 -0.23 0.01 -0.03 -0.04 6.97 6.68 1r6eA7 GLN 194 HE22 0.09 -0.05 -0.06 -0.04 7.69 7.64 1r6eA7 VAL 195 H -0.05 0.84 -0.21 -0.55 8.24 8.28 1r6eA7 VAL 195 HA 0.06 0.02 0.43 -0.75 4.13 3.89 1r6eA7 VAL 195 HB 0.02 0.29 0.06 -0.04 2.12 2.45 1r6eA7 VAL 195 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.79 1r6eA7 VAL 195 HG23 0.10 -0.02 -0.03 -0.04 0.95 0.96 1r6eA7 SER 196 H -0.14 0.27 -0.47 -0.55 8.46 7.58 1r6eA7 SER 196 HA 0.00 0.03 0.51 -0.75 4.49 4.28 1r6eA7 SER 196 HB2 -0.27 0.10 0.41 -0.04 3.95 4.16 1r6eA7 SER 196 HB3 -0.06 -0.14 0.08 -0.04 3.93 3.77 1r6eA7 PHE 197 H -0.15 0.90 -0.07 -0.55 8.34 8.46 1r6eA7 PHE 197 HA 0.45 -0.07 0.37 -0.75 4.62 4.62 1r6eA7 PHE 197 HB2 -0.14 0.31 0.21 -0.04 3.15 3.50 1r6eA7 PHE 197 HB3 0.04 -0.08 -0.03 -0.04 3.06 2.95 1r6eA7 PHE 197 HD2 -0.87 -0.01 -0.07 -0.04 7.28 6.29 1r6eA7 PHE 197 HE2 -0.51 -0.06 -0.40 -0.04 7.38 6.36 1r6eA7 PHE 197 HZ -0.18 -0.06 -0.03 -0.04 7.32 7.01 1r6eA7 LYS 198 H 0.13 0.49 -0.39 -0.55 8.42 8.10 1r6eA7 LYS 198 HA -0.05 -0.04 0.42 -0.75 4.32 3.90 1r6eA7 LYS 198 HB2 0.04 -0.10 0.07 -0.04 1.87 1.84 1r6eA7 LYS 198 HB3 0.10 0.04 0.06 -0.04 1.79 1.95 1r6eA7 LYS 198 HG2 0.07 -0.05 0.03 -0.04 1.46 1.47 1r6eA7 LYS 198 HG3 0.06 0.20 0.11 -0.04 1.46 1.79 1r6eA7 LYS 198 HD2 0.02 0.09 -0.44 -0.04 1.69 1.32 1r6eA7 LYS 198 HD3 0.02 -0.16 -0.19 -0.04 1.68 1.31 1r6eA7 LYS 198 HE2 0.03 -0.04 -0.01 -0.04 2.99 2.93 1r6eA7 LYS 198 HE3 0.01 0.05 -0.04 -0.04 2.99 2.97 1r6eA7 ALA 199 H 0.05 0.46 -0.75 -0.55 8.40 7.61 1r6eA7 ALA 199 HA 0.02 0.08 0.65 -0.75 4.34 4.33 1r6eA7 ALA 199 HB3 0.05 0.04 0.17 -0.04 1.41 1.63 1r6eA7 TYR 200 H 0.17 0.53 0.11 -0.55 8.29 8.55 1r6eA7 TYR 200 HA 0.04 0.09 0.52 -0.75 4.56 4.46 1r6eA7 TYR 200 HB2 0.04 0.00 0.08 -0.04 3.06 3.15 1r6eA7 TYR 200 HB3 0.06 0.07 0.12 -0.04 2.98 3.19 1r6eA7 TYR 200 HD2 0.12 0.04 -0.10 -0.04 7.15 7.17 1r6eA7 TYR 200 HE2 0.11 -0.01 -0.01 -0.04 6.85 6.90 1r6eA7 ALA 201 H -0.72 0.55 -0.16 -0.55 8.40 7.52 1r6eA7 ALA 201 HA -0.44 0.02 0.34 -0.75 4.34 3.50 1r6eA7 ALA 201 HB3 -0.34 -0.03 0.07 -0.04 1.41 1.07 1r6eA7 GLU 202 H -0.09 0.35 -0.55 -0.55 8.60 7.77 1r6eA7 GLU 202 HA 0.06 -0.06 0.48 -0.75 