============================================================================= 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 1.000 137.893 7.770 -12.173 -99.200 -91.000 TYR 34 0.840 130.681 14.900 3.232 -99.200 -91.000 TYR 47 0.840 121.236 -1.214 5.810 -99.200 -91.000 PHE 68 1.000 122.518 -9.070 4.692 -99.200 -91.000 PHE 90 1.000 118.004 0.285 12.009 -99.200 -91.000 PHE 100 1.000 130.235 8.150 1.757 -99.200 -91.000 TYR 112 0.840 138.741 4.247 -16.010 -99.200 -91.000 HIS 114 0.900 137.560 -1.361 -23.011 -99.200 -91.000 PHE 116 1.000 132.986 1.643 -14.101 -99.200 -91.000 HIS 119 0.900 125.204 -8.080 -14.618 -99.200 -91.000 PHE 125 1.000 135.076 -1.561 -12.475 -99.200 -91.000 TYR 128 0.840 137.251 -0.262 -7.191 -99.200 -91.000 PHE 141 1.000 133.166 5.665 9.999 -99.200 -91.000 PHE 152 1.000 128.012 -1.044 10.342 -99.200 -91.000 TYR 163 0.840 119.896 -14.661 5.191 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r6eA12 GLU 73 HA 0.09 -0.09 0.18 -0.75 4.29 3.71 1r6eA12 GLU 73 HB2 0.06 0.02 0.04 -0.04 2.09 2.18 1r6eA12 GLU 73 HB3 0.02 -0.00 0.08 -0.04 1.99 2.05 1r6eA12 GLU 73 HG2 -0.01 0.02 -0.06 -0.04 2.34 2.26 1r6eA12 GLU 73 HG3 0.08 -0.05 -0.19 -0.04 2.34 2.15 1r6eA12 GLY 74 H 0.06 0.14 0.05 -0.55 8.43 8.14 1r6eA12 GLY 74 HA2 0.03 0.20 0.93 -0.51 4.01 4.66 1r6eA12 GLY 74 HA3 0.03 0.02 0.34 -0.51 4.01 3.89 1r6eA12 ARG 75 H 0.03 0.29 -0.00 -0.55 8.46 8.23 1r6eA12 ARG 75 HA 0.04 0.12 0.94 -0.75 4.34 4.69 1r6eA12 ARG 75 HB2 0.04 0.10 0.05 -0.04 1.90 2.05 1r6eA12 ARG 75 HB3 0.05 0.01 0.22 -0.04 1.80 2.04 1r6eA12 ARG 75 HG2 0.19 0.01 -0.02 -0.04 1.67 1.81 1r6eA12 ARG 75 HG3 0.09 -0.07 0.06 -0.04 1.67 1.71 1r6eA12 ARG 75 HD2 0.09 -0.18 -0.90 -0.04 3.22 2.18 1r6eA12 ARG 75 HD3 0.11 0.09 -0.21 -0.04 3.22 3.18 1r6eA12 ALA 76 H 0.02 0.22 -0.20 -0.55 8.40 7.89 1r6eA12 ALA 76 HA 0.01 0.19 0.58 -0.75 4.34 4.37 1r6eA12 ALA 76 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 1r6eA12 VAL 77 H 0.01 -0.13 -0.65 -0.55 8.24 6.92 1r6eA12 VAL 77 HA 0.01 0.24 0.74 -0.75 4.13 4.36 1r6eA12 VAL 77 HB 0.01 -0.13 0.01 -0.04 2.12 1.98 1r6eA12 VAL 77 HG13 0.01 0.02 -0.11 -0.04 0.97 0.85 1r6eA12 VAL 77 HG23 0.01 0.05 -0.30 -0.04 0.95 0.67 1r6eA12 LEU 78 H 0.02 -0.07 0.03 -0.55 8.37 7.80 1r6eA12 LEU 78 HA 0.02 -0.06 0.33 -0.75 4.35 3.88 1r6eA12 LEU 78 HB2 0.01 0.03 -0.18 -0.04 1.64 1.46 1r6eA12 LEU 78 HB3 0.01 0.30 0.13 -0.04 1.64 2.04 1r6eA12 LEU 78 HG 0.04 0.01 0.13 -0.04 1.64 1.78 1r6eA12 LEU 78 HD13 0.06 -0.03 -0.02 -0.04 0.93 0.90 1r6eA12 LEU 78 HD23 -0.07 0.01 0.00 -0.04 0.89 0.79 1r6eA12 THR 79 H 0.00 0.13 0.02 -0.55 8.28 7.88 1r6eA12 THR 79 HA 0.01 0.08 0.35 -0.75 4.39 4.07 1r6eA12 THR 79 HB 0.01 0.37 -0.17 -0.04 4.32 4.49 1r6eA12 THR 79 HG23 0.00 0.02 -0.33 -0.04 1.22 0.87 1r6eA12 SER 80 H -0.01 0.21 0.06 -0.55 8.46 8.18 1r6eA12 SER 80 HA -0.03 0.07 0.39 -0.75 4.49 4.17 1r6eA12 SER 80 HB2 -0.01 0.04 -0.05 -0.04 3.95 3.89 1r6eA12 SER 80 HB3 -0.01 0.14 -0.31 -0.04 3.93 3.71 1r6eA12 LYS 81 H -0.03 0.67 0.32 -0.55 8.42 8.83 1r6eA12 LYS 81 HA -0.11 -0.00 0.61 -0.75 4.32 4.06 1r6eA12 LYS 81 HB2 -0.06 0.13 -0.14 -0.04 1.87 1.77 1r6eA12 LYS 81 HB3 -0.02 0.05 0.04 -0.04 1.79 1.81 1r6eA12 LYS 81 HG2 -0.00 0.04 0.03 -0.04 1.46 1.48 1r6eA12 LYS 81 HG3 -0.04 -0.26 -0.34 -0.04 1.46 0.78 1r6eA12 LYS 81 HD2 -0.02 0.02 -0.14 -0.04 1.69 1.51 1r6eA12 LYS 81 HD3 -0.01 0.04 -0.06 -0.04 1.68 1.61 1r6eA12 LYS 81 HE2 0.02 -0.02 -0.23 -0.04 2.99 2.72 1r6eA12 LYS 81 HE3 0.02 0.05 -0.07 -0.04 2.99 2.95 1r6eA12 THR 82 H -0.11 0.08 -0.03 -0.55 8.28 7.67 1r6eA12 THR 82 HA -0.01 0.32 0.88 -0.75 4.39 4.83 1r6eA12 THR 82 HB -0.15 0.12 0.05 -0.04 4.32 4.30 1r6eA12 THR 82 HG23 -0.01 0.07 -0.05 -0.04 1.22 1.18 1r6eA12 VAL 83 H -0.34 0.12 0.14 -0.55 8.24 7.61 1r6eA12 VAL 83 HA -0.04 0.19 0.48 -0.75 4.13 4.01 1r6eA12 VAL 83 HB -0.41 -0.12 0.19 -0.04 2.12 1.74 1r6eA12 VAL 83 HG13 0.06 0.03 -0.12 -0.04 0.97 0.90 1r6eA12 VAL 83 HG23 -1.05 0.05 0.04 -0.04 0.95 -0.04 1r6eA12 LYS 84 H -0.20 0.03 -0.02 -0.55 8.42 7.68 1r6eA12 LYS 84 HA 0.11 0.12 0.26 -0.75 4.32 4.05 1r6eA12 LYS 84 HB2 -0.26 -0.19 0.12 -0.04 1.87 1.50 1r6eA12 LYS 84 HB3 -0.14 0.13 -0.09 -0.04 1.79 1.65 1r6eA12 LYS 84 HG2 -0.68 0.04 0.03 -0.04 1.46 0.82 1r6eA12 LYS 84 HG3 -1.56 -0.02 0.05 -0.04 1.46 -0.11 1r6eA12 LYS 84 HD2 -0.19 0.04 0.09 -0.04 1.69 1.59 1r6eA12 LYS 84 HD3 -0.23 0.02 0.02 -0.04 1.68 1.45 1r6eA12 LYS 84 HE2 -0.31 -0.03 0.04 -0.04 2.99 2.65 1r6eA12 LYS 84 HE3 -0.27 -0.14 0.06 -0.04 2.99 2.60 1r6eA12 ASP 85 H 0.01 -0.12 -1.48 -0.55 8.40 6.26 1r6eA12 ASP 85 HA 0.04 0.09 0.40 -0.75 4.63 4.41 1r6eA12 ASP 85 HB2 0.02 0.27 -0.08 -0.04 2.71 2.88 1r6eA12 ASP 85 HB3 0.09 0.25 0.12 -0.04 2.70 3.13 1r6eA12 PHE 86 H 0.27 0.49 0.10 -0.55 8.34 8.65 1r6eA12 PHE 86 HA 0.08 0.08 0.46 -0.75 4.62 4.49 1r6eA12 PHE 86 HB2 0.18 0.03 0.11 -0.04 3.15 3.43 1r6eA12 PHE 86 HB3 0.28 0.02 0.28 -0.04 3.06 3.60 1r6eA12 PHE 86 HD2 0.16 -0.04 0.03 -0.04 7.28 7.39 1r6eA12 PHE 86 HE2 0.05 -0.02 -0.03 -0.04 7.38 7.35 1r6eA12 PHE 86 HZ -0.01 -0.08 -0.20 -0.04 7.32 6.99 1r6eA12 MET 87 H 0.08 1.20 -0.22 -0.55 8.47 8.98 1r6eA12 MET 87 HA -0.54 0.06 0.44 -0.75 4.52 3.73 1r6eA12 MET 87 HB2 0.19 -0.07 -0.17 -0.04 2.15 2.05 1r6eA12 MET 87 HB3 0.26 0.03 -0.02 -0.04 2.03 2.25 1r6eA12 MET 87 HG2 -0.06 0.02 -0.09 -0.04 2.63 2.46 1r6eA12 MET 87 HG3 -0.13 -0.02 -0.13 -0.04 2.56 2.23 1r6eA12 MET 87 HE3 0.23 0.04 -0.14 -0.04 2.10 2.19 1r6eA12 LEU 88 H 0.04 0.44 -0.29 -0.55 8.37 8.01 1r6eA12 LEU 88 HA 0.02 -0.04 0.38 -0.75 4.35 3.96 1r6eA12 LEU 88 HB2 0.06 0.46 0.39 -0.04 1.64 2.51 1r6eA12 LEU 88 HB3 0.02 0.05 0.08 -0.04 1.64 1.75 1r6eA12 LEU 88 HG 0.04 -0.08 0.09 -0.04 1.64 1.65 1r6eA12 LEU 88 HD13 0.07 0.03 0.01 -0.04 0.93 1.00 1r6eA12 LEU 88 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.85 1r6eA12 GLN 89 H -0.04 0.50 -0.38 -0.55 8.47 8.01 1r6eA12 GLN 89 HA -0.01 0.02 0.41 -0.75 4.36 4.03 1r6eA12 GLN 89 HB2 -0.01 0.09 0.19 -0.04 2.15 2.38 1r6eA12 GLN 89 HB3 0.00 -0.00 0.02 -0.04 2.02 2.00 1r6eA12 GLN 89 HG2 0.03 0.05 0.03 -0.04 2.40 2.48 1r6eA12 GLN 89 HG3 0.05 0.01 0.02 -0.04 2.39 2.42 1r6eA12 GLN 89 HE21 0.02 0.03 0.01 -0.04 6.97 7.00 1r6eA12 GLN 89 HE22 0.01 -0.01 0.01 -0.04 7.69 7.65 1r6eA12 LYS 90 H -0.22 0.36 -0.36 -0.55 8.42 7.66 1r6eA12 LYS 90 HA -0.09 0.04 0.37 -0.75 4.32 3.89 1r6eA12 LYS 90 HB2 -0.48 0.20 0.31 -0.04 1.87 1.86 1r6eA12 LYS 90 HB3 -0.18 -0.01 0.14 -0.04 1.79 1.70 1r6eA12 LYS 90 HG2 -0.18 -0.02 0.05 -0.04 1.46 1.27 1r6eA12 LYS 90 HG3 -0.07 -0.02 -0.02 -0.04 1.46 1.30 1r6eA12 LYS 90 HD2 -0.02 0.00 -0.02 -0.04 1.69 1.61 1r6eA12 LYS 90 HD3 -0.13 -0.01 0.00 -0.04 1.68 1.50 1r6eA12 LYS 90 HE2 0.22 -0.00 -0.02 -0.04 2.99 3.15 1r6eA12 LYS 90 HE3 -0.38 -0.02 0.00 -0.04 2.99 2.56 1r6eA12 LEU 91 H -0.09 0.84 -0.04 -0.55 8.37 8.53 1r6eA12 LEU 91 HA -0.03 -0.06 0.33 -0.75 4.35 3.83 1r6eA12 LEU 91 HB2 -0.02 -0.06 0.07 -0.04 1.64 1.58 1r6eA12 LEU 91 HB3 -0.03 0.20 0.25 -0.04 1.64 2.02 1r6eA12 LEU 91 HG -0.02 0.07 -0.43 -0.04 1.64 1.22 1r6eA12 LEU 91 HD13 -0.03 -0.02 -0.16 -0.04 0.93 0.68 1r6eA12 LEU 91 HD23 0.01 0.01 -0.05 -0.04 0.89 0.82 1r6eA12 ASN 92 H -0.03 0.67 -0.25 -0.55 8.53 8.37 1r6eA12 ASN 92 HA -0.02 -0.04 0.45 -0.75 4.76 4.39 1r6eA12 ASN 92 HB2 -0.02 0.13 0.20 -0.04 2.88 3.15 1r6eA12 ASN 92 HB3 -0.01 -0.05 0.04 -0.04 2.79 2.73 1r6eA12 ASN 92 HD21 -0.00 -0.06 -0.08 -0.04 7.03 6.85 1r6eA12 ASN 92 HD22 0.00 -0.11 -0.15 -0.04 7.74 7.45 1r6eA12 SER 93 H -0.03 0.77 -0.06 -0.55 8.46 8.59 1r6eA12 SER 93 HA -0.02 0.04 0.58 -0.75 4.49 4.34 1r6eA12 SER 93 HB2 -0.01 0.07 0.15 -0.04 3.95 4.11 1r6eA12 SER 93 HB3 -0.02 -0.00 0.08 -0.04 3.93 3.95 1r6eA12 LEU 94 H -0.02 0.39 -0.45 -0.55 8.37 7.74 1r6eA12 LEU 94 HA 0.01 0.04 0.45 -0.75 4.35 4.10 1r6eA12 LEU 94 HB2 0.02 -0.08 -0.06 -0.04 1.64 1.49 1r6eA12 LEU 94 HB3 -0.01 0.16 0.19 -0.04 1.64 1.94 1r6eA12 LEU 94 HG 0.07 -0.02 -0.29 -0.04 1.64 1.36 1r6eA12 LEU 94 HD13 0.15 -0.02 -0.03 -0.04 0.93 0.99 1r6eA12 LEU 94 HD23 -0.05 -0.01 0.03 -0.04 0.89 0.82 1r6eA12 ASP 95 H -0.03 0.35 -0.37 -0.55 8.40 7.80 1r6eA12 ASP 95 HA -0.04 0.04 0.39 -0.75 4.63 4.26 1r6eA12 ASP 95 HB2 -0.04 0.20 -0.10 -0.04 2.71 2.73 1r6eA12 ASP 95 HB3 -0.07 0.12 -0.13 -0.04 2.70 2.58 1r6eA12 ILE 96 H -0.04 0.20 -0.12 -0.55 8.25 7.73 1r6eA12 ILE 96 HA 0.23 0.11 0.28 -0.75 4.18 4.04 1r6eA12 ILE 96 HB -0.14 -0.02 0.06 -0.04 1.89 1.75 1r6eA12 ILE 96 HG12 -0.49 0.02 0.03 -0.04 1.49 1.01 1r6eA12 ILE 96 HG13 -0.07 0.05 -0.01 -0.04 1.21 1.13 1r6eA12 ILE 96 HG23 -0.20 0.03 -0.40 -0.04 0.93 0.31 1r6eA12 ILE 96 HD13 -1.00 -0.02 0.01 -0.04 0.88 -0.17 1r6eA12 LYS 97 H -0.05 -0.00 -0.58 -0.55 8.42 7.23 1r6eA12 LYS 97 HA -0.03 0.19 0.68 -0.75 4.32 4.40 1r6eA12 LYS 97 HB2 -0.07 0.06 -0.03 -0.04 1.87 1.79 1r6eA12 LYS 97 HB3 -0.10 0.17 0.03 -0.04 1.79 1.86 1r6eA12 LYS 97 HG2 -0.06 -0.27 0.07 -0.04 1.46 1.16 1r6eA12 LYS 97 HG3 -0.06 0.06 -0.11 -0.04 1.46 1.32 1r6eA12 LYS 97 HD2 -0.06 0.04 0.01 -0.04 1.69 1.65 1r6eA12 LYS 97 HD3 -0.07 0.05 0.08 -0.04 1.68 1.70 1r6eA12 LYS 97 HE2 -0.04 0.00 0.02 -0.04 2.99 2.93 1r6eA12 LYS 97 HE3 -0.04 0.03 0.04 -0.04 2.99 2.98 1r6eA12 GLY 98 H -0.07 0.06 -0.04 -0.55 8.43 7.84 1r6eA12 GLY 98 HA2 -0.07 0.08 0.41 -0.51 4.01 3.92 1r6eA12 GLY 98 HA3 -0.09 0.10 0.36 -0.51 4.01 3.87 1r6eA12 ASN 99 H -0.23 0.57 -0.20 -0.55 8.53 8.12 1r6eA12 ASN 99 HA -0.37 0.04 0.48 -0.75 4.76 4.16 1r6eA12 ASN 99 HB2 -1.26 0.09 0.07 -0.04 2.88 1.73 1r6eA12 ASN 99 HB3 -2.34 -0.08 0.04 -0.04 2.79 0.37 1r6eA12 ASN 99 HD21 -0.20 0.53 0.09 -0.04 7.03 7.40 1r6eA12 ASN 99 HD22 -0.14 0.01 -0.01 -0.04 7.74 7.56 1r6eA12 ALA 100 H -0.04 0.19 -0.48 -0.55 8.40 7.52 1r6eA12 ALA 100 HA 0.29 -0.07 0.29 -0.75 4.34 4.10 1r6eA12 ALA 100 HB3 0.10 0.08 0.16 -0.04 1.41 1.71 1r6eA12 SER 101 H -0.06 0.21 -0.79 -0.55 8.46 7.28 1r6eA12 SER 101 HA -0.01 0.06 0.53 -0.75 4.49 4.32 1r6eA12 SER 101 HB2 -0.04 0.04 0.04 -0.04 3.95 3.95 1r6eA12 SER 101 HB3 -0.05 0.09 0.16 -0.04 3.93 4.10 1r6eA12 LYS 102 H -0.08 0.56 0.10 -0.55 8.42 8.44 1r6eA12 LYS 102 HA -0.03 0.06 0.60 -0.75 4.32 4.20 1r6eA12 LYS 102 HB2 -0.06 -0.05 0.10 -0.04 1.87 1.83 1r6eA12 LYS 102 HB3 -0.10 0.15 0.23 -0.04 1.79 2.02 1r6eA12 LYS 102 HG2 -0.07 0.01 -0.34 -0.04 1.46 1.02 1r6eA12 LYS 102 HG3 -0.04 -0.04 -0.03 -0.04 1.46 1.31 1r6eA12 LYS 102 HD2 -0.06 -0.04 -0.03 -0.04 1.69 1.52 1r6eA12 LYS 102 HD3 -0.06 -0.01 -0.01 -0.04 1.68 1.57 1r6eA12 LYS 102 HE2 -0.11 -0.00 -0.05 -0.04 2.99 2.78 1r6eA12 LYS 102 HE3 -0.17 0.07 -0.03 -0.04 2.99 2.83 1r6eA12 ASP 103 H -0.06 0.85 0.05 -0.55 8.40 8.69 1r6eA12 ASP 103 HA 0.02 0.19 0.91 -0.75 4.63 5.01 1r6eA12 ASP 103 HB2 0.01 0.24 0.21 -0.04 2.71 3.13 1r6eA12 ASP 103 HB3 0.16 -0.41 0.15 -0.04 2.70 2.56 1r6eA12 PRO 104 HA 0.04 0.24 0.39 -0.51 4.44 4.60 1r6eA12 PRO 104 HB2 0.02 0.01 0.07 -0.04 2.28 2.34 1r6eA12 PRO 104 HB3 0.02 0.11 0.09 -0.04 2.02 2.20 1r6eA12 PRO 104 HG2 0.03 -0.03 0.05 -0.04 2.03 2.04 1r6eA12 PRO 104 HG3 0.02 0.08 0.08 -0.04 2.03 2.16 1r6eA12 PRO 104 HD2 0.03 0.03 0.30 -0.04 3.68 3.99 1r6eA12 PRO 104 HD3 0.02 0.39 0.04 -0.04 3.65 4.06 1r6eA12 ALA 105 H 0.08 0.01 -0.50 -0.55 8.40 7.45 1r6eA12 ALA 105 HA 0.04 0.22 0.73 -0.75 4.34 4.58 1r6eA12 ALA 105 HB3 0.05 0.04 0.04 -0.04 1.41 1.50 1r6eA12 TYR 106 H 0.19 -0.00 -0.11 -0.55 8.29 7.81 1r6eA12 TYR 106 HA 0.04 0.02 0.37 -0.75 4.56 4.24 1r6eA12 TYR 106 HB2 0.02 -0.04 0.11 -0.04 3.06 3.11 1r6eA12 TYR 106 HB3 0.02 0.40 -0.01 -0.04 2.98 3.35 1r6eA12 TYR 106 HD2 0.03 0.06 -0.32 -0.04 7.15 6.87 1r6eA12 TYR 106 HE2 0.04 0.29 0.06 -0.04 6.85 7.20 1r6eA12 ALA 107 H 0.20 0.73 -0.13 -0.55 8.40 8.66 1r6eA12 ALA 107 HA 0.13 -0.00 0.41 -0.75 4.34 4.13 1r6eA12 ALA 107 HB3 0.07 0.12 0.14 -0.04 1.41 1.70 1r6eA12 ARG 108 H 0.05 0.15 -0.63 -0.55 8.46 7.47 1r6eA12 ARG 108 HA 0.03 0.13 0.60 -0.75 4.34 4.34 1r6eA12 ARG 108 HB2 0.02 0.04 0.22 -0.04 1.90 2.14 1r6eA12 ARG 108 HB3 0.02 -0.04 0.12 -0.04 1.80 1.85 1r6eA12 ARG 108 HG2 0.03 0.23 0.13 -0.04 1.67 2.02 1r6eA12 ARG 108 HG3 0.02 -0.05 0.12 -0.04 1.67 1.73 1r6eA12 ARG 108 HD2 0.03 0.02 -0.19 -0.04 3.22 3.04 1r6eA12 