4.29 4.01 1r6eA7 GLU 202 HB2 0.02 0.02 0.15 -0.04 2.09 2.24 1r6eA7 GLU 202 HB3 0.01 0.19 0.20 -0.04 1.99 2.35 1r6eA7 GLU 202 HG2 0.04 0.02 -0.03 -0.04 2.34 2.33 1r6eA7 GLU 202 HG3 0.06 0.00 -0.27 -0.04 2.34 2.09 1r6eA7 LYS 203 H 0.02 0.41 -0.29 -0.55 8.42 8.00 1r6eA7 LYS 203 HA 0.06 -0.01 0.35 -0.75 4.32 3.97 1r6eA7 LYS 203 HB2 0.06 0.13 0.16 -0.04 1.87 2.19 1r6eA7 LYS 203 HB3 0.10 0.10 0.15 -0.04 1.79 2.10 1r6eA7 LYS 203 HG2 0.07 -0.01 -0.07 -0.04 1.46 1.41 1r6eA7 LYS 203 HG3 0.06 -0.06 0.09 -0.04 1.46 1.51 1r6eA7 LYS 203 HD2 0.06 0.03 -0.01 -0.04 1.69 1.73 1r6eA7 LYS 203 HD3 0.05 -0.01 -0.01 -0.04 1.68 1.67 1r6eA7 LYS 203 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 1r6eA7 LYS 203 HE3 0.04 -0.04 0.00 -0.04 2.99 2.95 1r6eA7 ILE 204 H 0.04 0.38 -0.44 -0.55 8.25 7.68 1r6eA7 ILE 204 HA 0.06 0.11 0.58 -0.75 4.18 4.17 1r6eA7 ILE 204 HB 0.04 -0.04 0.00 -0.04 1.89 1.86 1r6eA7 ILE 204 HG12 -0.03 0.15 0.27 -0.04 1.49 1.84 1r6eA7 ILE 204 HG13 -0.00 -0.08 0.14 -0.04 1.21 1.23 1r6eA7 ILE 204 HG23 0.18 0.03 -0.02 -0.04 0.93 1.07 1r6eA7 ILE 204 HD13 0.03 -0.03 -0.10 -0.04 0.88 0.74 1r6eA7 VAL 205 H 0.03 0.45 -0.03 -0.55 8.24 8.14 1r6eA7 VAL 205 HA -0.08 0.04 0.43 -0.75 4.13 3.76 1r6eA7 VAL 205 HB -0.11 -0.04 0.13 -0.04 2.12 2.06 1r6eA7 VAL 205 HG13 0.09 0.00 0.12 -0.04 0.97 1.14 1r6eA7 VAL 205 HG23 0.19 -0.00 0.05 -0.04 0.95 1.14 1r6eA7 MET 206 H 0.07 0.33 -0.69 -0.55 8.47 7.64 1r6eA7 MET 206 HA 0.17 -0.04 0.30 -0.75 4.52 4.20 1r6eA7 MET 206 HB2 0.11 -0.04 -0.01 -0.04 2.15 2.17 1r6eA7 MET 206 HB3 0.08 0.39 0.00 -0.04 2.03 2.45 1r6eA7 MET 206 HG2 0.07 0.09 -0.35 -0.04 2.63 2.40 1r6eA7 MET 206 HG3 0.09 -0.31 0.01 -0.04 2.56 2.30 1r6eA7 MET 206 HE3 0.05 0.08 0.00 -0.04 2.10 2.19 1r6eA7 LYS 207 H 0.03 0.65 -0.56 -0.55 8.42 7.98 1r6eA7 LYS 207 HA 0.04 0.12 0.82 -0.75 4.32 4.54 1r6eA7 LYS 207 HB2 0.02 -0.02 0.12 -0.04 1.87 1.95 1r6eA7 LYS 207 HB3 0.03 -0.01 0.06 -0.04 1.79 1.83 1r6eA7 LYS 207 HG2 0.01 0.26 0.14 -0.04 1.46 1.84 1r6eA7 LYS 207 HG3 -0.01 -0.00 -0.26 -0.04 1.46 1.15 1r6eA7 LYS 207 HD2 0.01 -0.02 0.01 -0.04 1.69 1.66 1r6eA7 LYS 207 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.60 