ARG 108 HD3 0.02 -0.00 -0.00 -0.04 3.22 3.19 1r6eA12 GLN 109 H -0.01 0.61 -0.04 -0.55 8.47 8.48 1r6eA12 GLN 109 HA -0.02 0.08 0.63 -0.75 4.36 4.29 1r6eA12 GLN 109 HB2 -0.08 0.14 0.22 -0.04 2.15 2.38 1r6eA12 GLN 109 HB3 -0.12 -0.06 0.02 -0.04 2.02 1.82 1r6eA12 GLN 109 HG2 -0.02 0.03 -0.00 -0.04 2.40 2.36 1r6eA12 GLN 109 HG3 -0.03 -0.02 -0.02 -0.04 2.39 2.28 1r6eA12 GLN 109 HE21 -0.06 0.02 -0.04 -0.04 6.97 6.85 1r6eA12 GLN 109 HE22 -0.06 -0.03 -0.08 -0.04 7.69 7.49 1r6eA12 THR 110 H -0.15 0.85 0.17 -0.55 8.28 8.60 1r6eA12 THR 110 HA 0.34 -0.10 0.36 -0.75 4.39 4.23 1r6eA12 THR 110 HB -0.13 0.25 0.09 -0.04 4.32 4.49 1r6eA12 THR 110 HG23 -0.10 0.01 0.06 -0.04 1.22 1.15 1r6eA12 CYS 111 H 0.05 0.11 -0.97 -0.55 8.50 7.14 1r6eA12 CYS 111 HA 0.26 0.08 0.58 -0.75 4.58 4.74 1r6eA12 CYS 111 HB2 0.06 0.16 0.23 -0.04 2.97 3.38 1r6eA12 CYS 111 HB3 0.11 -0.00 0.01 -0.04 2.97 3.04 1r6eA12 GLU 112 H 0.06 0.29 -0.05 -0.55 8.60 8.35 1r6eA12 GLU 112 HA -0.05 0.17 0.67 -0.75 4.29 4.32 1r6eA12 GLU 112 HB2 0.01 0.18 0.28 -0.04 2.09 2.52 1r6eA12 GLU 112 HB3 -0.01 -0.08 0.02 -0.04 1.99 1.88 1r6eA12 GLU 112 HG2 -0.01 0.05 -0.32 -0.04 2.34 2.03 1r6eA12 GLU 112 HG3 -0.03 0.04 -0.18 -0.04 2.34 2.14 1r6eA12 ALA 113 H 0.04 0.87 0.25 -0.55 8.40 9.01 1r6eA12 ALA 113 HA 0.01 0.16 0.48 -0.75 4.34 4.24 1r6eA12 ALA 113 HB3 -0.08 -0.05 0.08 -0.04 1.41 1.31 1r6eA12 ILE 114 H 0.25 0.31 -0.65 -0.55 8.25 7.61 1r6eA12 ILE 114 HA 0.63 -0.05 0.42 -0.75 4.18 4.43 1r6eA12 ILE 114 HB 0.25 0.10 0.12 -0.04 1.89 2.31 1r6eA12 ILE 114 HG12 0.49 0.01 -0.07 -0.04 1.49 1.88 1r6eA12 ILE 114 HG13 0.12 0.02 -0.35 -0.04 1.21 0.96 1r6eA12 ILE 114 HG23 0.31 0.01 -0.13 -0.04 0.93 1.08 1r6eA12 ILE 114 HD13 0.18 -0.06 -0.05 -0.04 0.88 0.91 1r6eA12 LEU 115 H -0.05 0.40 -0.26 -0.55 8.37 7.91 1r6eA12 LEU 115 HA -0.08 0.01 0.50 -0.75 4.35 4.03 1r6eA12 LEU 115 HB2 -0.62 0.20 0.11 -0.04 1.64 1.28 1r6eA12 LEU 115 HB3 -1.99 -0.02 0.04 -0.04 1.64 -0.37 1r6eA12 LEU 115 HG -0.44 -0.20 -0.13 -0.04 1.64 0.83 1r6eA12 LEU 115 HD13 -1.14 0.14 0.05 -0.04 0.93 -0.06 1r6eA12 LEU 115 HD23 -0.50 -0.05 -0.21 -0.04 0.89 0.09 1r6eA12 SER 116 H 0.01 0.29 -0.54 -0.55 8.46 7.67 1r6eA12 SER 116 HA 0.25 0.08 0.51 -0.75 4.49 4.57 1r6eA12 SER 116 HB2 0.04 -0.04 -0.03 -0.04 3.95 3.88 1r6eA12 SER 116 HB3 0.02 0.41 0.09 -0.04 3.93 4.41 1r6eA12 ALA 117 H 0.13 0.28 -0.69 -0.55 8.40 7.58 1r6eA12 ALA 117 HA 0.06 -0.07 0.47 -0.75 4.34 4.05 1r6eA12 ALA 117 HB3 0.13 0.04 0.24 -0.04 1.41 1.77 1r6eA12 VAL 118 H 0.17 0.47 -0.09 -0.55 8.24 8.25 1r6eA12 VAL 118 HA 0.12 0.02 0.39 -0.75 4.13 3.90 1r6eA12 VAL 118 HB 0.20 -0.03 0.06 -0.04 2.12 2.32 1r6eA12 VAL 118 HG13 0.15 0.10 0.09 -0.04 0.97 1.27 1r6eA12 VAL 118 HG23 0.43 -0.02 0.09 -0.04 0.95 1.42 1r6eA12 TYR 119 H 0.34 0.37 -0.52 -0.55 8.29 7.92 1r6eA12 TYR 119 HA 0.10 0.01 0.33 -0.75 4.56 4.24 1r6eA12 TYR 119 HB2 0.26 0.09 0.08 -0.04 3.06 3.45 1r6eA12 TYR 119 HB3 0.12 -0.08 0.22 -0.04 2.98 3.20 1r6eA12 TYR 119 HD2 0.01 0.01 -0.02 -0.04 7.15 7.11 1r6eA12 TYR 119 HE2 -0.07 0.03 -0.02 -0.04 6.85 6.75 1r6eA12 SER 120 H 0.07 0.77 -0.23 -0.55 8.46 8.53 1r6eA12 SER 120 HA -0.57 0.03 0.39 -0.75 4.49 3.58 1r6eA12 SER 120 HB2 -0.01 0.02 0.10 -0.04 3.95 4.02 1r6eA12 SER 120 HB3 0.00 0.04 0.23 -0.04 3.93 4.16 1r6eA12 ASN 121 H 0.00 1.07 -0.10 -0.55 8.53 8.96 1r6eA12 ASN 121 HA 0.00 0.01 0.41 -0.75 4.76 4.43 1r6eA12 ASN 121 HB2 0.06 0.04 0.20 -0.04 2.88 3.14 1r6eA12 ASN 121 HB3 0.04 -0.05 0.01 -0.04 2.79 2.75 1r6eA12 ASN 121 HD21 0.04 -0.02 -0.06 -0.04 7.03 6.95 1r6eA12 ASN 121 HD22 0.04 -0.00 -0.05 -0.04 7.74 7.69 1r6eA12 ASN 122 H 0.03 0.80 -0.30 -0.55 8.53 8.52 1r6eA12 ASN 122 HA 0.14 -0.07 0.40 -0.75 4.76 4.49 1r6eA12 ASN 122 HB2 0.08 0.33 0.35 -0.04 2.88 3.60 1r6eA12 ASN 122 HB3 0.33 -0.03 -0.00 -0.04 2.79 3.05 1r6eA12 ASN 122 HD21 0.11 -0.04 -0.03 -0.04 7.03 7.03 1r6eA12 ASN 122 HD22 0.11 -0.07 -0.13 -0.04 7.74 7.61 1r6eA12 LYS 123 H -0.14 0.69 -0.16 -0.55 8.42 8.26 1r6eA12 LYS 123 HA 0.42 -0.02 0.39 -0.75 4.32 4.36 1r6eA12 LYS 123 HB2 -0.14 -0.08 0.09 -0.04 1.87 1.70 1r6eA12 LYS 123 HB3 -0.50 0.12 0.11 -0.04 1.79 1.48 1r6eA12 LYS 123 HG2 -0.40 -0.06 -0.01 -0.04 1.46 0.94 1r6eA12 LYS 123 HG3 -0.28 0.26 0.23 -0.04 1.46 1.62 1r6eA12 LYS 123 HD2 -0.06 0.10 -0.98 -0.04 1.69 0.71 1r6eA12 LYS 123 HD3 -0.06 -0.09 -0.14 -0.04 1.68 1.35 1r6eA12 LYS 123 HE2 -0.10 -0.04 -0.05 -0.04 2.99 2.76 1r6eA12 LYS 123 HE3 -0.05 -0.01 -0.10 -0.04 2.99 2.79 1r6eA12 ASP 124 H -0.01 0.27 -0.73 -0.55 8.40 7.38 1r6eA12 ASP 124 HA -0.01 0.08 0.64 -0.75 4.63 4.59 1r6eA12 ASP 124 HB2 -0.03 -0.01 -0.00 -0.04 2.71 2.63 1r6eA12 ASP 124 HB3 -0.01 -0.02 0.30 -0.04 2.70 2.93 1r6eA12 GLN 125 H 0.01 1.26 0.26 -0.55 8.47 9.46 1r6eA12 GLN 125 HA -0.01 0.04 0.50 -0.75 4.36 4.15 1r6eA12 GLN 125 HB2 0.00 -0.06 0.07 -0.04 2.15 2.12 1r6eA12 GLN 125 HB3 0.02 0.27 0.17 -0.04 2.02 2.44 1r6eA12 GLN 125 HG2 -0.01 -0.04 0.15 -0.04 2.40 2.46 1r6eA12 GLN 125 HG3 -0.02 -0.03 -0.22 -0.04 2.39 2.08 1r6eA12 GLN 125 HE21 0.00 0.01 -0.06 -0.04 6.97 6.88 1r6eA12 GLN 125 HE22 0.03 -0.03 -0.04 -0.04 7.69 7.61 1r6eA12 CYS 126 H -0.03 0.64 0.11 -0.55 8.50 8.67 1r6eA12 CYS 126 HA -0.18 0.08 0.42 -0.75 4.58 4.15 1r6eA12 CYS 126 HB2 -0.53 -0.07 0.23 -0.04 2.97 2.55 1r6eA12 CYS 126 HB3 -0.47 -0.01 0.16 -0.04 2.97 2.61 1r6eA12 CYS 127 H -0.02 0.25 -0.37 -0.55 8.50 7.80 1r6eA12 CYS 127 HA -0.04 -0.08 0.29 -0.75 4.58 4.00 1r6eA12 CYS 127 HB2 0.02 -0.01 0.16 -0.04 2.97 3.11 1r6eA12 CYS 127 HB3 -0.00 0.17 0.08 -0.04 2.97 3.18 1r6eA12 LYS 128 H -0.02 0.20 -0.93 -0.55 8.42 7.12 1r6eA12 LYS 128 HA -0.00 -0.00 0.36 -0.75 4.32 3.92 1r6eA12 LYS 128 HB2 -0.00 0.30 0.30 -0.04 1.87 2.43 1r6eA12 LYS 128 HB3 -0.01 0.03 0.20 -0.04 1.79 1.97 1r6eA12 LYS 128 HG2 0.02 -0.05 -0.04 -0.04 1.46 1.34 1r6eA12 LYS 128 HG3 0.02 -0.03 0.02 -0.04 1.46 1.43 1r6eA12 LYS 128 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.62 1r6eA12 LYS 128 HD3 0.05 -0.07 -0.02 -0.04 1.68 1.59 1r6eA12 LYS 128 HE2 0.02 -0.07 -0.02 -0.04 2.99 2.89 1r6eA12 LYS 128 