1r6eA7 LYS 207 HE2 -0.01 0.01 -0.09 -0.04 2.99 2.87 1r6eA7 LYS 207 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1r6eA7 GLU 208 H -0.04 0.34 0.04 -0.55 8.60 8.40 1r6eA7 GLU 208 HA -0.08 0.16 0.80 -0.75 4.29 4.43 1r6eA7 GLU 208 HB2 -0.11 -0.02 0.18 -0.04 2.09 2.10 1r6eA7 GLU 208 HB3 -0.24 -0.03 0.04 -0.04 1.99 1.72 1r6eA7 GLU 208 HG2 -0.10 0.03 -0.14 -0.04 2.34 2.09 1r6eA7 GLU 208 HG3 -0.10 -0.04 0.07 -0.04 2.34 2.23 1r6eA7 VAL 209 H -0.11 1.18 0.33 -0.55 8.24 9.10 1r6eA7 VAL 209 HA -0.34 0.05 0.42 -0.75 4.13 3.51 1r6eA7 VAL 209 HB -0.00 0.04 0.03 -0.04 2.12 2.14 1r6eA7 VAL 209 HG13 -0.28 -0.01 0.02 -0.04 0.97 0.66 1r6eA7 VAL 209 HG23 0.27 -0.09 -0.26 -0.04 0.95 0.82 1r6eA7 THR 210 H 0.04 0.12 -0.53 -0.55 8.28 7.36 1r6eA7 THR 210 HA 0.44 -0.06 0.38 -0.75 4.39 4.40 1r6eA7 THR 210 HB 0.06 0.05 -0.04 -0.04 4.32 4.35 1r6eA7 THR 210 HG23 0.12 -0.03 0.12 -0.04 1.22 1.39 1r6eA7 PRO 211 HA -0.00 0.07 0.38 -0.51 4.44 4.38 1r6eA7 PRO 211 HB2 -0.05 0.02 -0.03 -0.04 2.28 2.17 1r6eA7 PRO 211 HB3 -0.02 0.01 0.07 -0.04 2.02 2.03 1r6eA7 PRO 211 HG2 -0.11 0.10 0.02 -0.04 2.03 2.00 1r6eA7 PRO 211 HG3 -0.05 -0.00 0.05 -0.04 2.03 1.98 1r6eA7 PRO 211 HD2 -0.08 0.01 -0.93 -0.04 3.68 2.63 1r6eA7 PRO 211 HD3 -0.02 0.13 -0.07 -0.04 3.65 3.65 1r6eA7 LEU 212 H -0.34 0.40 -0.33 -0.55 8.37 7.56 1r6eA7 LEU 212 HA -0.13 0.06 0.40 -0.75 4.35 3.93 1r6eA7 LEU 212 HB2 -0.77 0.02 -0.01 -0.04 1.64 0.84 1r6eA7 LEU 212 HB3 -0.18 -0.02 0.10 -0.04 1.64 1.50 1r6eA7 LEU 212 HG -0.45 0.15 0.24 -0.04 1.64 1.54 1r6eA7 LEU 212 HD13 -0.17 0.00 -0.07 -0.04 0.93 0.66 1r6eA7 LEU 212 HD23 -0.12 0.05 -0.19 -0.04 0.89 0.59 1r6eA7 PHE 213 H -0.39 0.35 -0.54 -0.55 8.34 7.22 1r6eA7 PHE 213 HA 0.01 0.04 0.50 -0.75 4.62 4.41 1r6eA7 PHE 213 HB2 0.01 0.23 0.06 -0.04 3.15 3.41 1r6eA7 PHE 213 HB3 -0.00 -0.00 -0.08 -0.04 3.06 2.93 1r6eA7 PHE 213 HD2 0.01 -0.05 0.00 -0.04 7.28 7.20 1r6eA7 PHE 213 HE2 0.04 -0.05 -0.09 -0.04 7.38 7.23 1r6eA7 PHE 213 HZ 0.10 -0.14 0.01 -0.04 7.32 7.25 1r6eA7 ASN 214 H 0.02 0.47 -0.67 -0.55 8.53 7.81 1r6eA7 ASN 214 HA 0.06 0.05 0.48 -0.75 4.76 4.59 1r6eA7 ASN 214 HB2 0.03 -0.05 0.16 -0.04 2.88 2.98 1r6eA7 ASN 214 HB3 0.01 0.07 0.21 -0.04 2.79 3.04 1r6eA7 ASN 214 HD21 0.02 0.04 0.14 -0.04 7.03 7.18 1r6eA7 ASN 214 HD22 0.02 -0.05 0.02 -0.04 7.74 7.69 1r6eA7 LYS 215 H 0.07 0.39 -0.57 -0.55 8.42 7.76 1r6eA7 LYS 215 HA 0.02 0.19 0.86 -0.75 4.32 4.64 1r6eA7 LYS 215 HB2 0.03 -0.05 0.05 -0.04 1.87 1.86 1r6eA7 LYS 215 HB3 0.03 0.09 -0.08 -0.04 1.79 1.79 1r6eA7 LYS 215 HG2 0.08 0.17 -0.03 -0.04 1.46 1.64 1r6eA7 LYS 215 HG3 0.07 -0.14 -0.01 -0.04 1.46 1.34 1r6eA7 LYS 215 HD2 0.06 -0.09 -0.01 -0.04 1.69 1.62 1r6eA7 LYS 215 HD3 0.04 -0.03 -0.02 -0.04 1.68 1.64 1r6eA7 LYS 215 HE2 0.04 0.26 0.12 -0.04 2.99 3.37 1r6eA7 LYS 215 HE3 0.17 -0.12 0.03 -0.04 2.99 3.03 1r6eA7 GLY 216 H 0.05 0.12 0.04 -0.55 8.43 8.08 1r6eA7 GLY 216 HA2 0.02 0.08 0.41 -0.51 4.01 4.01 1r6eA7 GLY 216 HA3 0.02 0.02 0.43 -0.51 4.01 3.97 1r6eA7 THR 217 H 0.01 0.16 0.09 -0.55 8.28 7.99 1r6eA7 THR 217 HA 0.01 0.20 0.80 -0.75 4.39 4.63 1r6eA7 THR 217 HB -0.01 0.02 0.18 -0.04 4.32 4.47 1r6eA7 THR 217 HG23 0.00 0.06 -0.19 -0.04 1.22 1.06 1r6eA7 MET 218 H 0.03 0.00 0.06 -0.55 8.47 8.02 1r6eA7 MET 218 HA -0.08 0.19 0.54 -0.75 4.52 4.43 1r6eA7 MET 218 HB2 0.11 -0.14 0.21 -0.04 2.15 2.29 1r6eA7 MET 218 HB3 0.18 0.01 0.11 -0.04 2.03 2.28 1r6eA7 MET 218 HG2 0.19 -0.02 0.01 -0.04 2.63 2.77 1r6eA7 MET 218 HG3 -0.09 0.18 0.16 -0.04 2.56 2.77 1r6eA7 MET 218 HE3 -0.03 0.01 0.03 -0.04 2.10 2.08 1r6eA7 PRO 219 HA -0.10 0.05 0.48 -0.51 4.44 4.36 1r6eA7 PRO 219 HB2 -0.13 -0.05 -0.01 -0.04 2.28 2.05 1r6eA7 PRO 219 HB3 -0.13 0.07 0.11 -0.04 2.02 2.03 1r6eA7 PRO 219 HG2 -0.56 -0.07 0.07 -0.04 2.03 1.42 1r6eA7 PRO 219 HG3 -0.52 -0.01 0.22 -0.04 2.03 1.68 1r6eA7 PRO 219 HD2 -0.32 0.03 0.29 -0.04 3.68 3.64 1r6eA7 PRO 219 HD3 -0.22 0.32 0.31 -0.04 3.65 4.02 1r6eA7 THR 220 H -0.06 0.07 0.19 -0.55 8.28 7.93 1r6eA7 THR 220 HA -0.08 0.29 0.59 -0.75 4.39 4.44 1r6eA7 THR 220 HB 0.04 -0.30 0.06 -0.04 4.32 4.08 1r6eA7 THR 220 HG23 0.10 0.06 0.09 -0.04 1.22 1.42 1r6eA7 PRO 221 HA 0.05 0.13 0.40 -0.51 4.44 4.50 1r6eA7 PRO 221 HB2 0.16 0.01 0.06 -0.04 2.28 2.47 1r6eA7 PRO 221 HB3 0.33 0.07 0.07 -0.04 2.02 2.45 1r6eA7 PRO 221 HG2 0.15 0.05 0.29 -0.04 2.03 2.48 1r6eA7 