HE3 0.01 0.00 0.03 -0.04 2.99 2.99 1r6eA12 LEU 129 H -0.03 0.40 -0.03 -0.55 8.37 8.17 1r6eA12 LEU 129 HA -0.01 0.06 0.52 -0.75 4.35 4.16 1r6eA12 LEU 129 HB2 -0.02 -0.00 0.11 -0.04 1.64 1.69 1r6eA12 LEU 129 HB3 -0.02 -0.04 0.14 -0.04 1.64 1.68 1r6eA12 LEU 129 HG -0.03 0.08 -0.09 -0.04 1.64 1.56 1r6eA12 LEU 129 HD13 -0.03 -0.01 0.06 -0.04 0.93 0.92 1r6eA12 LEU 129 HD23 -0.06 0.02 0.16 -0.04 0.89 0.96 1r6eA12 LEU 130 H -0.03 0.43 -0.29 -0.55 8.37 7.94 1r6eA12 LEU 130 HA 0.01 0.13 0.47 -0.75 4.35 4.21 1r6eA12 LEU 130 HB2 -0.04 0.04 0.17 -0.04 1.64 1.77 1r6eA12 LEU 130 HB3 -0.01 -0.17 -0.11 -0.04 1.64 1.31 1r6eA12 LEU 130 HG -0.06 0.20 -0.11 -0.04 1.64 1.63 1r6eA12 LEU 130 HD13 -0.11 -0.08 -0.23 -0.04 0.93 0.47 1r6eA12 LEU 130 HD23 0.13 0.01 0.02 -0.04 0.89 1.01 1r6eA12 ILE 131 H -0.01 0.89 -0.10 -0.55 8.25 8.49 1r6eA12 ILE 131 HA 0.00 -0.04 0.37 -0.75 4.18 3.76 1r6eA12 ILE 131 HB -0.01 0.25 0.18 -0.04 1.89 2.28 1r6eA12 ILE 131 HG12 -0.01 -0.03 0.03 -0.04 1.49 1.45 1r6eA12 ILE 131 HG13 -0.00 -0.00 0.12 -0.04 1.21 1.28 1r6eA12 ILE 131 HG23 -0.01 0.04 -0.09 -0.04 0.93 0.84 1r6eA12 ILE 131 HD13 -0.00 -0.03 0.01 -0.04 0.88 0.82 1r6eA12 SER 132 H -0.00 0.15 -1.13 -0.55 8.46 6.93 1r6eA12 SER 132 HA -0.00 0.06 0.59 -0.75 4.49 4.39 1r6eA12 SER 132 HB2 -0.00 -0.10 0.10 -0.04 3.95 3.91 1r6eA12 SER 132 HB3 -0.00 0.03 0.14 -0.04 3.93 4.05 1r6eA12 LYS 133 H 0.00 0.26 0.05 -0.55 8.42 8.18 1r6eA12 LYS 133 HA 0.00 0.07 0.54 -0.75 4.32 4.18 1r6eA12 LYS 133 HB2 0.02 -0.14 0.08 -0.04 1.87 1.80 1r6eA12 LYS 133 HB3 0.01 0.03 0.12 -0.04 1.79 1.91 1r6eA12 LYS 133 HG2 -0.00 -0.03 0.08 -0.04 1.46 1.47 1r6eA12 LYS 133 HG3 0.01 0.13 0.30 -0.04 1.46 1.85 1r6eA12 LYS 133 HD2 0.02 -0.13 0.08 -0.04 1.69 1.61 1r6eA12 LYS 133 HD3 -0.00 0.29 0.12 -0.04 1.68 2.04 1r6eA12 LYS 133 HE2 -0.01 -0.09 -0.05 -0.04 2.99 2.80 1r6eA12 LYS 133 HE3 0.00 -0.04 -0.04 -0.04 2.99 2.88 1r6eA12 GLY 134 H 0.01 0.35 -0.19 -0.55 8.43 8.05 1r6eA12 GLY 134 HA2 0.01 -0.01 0.26 -0.51 4.01 3.76 1r6eA12 GLY 134 HA3 0.01 0.09 0.59 -0.51 4.01 4.19 1r6eA12 VAL 135 H 0.03 0.27 -0.00 -0.55 8.24 7.99 1r6eA12 VAL 135 HA 0.07 0.13 0.35 -0.75 4.13 3.92 1r6eA12 VAL 135 HB 0.07 0.11 0.13 -0.04 2.12 2.38 1r6eA12 VAL 135 HG13 0.08 -0.03 -0.21 -0.04 0.97 0.77 1r6eA12 VAL 135 HG23 0.21 0.05 0.06 -0.04 0.95 1.23 1r6eA12 SER 136 H 0.16 0.21 0.00 -0.55 8.46 8.28 1r6eA12 SER 136 HA 0.01 0.14 0.75 -0.75 4.49 4.63 1r6eA12 SER 136 HB2 0.07 -0.06 0.16 -0.04 3.95 4.08 1r6eA12 SER 136 HB3 0.04 0.04 0.08 -0.04 3.93 4.05 1r6eA12 ILE 137 H -0.04 0.27 0.04 -0.55 8.25 7.96 1r6eA12 ILE 137 HA -0.23 0.13 0.51 -0.75 4.18 3.83 1r6eA12 ILE 137 HB 0.11 0.03 0.08 -0.04 1.89 2.07 1r6eA12 ILE 137 HG12 -0.00 -0.04 0.00 -0.04 1.49 1.40 1r6eA12 ILE 137 HG13 0.01 -0.04 -0.55 -0.04 1.21 0.60 1r6eA12 ILE 137 HG23 -0.02 0.02 -0.02 -0.04 0.93 0.87 1r6eA12 ILE 137 HD13 0.01 0.04 0.02 -0.04 0.88 0.91 1r6eA12 THR 138 H -0.04 0.10 -0.17 -0.55 8.28 7.62 1r6eA12 THR 138 HA -0.02 0.06 0.34 -0.75 4.39 4.02 1r6eA12 THR 138 HB -0.00 0.06 0.06 -0.04 4.32 4.39 1r6eA12 THR 138 HG23 0.01 0.01 -0.14 -0.04 1.22 1.05 1r6eA12 PRO 139 HA 0.03 0.10 0.36 -0.51 4.44 4.42 1r6eA12 PRO 139 HB2 0.20 0.07 -0.01 -0.04 2.28 2.50 1r6eA12 PRO 139 HB3 0.09 0.03 0.07 -0.04 2.02 2.18 1r6eA12 PRO 139 HG2 -0.18 0.21 0.11 -0.04 2.03 2.13 1r6eA12 PRO 139 HG3 0.13 0.03 0.06 -0.04 2.03 2.21 1r6eA12 PRO 139 HD2 -0.08 -0.13 -0.68 -0.04 3.68 2.74 1r6eA12 PRO 139 HD3 0.01 0.12 0.00 -0.04 3.65 3.74 1r6eA12 PHE 140 H -0.23 0.19 -0.41 -0.55 8.34 7.35 1r6eA12 PHE 140 HA -0.03 0.06 0.51 -0.75 4.62 4.40 1r6eA12 PHE 140 HB2 -0.72 0.05 0.12 -0.04 3.15 2.56 1r6eA12 PHE 140 HB3 -0.58 0.01 0.25 -0.04 3.06 2.69 1r6eA12 PHE 140 HD2 -0.05 -0.01 -0.01 -0.04 7.28 7.17 1r6eA12 PHE 140 HE2 -0.04 -0.01 -0.45 -0.04 7.38 6.84 1r6eA12 PHE 140 HZ -0.03 -0.11 -0.18 -0.04 7.32 6.95 1r6eA12 LEU 141 H -0.13 1.25 0.13 -0.55 8.37 9.07 1r6eA12 LEU 141 HA -0.43 -0.05 0.37 -0.75 4.35 3.48 1r6eA12 LEU 141 HB2 -0.07 -0.01 0.02 -0.04 1.64 1.54 1r6eA12 LEU 141 HB3 -0.03 0.12 0.17 -0.04 1.64 1.86 1r6eA12 LEU 141 HG 0.20 -0.05 0.07 -0.04 1.64 1.82 1r6eA12 LEU 141 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.83 1r6eA12 LEU 141 HD23 0.05 0.04 -0.10 -0.04 0.89 0.84 1r6eA12 LYS 142 H -0.06 0.63 -0.38 -0.55 8.42 8.06 1r6eA12 LYS 142 HA 0.05 -0.18 0.43 -0.75 4.32 3.86 1r6eA12 LYS 142 HB2 0.01 -0.02 0.16 -0.04 1.87 1.99 1r6eA12 LYS 142 HB3 0.01 0.36 0.23 -0.04 1.79 2.35 1r6eA12 LYS 142 HG2 0.03 -0.07 0.25 -0.04 1.46 1.63 1r6eA12 LYS 142 HG3 0.03 -0.07 -0.11 -0.04 1.46 1.27 1r6eA12 LYS 142 HD2 0.02 -0.03 0.02 -0.04 1.69 1.66 1r6eA12 LYS 142 HD3 0.03 0.02 -0.01 -0.04 1.68 1.68 1r6eA12 LYS 142 HE2 0.00 -0.08 -0.07 -0.04 2.99 2.80 1r6eA12 LYS 142 HE3 -0.01 -0.09 -0.43 -0.04 2.99 2.42 1r6eA12 GLU 143 H -0.06 0.40 -0.19 -0.55 8.60 8.20 1r6eA12 GLU 143 HA -0.03 0.01 0.47 -0.75 4.29 3.99 1r6eA12 GLU 143 HB2 0.01 0.16 0.34 -0.04 2.09 2.55 1r6eA12 GLU 143 HB3 -0.00 -0.03 0.11 -0.04 1.99 2.02 1r6eA12 GLU 143 HG2 0.07 -0.02 0.07 -0.04 2.34 2.43 1r6eA12 GLU 143 HG3 0.02 -0.03 0.10 -0.04 2.34 2.39 1r6eA12 ILE 144 H -0.32 0.54 0.06 -0.55 8.25 7.98 1r6eA12 ILE 144 HA -0.11 0.01 0.47 -0.75 4.18 3.80 1r6eA12 ILE 144 HB 0.27 -0.07 0.09 -0.04 1.89 2.14 1r6eA12 ILE 144 HG12 -0.22 0.24 0.30 -0.04 1.49 1.76 1r6eA12 ILE 144 HG13 0.13 -0.02 0.04 -0.04 1.21 1.32 1r6eA12 ILE 144 HG23 -0.21 -0.00 0.06 -0.04 0.93 0.74 1r6eA12 ILE 144 HD13 -1.62 0.00 -0.21 -0.04 0.88 -0.99 1r6eA12 GLY 145 H 0.05 0.99 -0.14 -0.55 8.43 8.78 1r6eA12 GLY 145 HA2 0.19 -0.07 0.28 -0.51 4.01 3.90 1r6eA12 GLY 145 HA3 0.37 0.20 0.26 -0.51 4.01 4.33 1r6eA12 GLU 146 H -0.04 0.41 -0.58 -0.55 8.60 7.85 1r6eA12 GLU 146 HA -0.24 0.01 0.43 -0.75 4.29 3.74 1r6eA12 GLU 146 HB2 -0.06 0.23 0.34 -0.04 2.09 2.56 1r6eA12 GLU 146 HB3 -0.08 -0.04 0.29 -0.04 1.99 2.12 1r6eA12 GLU 146 HG2 -0.05 -0.02 0.05 -0.04 2.34 2.27 1r6eA12 GLU 146 HG3 -0.09 -0.06 -0.04 -0.04 2.34 2.12 1r6eA12 ALA 147 H -0.10 0.60 0.10 -0.55 8.40 8.46 1r6eA12 ALA 147 HA -0.02 0.01 0.37 -0.75 4.34 3.95 1r6eA12 ALA 147 HB3 -0.42 0.03 0.13 -0.04 1.41 1.11 1r6eA12 ALA 148 H 0.04 0.71 -0.45 -0.55 8.40 8.16 1r6eA12 ALA 148 HA 0.19 -0.05 0.34 -0.75 4.34 4.06 1r6eA12 ALA 148 HB3 0.09 -0.05 0.06 -0.04 1.41 1.46 1r6eA12 GLN 149 H -0.35 0.44 -0.48 -0.55 8.47 7.53 1r6eA12 GLN 149 HA -0.55 0.21 0.72 -0.75 4.36 3.99 1r6eA12 GLN 149 HB2 -2.00 0.04 0.06 -0.04 2.15 0.21 1r6eA12 GLN 149 HB3 -0.56 0.05 0.26 -0.04 2.02 1.73 1r6eA12 GLN 149 HG2 -0.41 -0.07 -0.05 -0.04 2.40 1.83 1r6eA12 GLN 149 HG3 -0.28 -0.02 -0.20 -0.04 2.39 1.84 1r6eA12 GLN 149 HE21 -0.17 -0.00 0.18 -0.04 6.97 6.94 1r6eA12 GLN 149 HE22 -0.02 -0.08 -0.06 -0.04 7.69 7.49 1r6eA12 ASN 150 H -0.17 0.81 0.13 -0.55 8.53 8.76 1r6eA12 ASN 150 HA -0.08 0.06 0.51 -0.75 4.76 4.50 1r6eA12 ASN 150 HB2 -0.06 -0.06 0.06 -0.04 2.88 2.78 1r6eA12 ASN 150 HB3 -0.09 0.23 0.11 -0.04 2.79 3.00 1r6eA12 ASN 150 HD21 0.01 -0.04 -0.07 -0.04 7.03 6.90 1r6eA12 ASN 150 HD22 -0.01 -0.03 -0.01 -0.04 7.74 7.64 1r6eA12 ALA 151 H 0.01 0.36 -0.20 -0.55 8.40 8.02 1r6eA12 ALA 151 HA -0.01 0.07 0.54 -0.75 4.34 4.18 1r6eA12 ALA 151 HB3 -0.06 -0.05 0.13 -0.04 1.41 1.39 1r6eA12 GLY 152 H -0.05 0.16 -0.67 -0.55 8.43 7.32 1r6eA12 GLY 152 HA2 -0.02 0.02 0.17 -0.51 4.01 3.67 1r6eA12 GLY 152 HA3 -0.02 0.17 0.84 -0.51 4.01 4.49 1r6eA12 LEU 153 H -0.01 0.22 -0.00 -0.55 8.37 8.03 1r6eA12 LEU 153 HA 0.02 0.08 0.72 -0.75 4.35 4.42 1r6eA12 LEU 153 HB2 0.07 0.38 0.31 -0.04 1.64 2.35 1r6eA12 LEU 153 HB3 0.06 -0.22 0.02 -0.04 1.64 1.45 1r6eA12 LEU 153 HG -0.03 0.01 -0.08 -0.04 1.64 1.50 1r6eA12 LEU 153 HD13 -0.11 -0.01 -0.01 -0.04 0.93 0.76 1r6eA12 LEU 153 HD23 -0.02 -0.07 -0.23 -0.04 0.89 0.52 1r6eA12 PRO 154 HA 0.24 0.17 0.69 -0.51 4.44 5.02 1r6eA12 PRO 154 HB2 0.04 0.01 0.01 -0.04 2.28 2.30 1r6eA12 PRO 154 HB3 0.06 0.07 0.04 -0.04 2.02 2.14 1r6eA12 PRO 154 HG2 0.02 -0.03 0.15 -0.04 2.03 2.12 1r6eA12 PRO 154 HG3 0.02 0.12 0.11 -0.04 2.03 2.25 1r6eA12 PRO 154 HD2 0.02 -0.12 0.36 -0.04 3.68 3.90 1r6eA12 PRO 154 HD3 0.02 0.54 0.53 -0.04 3.65 4.70 1r6eA12 GLY 155 H 0.09 0.18 0.09 -0.55 8.43 8.24 1r6eA12 GLY 155 HA2 -0.07 0.04 0.56 -0.51 4.01 4.03 1r6eA12 GLY 155 HA3 -0.20 0.11 0.19 -0.51 4.01 3.60 1r6eA12 GLU 156 H -0.48 0.63 0.36 -0.55 8.60 8.57 1r6eA12 GLU 156 HA -0.05 0.17 0.77 -0.75 4.29 4.42 1r6eA12 GLU 156 HB2 -0.21 0.03 -0.09 -0.04 2.09 1.78 1r6eA12 GLU 156 HB3 -0.11 -0.04 -0.03 -0.04 1.99 1.77 1r6eA12 GLU 156 HG2 -0.06 0.20 0.17 -0.04 2.34 2.61 1r6eA12 GLU 156 HG3 -0.08 -0.00 -0.14 -0.04 2.34 2.07 1r6eA12 ILE 157 H -0.00 0.27 0.21 -0.55 8.25 8.17 1r6eA12 ILE 157 HA 0.12 0.18 0.87 -0.75 4.18 4.60 1r6eA12 ILE 157 HB 0.17 -0.03 -0.70 -0.04 1.89 1.29 1r6eA12 ILE 157 HG12 0.15 0.36 0.19 -0.04 1.49 2.14 1r6eA12 ILE 157 HG13 0.25 -0.00 0.00 -0.04 1.21 1.42 1r6eA12 ILE 157 HG23 0.05 -0.00 -0.10 -0.04 0.93 0.83 1r6eA12 ILE 157 HD13 0.04 -0.01 -0.05 -0.04 0.88 0.82 1r6eA12 LYS 158 H 0.06 0.74 0.18 -0.55 8.42 8.84 1r6eA12 LYS 158 HA 0.02 0.21 0.74 -0.75 4.32 4.54 1r6eA12 LYS 158 HB2 0.02 -0.01 -0.02 -0.04 1.87 1.82 1r6eA12 LYS 158 HB3 0.01 -0.04 0.15 -0.04 1.79 1.87 1r6eA12 LYS 158 HG2 0.01 -0.11 -0.91 -0.04 1.46 0.40 1r6eA12 LYS 158 HG3 0.00 -0.01 -0.16 -0.04 1.46 1.25 1r6eA12 LYS 158 HD2 0.00 -0.05 0.02 -0.04 1.69 1.63 1r6eA12 LYS 158 HD3 0.01 0.13 0.23 -0.04 1.68 2.01 1r6eA12 LYS 158 HE2 -0.01 -0.05 -0.06 -0.04 2.99 2.83 1r6eA12 LYS 158 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.94 1r6eA12 ASN 159 H 0.02 0.17 0.07 -0.55 8.53 8.24 1r6eA12 ASN 159 HA 0.02 0.11 0.44 -0.75 4.76 4.57 1r6eA12 ASN 159 HB2 0.02 -0.04 0.19 -0.04 2.88 3.00 1r6eA12 ASN 159 HB3 0.02 0.05 0.21 -0.04 2.79 3.03 1r6eA12 ASN 159 HD21 0.01 0.02 0.03 -0.04 7.03 7.05 1r6eA12 ASN 159 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 1r6eA12 GLY 160 H 0.02 0.68 0.31 -0.55 8.43 8.89 1r6eA12 GLY 160 HA2 0.01 0.03 0.30 -0.51 4.01 3.84 1r6eA12 GLY 160 HA3 0.01 0.07 0.46 -0.51 4.01 4.05 1r6eA12 VAL 161 H 0.04 -0.03 -0.60 -0.55 8.24 7.10 1r6eA12 VAL 161 HA 0.06 0.26 0.81 -0.75 4.13 4.51 1r6eA12 VAL 161 HB 0.03 0.09 -0.29 -0.04 2.12 1.91 1r6eA12 VAL 161 HG13 0.03 -0.08 -0.26 -0.04 0.97 0.62 1r6eA12 VAL 161 HG23 0.04 0.01 -0.04 -0.04 0.95 0.91 1r6eA12 PHE 162 H 0.18 0.28 0.10 -0.55 8.34 8.35 1r6eA12 PHE 162 HA -0.03 -0.03 0.40 -0.75 4.62 4.21 1r6eA12 PHE 162 HB2 -0.04 0.06 0.24 -0.04 3.15 3.38 1r6eA12 PHE 162 HB3 -0.04 -0.09 -0.47 -0.04 3.06 2.42 1r6eA12 PHE 162 HD2 -0.08 -0.12 -0.15 -0.04 7.28 6.89 1r6eA12 PHE 162 HE2 -0.18 -0.14 -0.01 -0.04 7.38 7.01 1r6eA12 PHE 162 HZ -0.15 0.21 -0.27 -0.04 7.32 7.08 1r6eA12 THR 163 H -0.86 0.47 0.10 -0.55 8.28 7.44 1r6eA12 THR 163 HA -0.56 0.18 0.77 -0.75 4.39 4.02 1r6eA12 THR 163 HB -0.28 -0.09 -0.05 -0.04 4.32 3.86 1r6eA12 THR 163 HG23 -0.11 0.05 -0.17 -0.04 1.22 0.94 1r6eA12 PRO 164 HA -0.26 0.16 0.03 -0.51 4.44 3.85 1r6eA12 PRO 164 HB2 -0.11 -0.02 -0.28 -0.04 2.28 1.83 1r6eA12 PRO 164 HB3 -0.08 0.15 -0.03 -0.04 2.02 2.03 1r6eA12 PRO 164 HG2 -0.20 -0.01 -0.05 -0.04 2.03 1.72 1r6eA12 PRO 164 HG3 -0.93 0.02 -0.02 -0.04 2.03 1.06 1r6eA12 PRO 164 HD2 -0.52 0.07 0.14 -0.04 3.68 3.33 1r6eA12 PRO 164 HD3 -0.86 0.17 0.05 -0.04 3.65 2.97 1r6eA12 GLY 165 H -0.08 0.37 -0.39 -0.55 8.43 7.78 1r6eA12 GLY 165 HA2 -0.09 0.05 0.54 -0.51 4.01 4.00 1r6eA12 GLY 165 HA3 -0.05 0.18 0.52 -0.51 4.01 4.15 1r6eA12 GLY 166 H -0.03 0.15 -0.03 -0.55 8.43 7.98 1r6eA12 GLY 166 HA2 -0.03 0.10 0.48 -0.51 4.01 4.05 1r6eA12 GLY 166 HA3 -0.02 0.00 0.36 -0.51 4.01 3.84 1r6eA12 ALA 167 H -0.03 0.67 -0.15 -0.55 8.40 8.35 1r6eA12 ALA 167 HA 0.01 0.05 0.80 -0.75 4.34 4.45 1r6eA12 ALA 167 HB3 0.07 0.02 -0.09 -0.04 1.41 1.36 1r6eA12 GLY 168 H -0.06 0.15 -0.12 -0.55 8.43 7.85 1r6eA12 GLY 168 HA2 -0.03 0.28 0.80 -0.51 4.01 4.54 1r6eA12 GLY 168 HA3 -0.07 0.03 0.24 -0.51 4.01 3.70 1r6eA12 ALA 169 H -0.02 0.23 -0.36 -0.55 8.40 7.70 1r6eA12 ALA 169 HA -0.02 0.02 0.22 -0.75 4.34 3.80 1r6eA12 ALA 169 HB3 -0.02 0.03 -0.06 -0.04 1.41 1.32 1r6eA12 ASN 170 H -0.07 0.00 -0.34 -0.55 8.53 7.58 1r6eA12 ASN 170 HA -0.21 0.05 0.34 -0.75 4.76 4.19 1r6eA12 ASN 170 HB2 -0.00 0.02 -0.26 -0.04 2.88 2.60 1r6eA12 ASN 170 HB3 -0.03 0.15 0.31 -0.04 2.79 3.18 1r6eA12 ASN 170 HD21 0.09 0.07 -0.03 -0.04 7.03 7.12 1r6eA12 ASN 170 HD22 0.21 0.03 0.05 -0.04 7.74 7.98 1r6eA12 PRO 171 HA -0.25 0.20 0.33 -0.51 4.44 4.22 1r6eA12 PRO 171 HB2 -0.43 0.06 -0.04 -0.04 2.28 1.83 1r6eA12 PRO 171 HB3 -0.30 0.06 0.03 -0.04 2.02 1.76 1r6eA12 PRO 171 HG2 -2.24 0.02 -0.06 -0.04 2.03 -0.29 1r6eA12 PRO 171 HG3 -0.50 0.07 -0.09 -0.04 2.03 1.47 1r6eA12 PRO 171 HD2 -0.84 0.09 0.06 -0.04 3.68 2.95 1r6eA12 PRO 171 HD3 -0.35 0.06 0.01 -0.04 3.65 3.32 1r6eA12 PHE 172 H -0.96 -0.03 -0.39 -0.55 8.34 6.40 1r6eA12 PHE 172 HA 0.02 0.26 0.81 -0.75 4.62 4.96 1r6eA12 PHE 172 HB2 0.01 -0.00 -0.03 -0.04 3.15 3.09 1r6eA12 PHE 172 HB3 0.03 0.07 0.02 -0.04 3.06 3.14 1r6eA12 PHE 172 HD2 0.00 0.04 -0.05 -0.04 7.28 7.23 1r6eA12 PHE 172 HE2 -0.10 0.02 0.01 -0.04 7.38 7.26 1r6eA12 PHE 172 HZ -0.03 0.03 -0.02 -0.04 7.32 7.26 1r6eA12 VAL 173 H 0.14 0.03 -0.01 -0.55 8.24 7.85 1r6eA12 VAL 173 HA 0.07 0.02 0.37 -0.75 4.13 3.83 1r6eA12 VAL 173 HB 0.05 0.05 0.10 -0.04 2.12 2.29 1r6eA12 VAL 173 HG13 0.03 0.03 -0.06 -0.04 0.97 0.93 1r6eA12 VAL 173 HG23 0.10 0.02 -0.18 -0.04 0.95 0.84 1r6eA12 VAL 174 H -0.02 0.36 -0.23 -0.55 8.24 7.81 1r6eA12 VAL 174 HA 0.03 0.02 0.34 -0.75 4.13 3.77 1r6eA12 VAL 174 HB -0.04 0.05 0.06 -0.04 2.12 2.15 1r6eA12 VAL 174 HG13 0.00 -0.04 -0.16 -0.04 0.97 0.74 1r6eA12 VAL 174 HG23 -0.02 -0.01 0.08 -0.04 0.95 0.96 1r6eA12 PRO 175 HA 0.04 0.08 0.42 -0.51 4.44 4.47 1r6eA12 PRO 175 HB2 0.04 0.03 -0.04 -0.04 2.28 2.27 1r6eA12 PRO 175 HB3 0.03 0.04 0.05 -0.04 2.02 2.10 1r6eA12 PRO 175 HG2 0.06 0.10 0.06 -0.04 2.03 2.21 1r6eA12 PRO 175 HG3 0.03 0.10 0.06 -0.04 2.03 2.19 1r6eA12 PRO 175 HD2 0.03 0.05 -0.62 -0.04 3.68 3.10 1r6eA12 PRO 175 HD3 -0.01 0.17 -0.04 -0.04 3.65 3.74 1r6eA12 LEU 176 H 0.05 0.43 -0.37 -0.55 8.37 7.94 1r6eA12 LEU 176 HA 0.00 0.04 0.41 -0.75 4.35 4.05 1r6eA12 LEU 176 HB2 0.03 0.00 0.04 -0.04 1.64 1.67 1r6eA12 LEU 176 HB3 0.05 0.06 0.32 -0.04 1.64 2.03 1r6eA12 LEU 176 HG -0.04 -0.07 -0.14 -0.04 1.64 1.35 1r6eA12 LEU 176 HD13 -0.04 -0.01 -0.05 -0.04 0.93 0.80 1r6eA12 LEU 176 HD23 -0.01 0.02 -0.04 -0.04 0.89 0.82 1r6eA12 ILE 177 H 0.07 1.01 -0.08 -0.55 8.25 8.70 1r6eA12 ILE 177 HA 0.23 -0.06 0.39 -0.75 4.18 3.98 1r6eA12 ILE 177 HB 0.11 0.34 0.14 -0.04 1.89 2.44 1r6eA12 ILE 177 HG12 0.05 -0.07 -0.04 -0.04 1.49 1.40 1r6eA12 ILE 177 HG13 0.11 -0.03 -0.05 -0.04 1.21 1.20 1r6eA12 ILE 177 HG23 0.30 -0.01 -0.13 -0.04 0.93 1.04 1r6eA12 ILE 177 HD13 0.28 -0.05 -0.33 -0.04 0.88 0.73 1r6eA12 ALA 178 H 0.07 0.43 -0.28 -0.55 8.40 8.07 1r6eA12 ALA 178 HA 0.05 0.02 0.37 -0.75 4.34 4.03 1r6eA12 ALA 178 HB3 0.04 0.07 0.10 -0.04 1.41 1.58 1r6eA12 SER 179 H 0.07 0.74 -0.30 -0.55 8.46 8.43 1r6eA12 SER 179 HA 0.05 0.04 0.39 -0.75 4.49 4.21 1r6eA12 SER 179 HB2 0.11 0.24 0.19 -0.04 3.95 4.45 1r6eA12 SER 179 HB3 0.31 0.01 0.19 -0.04 3.93 4.40 1r6eA12 ALA 180 H 0.26 0.56 -0.06 -0.55 8.40 8.61 1r6eA12 ALA 180 HA 0.03 -0.08 0.34 -0.75 4.34 3.87 1r6eA12 ALA 180 HB3 0.35 0.05 0.08 -0.04 1.41 1.85 1r6eA12 SER 181 H -0.25 0.46 -0.72 -0.55 8.46 7.40 1r6eA12 SER 181 HA -1.01 0.02 0.44 -0.75 4.49 3.19 1r6eA12 SER 181 HB2 -0.04 0.12 0.15 -0.04 3.95 4.13 1r6eA12 SER 181 HB3 0.05 -0.06 0.01 -0.04 3.93 3.89 1r6eA12 ILE 182 H -0.17 0.46 -0.15 -0.55 8.25 7.84 1r6eA12 ILE 182 HA -0.09 0.02 0.49 -0.75 4.18 3.84 1r6eA12 ILE 182 HB -0.07 0.33 0.37 -0.04 1.89 2.48 1r6eA12 ILE 182 HG12 -0.04 -0.06 0.02 -0.04 1.49 1.37 1r6eA12 ILE 182 HG13 -0.03 -0.03 -0.02 -0.04 1.21 1.08 1r6eA12 ILE 182 HG23 -0.08 -0.04 -0.13 -0.04 0.93 0.64 1r6eA12 ILE 182 HD13 -0.01 -0.00 -0.10 -0.04 0.88 0.73 1r6eA12 LYS 183 H -0.28 0.86 0.06 -0.55 8.42 8.51 1r6eA12 LYS 183 HA -0.38 0.05 0.50 -0.75 4.32 3.74 1r6eA12 LYS 183 HB2 -0.58 -0.02 -0.05 -0.04 1.87 1.17 1r6eA12 LYS 183 HB3 -0.49 0.10 -0.08 -0.04 1.79 1.28 1r6eA12 LYS 183 HG2 -1.17 -0.11 -0.09 -0.04 1.46 0.05 1r6eA12 LYS 183 HG3 -1.51 0.01 -0.43 -0.04 1.46 -0.51 1r6eA12 LYS 183 HD2 -2.26 0.03 -0.10 -0.04 1.69 -0.68 1r6eA12 LYS 183 HD3 -2.24 -0.10 -0.07 -0.04 1.68 -0.78 1r6eA12 LYS 183 HE2 -0.84 -0.06 -0.07 -0.04 2.99 1.98 1r6eA12 LYS 183 HE3 -0.68 0.06 -0.04 -0.04 2.99 2.29 1r6eA12 TYR 184 H -0.42 0.43 -0.02 -0.55 8.29 7.72 1r6eA12 TYR 184 HA -0.07 0.10 0.77 -0.75 4.56 4.61 1r6eA12 TYR 184 HB2 -0.30 0.30 0.27 -0.04 3.06 3.29 1r6eA12 TYR 184 HB3 0.28 -0.27 0.13 -0.04 2.98 3.08 1r6eA12 TYR 184 HD2 -0.13 -0.00 0.04 -0.04 7.15 7.01 1r6eA12 TYR 184 HE2 -0.25 0.02 -0.04 -0.04 6.85 6.53 1r6eA12 PRO 185 HA 0.12 0.23 0.35 -0.51 4.44 4.64 1r6eA12 PRO 185 HB2 0.08 -0.01 -0.04 -0.04 2.28 2.28 1r6eA12 PRO 185 HB3 0.02 0.15 0.03 -0.04 2.02 2.18 1r6eA12 PRO 185 HG2 0.10 -0.13 0.11 -0.04 2.03 2.07 1r6eA12 PRO 185 HG3 -0.00 0.11 0.05 -0.04 2.03 2.15 1r6eA12 PRO 185 HD2 -0.04 0.06 0.29 -0.04 3.68 3.96 1r6eA12 PRO 185 HD3 -0.11 0.36 -0.40 -0.04 3.65 3.46 1r6eA12 HIS 186 H 0.27 0.21 -0.07 -0.55 8.41 8.27 1r6eA12 HIS 186 HA 0.11 0.10 0.36 -0.75 4.63 4.44 1r6eA12 HIS 186 HB2 0.11 0.06 0.13 -0.04 3.26 3.53 1r6eA12 HIS 186 HB3 0.19 -0.08 0.03 -0.04 3.20 3.30 1r6eA12 HIS 186 HD2 0.09 -0.03 -0.12 -0.04 6.97 6.86 1r6eA12 HIS 186 HE1 0.04 0.02 0.01 -0.04 7.75 7.77 1r6eA12 MET 187 H 0.47 0.09 -0.27 -0.55 8.47 8.22 1r6eA12 MET 187 HA 0.24 0.09 0.48 -0.75 4.52 4.58 1r6eA12 MET 187 HB2 0.43 0.00 0.08 -0.04 2.15 2.62 1r6eA12 MET 187 HB3 0.44 0.01 -0.06 -0.04 2.03 2.37 1r6eA12 MET 187 HG2 0.20 0.02 -0.03 -0.04 2.63 2.78 1r6eA12 MET 187 HG3 0.05 -0.16 0.01 -0.04 2.56 2.41 1r6eA12 MET 187 HE3 0.19 0.01 -0.08 -0.04 2.10 2.18 1r6eA12 PHE 188 H 0.66 0.31 -0.40 -0.55 8.34 8.36 1r6eA12 PHE 188 HA 0.30 -0.07 0.56 -0.75 4.62 4.65 1r6eA12 PHE 188 HB2 0.17 0.31 0.22 -0.04 3.15 3.81 1r6eA12 PHE 188 HB3 0.17 -0.05 0.10 -0.04 3.06 3.24 1r6eA12 PHE 188 HD2 0.23 -0.06 -0.01 -0.04 7.28 7.40 1r6eA12 PHE 188 HE2 -0.14 -0.09 -0.06 -0.04 7.38 7.05 1r6eA12 PHE 188 HZ -0.19 -0.09 -0.10 -0.04 7.32 6.90 