PRO 221 HG3 0.32 0.04 0.16 -0.04 2.03 2.51 1r6eA7 PRO 221 HD2 0.19 0.11 0.32 -0.04 3.68 4.27 1r6eA7 PRO 221 HD3 0.50 0.30 0.16 -0.04 3.65 4.57 1r6eA7 GLN 222 H 0.08 0.26 -0.04 -0.55 8.47 8.21 1r6eA7 GLN 222 HA 0.04 0.10 0.47 -0.75 4.36 4.22 1r6eA7 GLN 222 HB2 0.05 0.07 0.07 -0.04 2.15 2.30 1r6eA7 GLN 222 HB3 0.05 0.01 0.08 -0.04 2.02 2.12 1r6eA7 GLN 222 HG2 0.03 0.04 -0.03 -0.04 2.40 2.41 1r6eA7 GLN 222 HG3 0.03 0.01 -0.23 -0.04 2.39 2.16 1r6eA7 GLN 222 HE21 0.02 -0.09 0.22 -0.04 6.97 7.08 1r6eA7 GLN 222 HE22 0.02 0.03 0.03 -0.04 7.69 7.73 1r6eA7 GLN 223 H 0.04 0.02 -0.54 -0.55 8.47 7.44 1r6eA7 GLN 223 HA 0.02 0.13 0.56 -0.75 4.36 4.33 1r6eA7 GLN 223 HB2 0.02 0.07 0.09 -0.04 2.15 2.29 1r6eA7 GLN 223 HB3 0.02 -0.09 0.14 -0.04 2.02 2.05 1r6eA7 GLN 223 HG2 0.00 0.01 0.15 -0.04 2.40 2.52 1r6eA7 GLN 223 HG3 0.06 0.06 -0.39 -0.04 2.39 2.09 1r6eA7 GLN 223 HE21 0.00 -0.09 0.13 -0.04 6.97 6.97 1r6eA7 GLN 223 HE22 0.00 0.13 0.04 -0.04 7.69 7.82 1r6eA7 PHE 224 H 0.11 0.82 -0.01 -0.55 8.34 8.71 1r6eA7 PHE 224 HA -0.06 0.08 0.46 -0.75 4.62 4.35 1r6eA7 PHE 224 HB2 -0.14 0.04 0.03 -0.04 3.15 3.04 1r6eA7 PHE 224 HB3 -0.11 -0.01 0.10 -0.04 3.06 3.00 1r6eA7 PHE 224 HD2 -0.07 -0.04 -0.01 -0.04 7.28 7.13 1r6eA7 PHE 224 HE2 -0.05 0.11 -0.16 -0.04 7.38 7.24 1r6eA7 PHE 224 HZ -0.10 0.05 -0.18 -0.04 7.32 7.05 1r6eA7 GLN 225 H 0.06 0.80 -0.02 -0.55 8.47 8.76 1r6eA7 GLN 225 HA -0.15 -0.02 0.36 -0.75 4.36 3.80 1r6eA7 GLN 225 HB2 0.04 -0.03 0.12 -0.04 2.15 2.24 1r6eA7 GLN 225 HB3 0.02 0.02 0.23 -0.04 2.02 2.25 1r6eA7 GLN 225 HG2 0.01 0.01 -0.07 -0.04 2.40 2.32 1r6eA7 GLN 225 HG3 -0.02 -0.08 -0.21 -0.04 2.39 2.04 1r6eA7 GLN 225 HE21 -0.02 -0.04 0.05 -0.04 6.97 6.93 1r6eA7 GLN 225 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.65 1r6eA7 LEU 226 H -0.02 0.32 -0.50 -0.55 8.37 7.62 1r6eA7 LEU 226 HA -0.02 -0.01 0.40 -0.75 4.35 3.97 1r6eA7 LEU 226 HB2 -0.00 0.40 0.24 -0.04 1.64 2.23 1r6eA7 LEU 226 HB3 -0.01 0.02 0.05 -0.04 1.64 1.66 1r6eA7 LEU 226 HG 0.00 -0.06 0.04 -0.04 1.64 1.58 1r6eA7 LEU 226 HD13 0.01 -0.00 0.03 -0.04 0.93 0.93 1r6eA7 LEU 226 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.82 1r6eA7 