1r6eA12 ILE 189 H 0.18 0.18 -0.45 -0.55 8.25 7.61 1r6eA12 ILE 189 HA 0.09 0.03 0.35 -0.75 4.18 3.90 1r6eA12 ILE 189 HB -0.02 0.16 0.15 -0.04 1.89 2.14 1r6eA12 ILE 189 HG12 0.02 -0.07 0.02 -0.04 1.49 1.42 1r6eA12 ILE 189 HG13 0.07 0.23 0.02 -0.04 1.21 1.49 1r6eA12 ILE 189 HG23 -0.02 -0.04 -0.13 -0.04 0.93 0.69 1r6eA12 ILE 189 HD13 -0.12 0.02 0.06 -0.04 0.88 0.81 1r6eA12 ASN 190 H -0.02 0.12 -0.23 -0.55 8.53 7.85 1r6eA12 ASN 190 HA 0.00 0.09 0.60 -0.75 4.76 4.69 1r6eA12 ASN 190 HB2 -0.12 0.02 0.10 -0.04 2.88 2.83 1r6eA12 ASN 190 HB3 -0.13 -0.08 0.03 -0.04 2.79 2.57 1r6eA12 ASN 190 HD21 -0.07 0.03 0.04 -0.04 7.03 6.99 1r6eA12 ASN 190 HD22 -0.06 0.04 0.00 -0.04 7.74 7.68 1r6eA12 HIS 191 H 0.09 0.20 0.21 -0.55 8.41 8.37 1r6eA12 HIS 191 HA 0.01 0.15 0.38 -0.75 4.63 4.41 1r6eA12 HIS 191 HB2 0.00 0.06 0.12 -0.04 3.26 3.41 1r6eA12 HIS 191 HB3 -0.01 0.02 0.21 -0.04 3.20 3.38 1r6eA12 HIS 191 HD2 -0.02 0.01 0.04 -0.04 6.97 6.96 1r6eA12 HIS 191 HE1 -0.02 0.04 -0.08 -0.04 7.75 7.64 1r6eA12 ASN 192 H -0.65 0.08 -0.30 -0.55 8.53 7.11 1r6eA12 ASN 192 HA -0.38 0.14 0.52 -0.75 4.76 4.29 1r6eA12 ASN 192 HB2 -0.29 0.04 0.10 -0.04 2.88 2.68 1r6eA12 ASN 192 HB3 -0.79 0.03 0.04 -0.04 2.79 2.04 1r6eA12 ASN 192 HD21 -0.20 0.01 -0.10 -0.04 7.03 6.69 1r6eA12 ASN 192 HD22 -0.18 0.01 -0.10 -0.04 7.74 7.43 1r6eA12 GLN 193 H -0.25 0.57 -0.48 -0.55 8.47 7.76 1r6eA12 GLN 193 HA -0.57 0.09 0.67 -0.75 4.36 3.80 1r6eA12 GLN 193 HB2 -0.23 0.26 0.20 -0.04 2.15 2.34 1r6eA12 GLN 193 HB3 -0.59 0.26 0.17 -0.04 2.02 1.81 1r6eA12 GLN 193 HG2 -0.37 -0.04 0.01 -0.04 2.40 1.96 1r6eA12 GLN 193 HG3 -0.23 -0.13 -0.04 -0.04 2.39 1.95 1r6eA12 GLN 193 HE21 -0.22 -0.11 0.08 -0.04 6.97 6.68 1r6eA12 GLN 193 HE22 -0.01 -0.06 0.12 -0.04 7.69 7.70 1r6eA12 GLN 194 H -0.16 0.43 0.08 -0.55 8.47 8.28 1r6eA12 GLN 194 HA -0.06 0.01 0.38 -0.75 4.36 3.94 1r6eA12 GLN 194 HB2 0.56 0.02 0.06 -0.04 2.15 2.76 1r6eA12 GLN 194 HB3 0.21 0.16 0.17 -0.04 2.02 2.52 1r6eA12 GLN 194 HG2 0.15 -0.04 -0.38 -0.04 2.40 2.09 1r6eA12 GLN 194 HG3 0.21 0.05 -0.04 -0.04 2.39 2.57 1r6eA12 GLN 194 HE21 0.10 0.16 0.07 -0.04 6.97 7.26 1r6eA12 GLN 194 HE22 0.05 -0.02 0.25 -0.04 7.69 7.93 1r6eA12 VAL 195 H -0.08 0.22 -0.44 -0.55 8.24 7.39 1r6eA12 VAL 195 HA 0.04 0.08 0.38 -0.75 4.13 3.87 1r6eA12 VAL 195 HB -0.03 0.12 0.08 -0.04 2.12 2.25 1r6eA12 VAL 195 HG13 -0.02 0.01 -0.17 -0.04 0.97 0.75 1r6eA12 VAL 195 HG23 0.05 0.01 -0.01 -0.04 0.95 0.96 1r6eA12 SER 196 H -0.20 0.19 -0.54 -0.55 8.46 7.36 1r6eA12 SER 196 HA -0.04 0.06 0.50 -0.75 4.49 4.25 1r6eA12 SER 196 HB2 -0.41 0.13 0.32 -0.04 3.95 3.95 1r6eA12 SER 196 HB3 -0.18 -0.10 0.07 -0.04 3.93 3.68 1r6eA12 PHE 197 H -0.21 0.84 -0.09 -0.55 8.34 8.32 1r6eA12 PHE 197 HA 0.48 -0.05 0.37 -0.75 4.62 4.66 1r6eA12 PHE 197 HB2 -0.17 0.14 0.22 -0.04 3.15 3.30 1r6eA12 PHE 197 HB3 0.12 -0.06 -0.04 -0.04 3.06 3.04 1r6eA12 PHE 197 HD2 -0.90 -0.04 -0.14 -0.04 7.28 6.17 1r6eA12 PHE 197 HE2 -0.46 -0.00 -0.41 -0.04 7.38 6.47 1r6eA12 PHE 197 HZ -0.14 -0.05 -0.02 -0.04 7.32 7.07 1r6eA12 LYS 198 H 0.12 0.54 -0.42 -0.55 8.42 8.10 1r6eA12 LYS 198 HA -0.05 -0.03 0.44 -0.75 4.32 3.93 1r6eA12 LYS 198 HB2 0.04 -0.08 0.05 -0.04 1.87 1.84 1r6eA12 LYS 198 HB3 0.09 0.06 0.05 -0.04 1.79 1.94 1r6eA12 LYS 198 HG2 0.06 -0.05 0.02 -0.04 1.46 1.44 1r6eA12 LYS 198 HG3 0.05 0.19 0.11 -0.04 1.46 1.77 1r6eA12 LYS 198 HD2 0.03 0.05 -0.51 -0.04 1.69 1.21 1r6eA12 LYS 198 HD3 0.03 -0.13 -0.19 -0.04 1.68 1.35 1r6eA12 LYS 198 HE2 0.03 -0.05 0.00 -0.04 2.99 2.93 1r6eA12 LYS 198 HE3 0.02 -0.00 -0.05 -0.04 2.99 2.92 1r6eA12 ALA 199 H 0.06 0.44 -0.74 -0.55 8.40 7.62 1r6eA12 ALA 199 HA 0.04 0.06 0.54 -0.75 4.34 4.22 1r6eA12 ALA 199 HB3 0.06 0.05 0.17 -0.04 1.41 1.64 1r6eA12 TYR 200 H 0.21 0.43 0.03 -0.55 8.29 8.41 1r6eA12 TYR 200 HA 0.05 0.09 0.51 -0.75 4.56 4.46 1r6eA12 TYR 200 HB2 0.06 0.00 0.09 -0.04 3.06 3.17 1r6eA12 TYR 200 HB3 0.07 0.06 0.12 -0.04 2.98 3.19 1r6eA12 TYR 200 HD2 0.14 0.03 -0.03 -0.04 7.15 7.25 1r6eA12 TYR 200 HE2 0.18 -0.02 0.00 -0.04 6.85 6.96 1r6eA12 ALA 201 H -0.58 0.46 -0.27 -0.55 8.40 7.46 1r6eA12 ALA 201 HA -0.39 0.02 0.38 -0.75 4.34 3.60 1r6eA12 ALA 201 HB3 -0.28 0.10 0.07 -0.04 1.41 1.25 1r6eA12 GLU 202 H -0.06 0.45 -0.44 -0.55 8.60 8.01 1r6eA12 GLU 202 HA 0.08 -0.04 0.50 -0.75 4.29 4.07 1r6eA12 GLU 202 HB2 0.06 -0.02 0.11 -0.04 2.09 2.19 1r6eA12 GLU 202 HB3 0.04 0.20 0.23 -0.04 1.99 2.42 1r6eA12 GLU 202 HG2 0.08 0.01 -0.06 -0.04 2.34 2.33 1r6eA12 GLU 202 HG3 0.09 -0.01 -0.33 -0.04 2.34 2.05 1r6eA12 LYS 203 H 0.03 0.41 -0.30 -0.55 8.42 8.01 1r6eA12 LYS 203 HA 0.07 0.01 0.38 -0.75 4.32 4.02 1r6eA12 LYS 203 HB2 0.08 0.21 0.18 -0.04 1.87 2.30 1r6eA12 LYS 203 HB3 0.11 0.05 0.13 -0.04 1.79 2.04 1r6eA12 LYS 203 HG2 0.08 -0.01 -0.05 -0.04 1.46 1.44 1r6eA12 LYS 203 HG3 0.07 -0.05 0.09 -0.04 1.46 1.53 1r6eA12 LYS 203 HD2 0.08 0.05 -0.02 -0.04 1.69 1.75 1r6eA12 LYS 203 HD3 0.07 -0.01 -0.02 -0.04 1.68 1.68 1r6eA12 LYS 203 HE2 0.05 0.00 -0.02 -0.04 2.99 2.98 1r6eA12 LYS 203 HE3 0.06 -0.04 -0.00 -0.04 2.99 2.97 1r6eA12 ILE 204 H 0.04 0.39 -0.40 -0.55 8.25 7.73 1r6eA12 ILE 204 HA 0.06 0.11 0.57 -0.75 4.18 4.16 1r6eA12 ILE 204 HB 0.05 -0.04 0.01 -0.04 1.89 1.87 1r6eA12 ILE 204 HG12 -0.02 -0.02 0.11 -0.04 1.49 1.51 1r6eA12 ILE 204 HG13 -0.01 0.11 0.15 -0.04 1.21 1.42 1r6eA12 ILE 204 HG23 0.17 0.03 0.01 -0.04 0.93 1.10 1r6eA12 ILE 204 HD13 -0.01 -0.03 -0.04 -0.04 0.88 0.77 1r6eA12 VAL 205 H 0.01 0.45 -0.06 -0.55 8.24 8.09 1r6eA12 VAL 205 HA -0.06 0.01 0.43 -0.75 4.13 3.76 1r6eA12 VAL 205 HB -0.21 -0.05 0.10 -0.04 2.12 1.92 1r6eA12 VAL 205 HG13 0.01 0.06 0.08 -0.04 0.97 1.08 1r6eA12 VAL 205 HG23 0.08 0.03 0.11 -0.04 0.95 1.13 1r6eA12 MET 206 H 0.04 0.28 -0.89 -0.55 8.47 7.36 1r6eA12 MET 206 HA 0.12 -0.04 0.32 -0.75 4.52 4.16 1r6eA12 MET 206 HB2 0.09 -0.10 0.05 -0.04 2.15 2.16 1r6eA12 MET 206 HB3 0.07 0.38 0.04 -0.04 2.03 2.47 1r6eA12 MET 206 HG2 0.06 0.09 -0.36 -0.04 2.63 2.38 1r6eA12 MET 206 HG3 0.08 -0.21 0.02 -0.04 2.56 2.41 1r6eA12 MET 206 HE3 0.07 -0.06 -0.19 -0.04 2.10 