THR 227 H -0.06 0.55 -0.07 -0.55 8.28 8.15 1r6eA7 THR 227 HA -0.03 0.00 0.34 -0.75 4.39 3.95 1r6eA7 THR 227 HB -0.01 0.12 0.18 -0.04 4.32 4.57 1r6eA7 THR 227 HG23 -0.13 0.02 -0.02 -0.04 1.22 1.05 1r6eA7 ILE 228 H -0.28 0.52 -0.59 -0.55 8.25 7.34 1r6eA7 ILE 228 HA -0.20 0.04 0.55 -0.75 4.18 3.82 1r6eA7 ILE 228 HB -0.75 0.36 0.08 -0.04 1.89 1.54 1r6eA7 ILE 228 HG12 -0.19 -0.06 0.00 -0.04 1.49 1.21 1r6eA7 ILE 228 HG13 -0.57 0.00 -0.03 -0.04 1.21 0.57 1r6eA7 ILE 228 HG23 -0.14 0.01 -0.02 -0.04 0.93 0.74 1r6eA7 ILE 228 HD13 -0.25 0.05 -0.39 -0.04 0.88 0.25 1r6eA7 GLU 229 H -0.10 1.20 0.27 -0.55 8.60 9.42 1r6eA7 GLU 229 HA 0.01 -0.05 0.44 -0.75 4.29 3.94 1r6eA7 GLU 229 HB2 -0.03 0.28 0.31 -0.04 2.09 2.61 1r6eA7 GLU 229 HB3 -0.01 -0.04 0.00 -0.04 1.99 1.91 1r6eA7 GLU 229 HG2 -0.01 -0.05 0.05 -0.04 2.34 2.30 1r6eA7 GLU 229 HG3 -0.02 -0.02 0.09 -0.04 2.34 2.35 1r6eA7 ASN 230 H -0.01 0.92 -0.33 -0.55 8.53 8.56 1r6eA7 ASN 230 HA 0.03 -0.04 0.32 -0.75 4.76 4.31 1r6eA7 ASN 230 HB2 -0.01 0.25 0.10 -0.04 2.88 3.19 1r6eA7 ASN 230 HB3 0.03 -0.01 -0.04 -0.04 2.79 2.73 1r6eA7 ASN 230 HD21 0.02 -0.01 0.02 -0.04 7.03 7.02 1r6eA7 ASN 230 HD22 0.01 -0.02 -0.01 -0.04 7.74 7.67 1r6eA7 ILE 231 H 0.11 0.80 -0.48 -0.55 8.25 8.13 1r6eA7 ILE 231 HA 0.29 0.09 0.76 -0.75 4.18 4.58 1r6eA7 ILE 231 HB 0.33 0.05 0.13 -0.04 1.89 2.36 1r6eA7 ILE 231 HG12 0.07 -0.06 -0.01 -0.04 1.49 1.45 1r6eA7 ILE 231 HG13 0.04 0.19 0.11 -0.04 1.21 1.51 1r6eA7 ILE 231 HG23 0.18 -0.01 0.15 -0.04 0.93 1.21 1r6eA7 ILE 231 HD13 -0.14 -0.03 -0.08 -0.04 0.88 0.58 1r6eA7 ALA 232 H 0.17 0.41 0.01 -0.55 8.40 8.43 1r6eA7 ALA 232 HA -0.75 0.05 0.55 -0.75 4.34 3.44 1r6eA7 ALA 232 HB3 -0.06 0.01 0.15 -0.04 1.41 1.47 1r6eA7 ASN 233 H 0.02 1.19 0.19 -0.55 8.53 9.38 1r6eA7 ASN 233 HA -0.02 0.02 0.34 -0.75 4.76 4.35 1r6eA7 ASN 233 HB2 0.02 0.26 0.10 -0.04 2.88 3.22 1r6eA7 ASN 233 HB3 0.01 -0.01 -0.08 -0.04 2.79 2.67 1r6eA7 ASN 233 HD21 -0.00 0.13 0.01 -0.04 7.03 7.12 1r6eA7 ASN 233 HD22 -0.01 -0.04 -0.04 -0.04 7.74 7.62 1r6eA7 LYS 234 H 0.10 0.20 -0.67 -0.55 8.42 7.49 1r6eA7 LYS 234 HA 0.00 0.03 0.47 -0.75 4.32 4.07 1r6eA7 LYS 234 HB2 0.10 0.39 0.27 -0.04 1.87 2.59 1r6eA7 LYS 234 HB3 0.26 -0.00 0.16 -0.04 1.79 2.17 1r6eA7 LYS 234 HG2 -0.10 -0.03 -0.04 -0.04 1.46 1.24 1r6eA7 LYS 234 HG3 -0.00 -0.03 0.07 -0.04 1.46 1.45 1r6eA7 LYS 234 HD2 0.01 -0.04 0.00 -0.04 1.69 1.62 1r6eA7 LYS 234 HD3 0.11 0.04 0.03 -0.04 1.68 1.82 1r6eA7 LYS 234 HE2 -0.09 0.04 -0.06 -0.04 2.99 2.83 1r6eA7 LYS 234 HE3 -0.22 -0.03 -0.06 -0.04 2.99 2.64 1r6eA7 TYR 235 H 0.28 0.36 -0.30 -0.55 8.29 8.08 1r6eA7 TYR 235 HA -0.04 0.03 0.42 -0.75 4.56 4.22 1r6eA7 TYR 235 HB2 -0.30 0.18 0.18 -0.04 3.06 3.08 1r6eA7 TYR 235 HB3 -0.17 -0.04 -0.03 -0.04 2.98 2.70 1r6eA7 TYR 235 HD2 0.06 0.13 0.06 -0.04 7.15 7.36 1r6eA7 TYR 235 HE2 0.12 -0.04 -0.03 -0.04 6.85 6.86 1r6eA7 LEU 236 H 0.01 0.17 -0.46 -0.55 8.37 7.54 1r6eA7 LEU 236 HA -0.05 -0.03 0.31 -0.75 4.35 3.82 1r6eA7 LEU 236 HB2 -0.05 0.26 0.16 -0.04 1.64 1.97 1r6eA7 LEU 236 HB3 -0.02 0.07 0.20 -0.04 1.64 1.84 1r6eA7 LEU 236 HG -0.03 0.02 -0.27 -0.04 1.64 1.32 1r6eA7 LEU 236 HD13 -0.06 -0.01 -0.05 -0.04 0.93 0.77 1r6eA7 LEU 236 HD23 -0.03 -0.03 -0.06 -0.04 0.89 0.73 1r6eA7 GLN 237 H -0.02 0.39 -0.19 -0.55 8.47 8.10 1r6eA7 GLN 237 HA -0.02 -0.01 0.24 -0.75 4.36 3.81 1r6eA7 GLN 237 HB2 -0.03 -0.10 0.02 -0.04 2.15 2.00 1r6eA7 GLN 237 HB3 -0.02 -0.02 0.06 -0.04 2.02 2.00 1r6eA7 GLN 237 HG2 -0.02 0.22 0.17 -0.04 2.40 2.73 1r6eA7 GLN 237 HG3 -0.04 0.17 -0.05 -0.04 2.39 2.43 1r6eA7 GLN 237 HE21 -0.02 0.01 0.05 -0.04 6.97 6.97 1r6eA7 GLN 237 HE22 -0.03 -0.05 0.05 -0.04 7.69 7.61 1r6eA7 ASN 238 H -0.04 0.11 -0.04 -0.55 8.53 8.01 1r6eA7 ASN 238 HA -0.05 -0.05 0.31 -0.75 4.76 4.22 1r6eA7 ASN 238 HB2 -0.04 0.19 -0.60 -0.04 2.88 2.39 1r6eA7 ASN 238 HB3 -0.03 0.07 0.27 -0.04 2.79 3.07 1r6eA7 ASN 238 HD21 -0.07 0.14 -0.00 -0.04 7.03 7.06 1r6eA7 ASN 238 HD22 -0.08 -0.10 -0.01 -0.04 7.74 7.51 1r6eA7 ALA 239 H -0.03 0.02 -0.11 -0.55 8.40 7.74 1r6eA7 ALA 239 HA -0.02 -0.07 0.33 -0.75 4.34 3.84 1r6eA7 ALA 239 HB3 -0.02 0.02 -0.01 -0.04 1.41 1.36 1r6eA7 SER 240 H -0.02 0.98 -0.09 -0.55 8.46 8.79 1r6eA7 SER 240 HA -0.02 0.00 0.18 -0.75 4.49 3.90 1r6eA7 SER 240 HB2 -0.01 -0.06 -0.33 -0.04 3.95 3.50 1r6eA7 SER 240 HB3 -0.01 -0.04 0.04 -0.04 3.93 3.88