1.88 1r6eA12 LYS 207 H 0.02 0.77 -0.50 -0.55 8.42 8.16 1r6eA12 LYS 207 HA 0.02 0.08 0.67 -0.75 4.32 4.34 1r6eA12 LYS 207 HB2 0.01 -0.03 0.09 -0.04 1.87 1.90 1r6eA12 LYS 207 HB3 0.02 0.00 0.13 -0.04 1.79 1.90 1r6eA12 LYS 207 HG2 0.01 -0.05 0.04 -0.04 1.46 1.43 1r6eA12 LYS 207 HG3 -0.01 -0.19 0.10 -0.04 1.46 1.32 1r6eA12 LYS 207 HD2 -0.02 -0.02 -0.34 -0.04 1.69 1.27 1r6eA12 LYS 207 HD3 -0.00 -0.01 -0.10 -0.04 1.68 1.53 1r6eA12 LYS 207 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 1r6eA12 LYS 207 HE3 0.00 -0.03 -0.06 -0.04 2.99 2.86 1r6eA12 GLU 208 H -0.03 0.14 0.02 -0.55 8.60 8.18 1r6eA12 GLU 208 HA -0.07 0.11 0.60 -0.75 4.29 4.18 1r6eA12 GLU 208 HB2 -0.06 -0.01 0.13 -0.04 2.09 2.11 1r6eA12 GLU 208 HB3 -0.14 -0.01 0.16 -0.04 1.99 1.95 1r6eA12 GLU 208 HG2 -0.07 0.07 0.10 -0.04 2.34 2.40 1r6eA12 GLU 208 HG3 -0.09 -0.16 0.06 -0.04 2.34 2.11 1r6eA12 VAL 209 H -0.10 1.13 0.22 -0.55 8.24 8.95 1r6eA12 VAL 209 HA -0.34 0.06 0.42 -0.75 4.13 3.51 1r6eA12 VAL 209 HB 0.22 0.05 0.00 -0.04 2.12 2.35 1r6eA12 VAL 209 HG13 -0.34 -0.02 0.00 -0.04 0.97 0.56 1r6eA12 VAL 209 HG23 0.19 -0.09 -0.21 -0.04 0.95 0.80 1r6eA12 THR 210 H 0.02 0.22 -0.41 -0.55 8.28 7.56 1r6eA12 THR 210 HA 0.42 -0.08 0.39 -0.75 4.39 4.36 1r6eA12 THR 210 HB 0.02 0.15 0.08 -0.04 4.32 4.52 1r6eA12 THR 210 HG23 0.04 -0.02 -0.13 -0.04 1.22 1.07 1r6eA12 PRO 211 HA -0.08 0.05 0.37 -0.51 4.44 4.27 1r6eA12 PRO 211 HB2 -0.10 -0.00 -0.01 -0.04 2.28 2.12 1r6eA12 PRO 211 HB3 -0.07 -0.00 0.08 -0.04 2.02 1.99 1r6eA12 PRO 211 HG2 -0.17 0.09 0.04 -0.04 2.03 1.95 1r6eA12 PRO 211 HG3 -0.09 -0.03 0.08 -0.04 2.03 1.95 1r6eA12 PRO 211 HD2 -0.15 -0.07 -1.11 -0.04 3.68 2.30 1r6eA12 PRO 211 HD3 -0.06 0.16 -0.03 -0.04 3.65 3.68 1r6eA12 LEU 212 H -0.59 0.64 -0.23 -0.55 8.37 7.64 1r6eA12 LEU 212 HA -0.21 0.04 0.50 -0.75 4.35 3.93 1r6eA12 LEU 212 HB2 -0.89 0.05 0.02 -0.04 1.64 0.78 1r6eA12 LEU 212 HB3 -0.23 -0.01 0.12 -0.04 1.64 1.47 1r6eA12 LEU 212 HG -0.66 0.32 0.24 -0.04 1.64 1.50 1r6eA12 LEU 212 HD13 -0.21 -0.00 -0.10 -0.04 0.93 0.57 1r6eA12 LEU 212 HD23 -0.18 -0.06 -0.11 -0.04 0.89 0.49 1r6eA12 PHE 213 H -0.64 0.37 -0.45 -0.55 8.34 7.07 1r6eA12 PHE 213 HA -0.02 0.13 0.66 -0.75 4.62 4.63 1r6eA12 PHE 213 HB2 -0.01 0.00 -0.01 -0.04 3.15 3.09 1r6eA12 PHE 213 HB3 -0.01 0.10 -0.35 -0.04 3.06 2.76 1r6eA12 PHE 213 HD2 -0.03 -0.05 -0.08 -0.04 7.28 7.08 1r6eA12 PHE 213 HE2 -0.05 -0.04 -0.07 -0.04 7.38 7.19 1r6eA12 PHE 213 HZ -0.06 -0.14 -0.01 -0.04 7.32 7.07 1r6eA12 ASN 214 H -0.05 0.33 -0.54 -0.55 8.53 7.73 1r6eA12 ASN 214 HA 0.04 0.06 0.51 -0.75 4.76 4.63 1r6eA12 ASN 214 HB2 -0.03 -0.02 0.17 -0.04 2.88 2.96 1r6eA12 ASN 214 HB3 -0.02 0.00 0.03 -0.04 2.79 2.76 1r6eA12 ASN 214 HD21 0.01 0.04 0.21 -0.04 7.03 7.25 1r6eA12 ASN 214 HD22 0.01 -0.07 0.05 -0.04 7.74 7.70 1r6eA12 LYS 215 H 0.02 0.22 -0.42 -0.55 8.42 7.69 1r6eA12 LYS 215 HA 0.01 0.13 0.87 -0.75 4.32 4.58 1r6eA12 LYS 215 HB2 0.00 -0.05 0.02 -0.04 1.87 1.80 1r6eA12 LYS 215 HB3 -0.01 -0.01 -0.08 -0.04 1.79 1.65 1r6eA12 LYS 215 HG2 -0.02 -0.03 0.03 -0.04 1.46 1.40 1r6eA12 LYS 215 HG3 -0.00 0.14 0.10 -0.04 1.46 1.65 1r6eA12 LYS 215 HD2 0.02 -0.03 -0.43 -0.04 1.69 1.21 1r6eA12 LYS 215 HD3 0.01 -0.05 -0.04 -0.04 1.68 1.55 1r6eA12 LYS 215 HE2 0.03 -0.09 0.03 -0.04 2.99 2.92 1r6eA12 LYS 215 HE3 0.00 0.01 0.12 -0.04 2.99 3.08 1r6eA12 GLY 216 H 0.02 0.11 0.12 -0.55 8.43 8.13 1r6eA12 GLY 216 HA2 0.02 -0.01 0.34 -0.51 4.01 3.84 1r6eA12 GLY 216 HA3 0.03 0.07 0.63 -0.51 4.01 4.23 1r6eA12 THR 217 H 0.03 0.16 0.16 -0.55 8.28 8.08 1r6eA12 THR 217 HA 0.03 0.17 0.64 -0.75 4.39 4.47 1r6eA12 THR 217 HB 0.01 0.00 0.16 -0.04 4.32 4.45 1r6eA12 THR 217 HG23 0.01 0.03 -0.16 -0.04 1.22 1.06 1r6eA12 MET 218 H 0.06 0.17 0.03 -0.55 8.47 8.18 1r6eA12 MET 218 HA -0.01 0.18 0.61 -0.75 4.52 4.55 1r6eA12 MET 218 HB2 0.13 0.01 0.24 -0.04 2.15 2.49 1r6eA12 MET 218 HB3 0.28 -0.04 0.06 -0.04 2.03 2.28 1r6eA12 MET 218 HG2 0.09 -0.00 0.05 -0.04 2.63 2.73 1r6eA12 MET 218 HG3 -0.03 0.18 0.18 -0.04 2.56 2.85 1r6eA12 MET 218 HE3 0.01 -0.01 0.04 -0.04 2.10 2.10 1r6eA12 PRO 219 HA 0.00 0.06 0.49 -0.51 4.44 4.48 1r6eA12 PRO 219 HB2 0.11 -0.06 -0.01 -0.04 2.28 2.28 1r6eA12 PRO 219 HB3 0.09 0.05 0.09 -0.04 2.02 2.21 1r6eA12 PRO 219 HG2 -0.47 -0.05 0.07 -0.04 2.03 1.53 1r6eA12 PRO 219 HG3 0.02 0.05 0.12 -0.04 2.03 2.17 1r6eA12 PRO 219 HD2 -0.23 0.12 0.31 -0.04 3.68 3.84 1r6eA12 PRO 219 HD3 -0.07 0.27 0.36 -0.04 3.65 4.17 1r6eA12 THR 220 H 0.01 0.04 0.19 -0.55 8.28 7.97 1r6eA12 THR 220 HA 0.04 0.30 0.59 -0.75 4.39 4.57 1r6eA12 THR 220 HB 0.09 -0.19 0.11 -0.04 4.32 4.29 1r6eA12 THR 220 HG23 0.15 0.07 0.03 -0.04 1.22 1.44 1r6eA12 PRO 221 HA -0.03 0.12 0.38 -0.51 4.44 4.40 1r6eA12 PRO 221 HB2 0.10 0.04 0.04 -0.04 2.28 2.42 1r6eA12 PRO 221 HB3 0.15 0.06 0.08 -0.04 2.02 2.27 1r6eA12 PRO 221 HG2 0.13 -0.05 0.23 -0.04 2.03 2.29 1r6eA12 PRO 221 HG3 0.23 0.20 0.28 -0.04 2.03 2.70 1r6eA12 PRO 221 HD2 0.24 0.13 0.31 -0.04 3.68 4.32 1r6eA12 PRO 221 HD3 0.57 0.26 0.13 -0.04 3.65 4.57 1r6eA12 GLN 222 H 0.08 0.24 -0.05 -0.55 8.47 8.20 1r6eA12 GLN 222 HA 0.06 0.08 0.47 -0.75 4.36 4.21 1r6eA12 GLN 222 HB2 0.06 0.06 0.09 -0.04 2.15 2.32 1r6eA12 GLN 222 HB3 0.06 0.01 0.10 -0.04 2.02 2.14 1r6eA12 GLN 222 HG2 0.04 0.03 -0.25 -0.04 2.40 2.17 1r6eA12 GLN 222 HG3 0.04 -0.02 0.05 -0.04 2.39 2.42 1r6eA12 GLN 222 HE21 0.03 -0.02 -0.01 -0.04 6.97 6.94 1r6eA12 GLN 222 HE22 0.03 0.02 -0.01 -0.04 7.69 7.69 1r6eA12 GLN 223 H 0.06 0.04 -0.35 -0.55 8.47 7.67 1r6eA12 GLN 223 HA 0.03 0.11 0.48 -0.75 4.36 4.23 1r6eA12 GLN 223 HB2 0.04 0.07 0.09 -0.04 2.15 2.30 1r6eA12 GLN 223 HB3 0.05 -0.07 0.14 -0.04 2.02 2.10 1r6eA12 GLN 223 HG2 0.06 0.09 0.12 -0.04 2.40 2.63 1r6eA12 GLN 223 HG3 0.07 0.07 -0.37 -0.04 2.39 2.12 1r6eA12 GLN 223 HE21 0.03 -0.01 -0.02 -0.04 6.97 6.93 1r6eA12 GLN 223 HE22 0.03 0.08 0.00 -0.04 7.69 7.76 1r6eA12 PHE 224 H 0.15 0.68 -0.13 -0.55 8.34 8.48 1r6eA12 PHE 224 HA -0.03 0.07 0.44 -0.75 4.62 4.35 1r6eA12 PHE 224 HB2 -0.13 0.07 -0.00 -0.04 3.15 3.05 1r6eA12 PHE 224 HB3 -0.10 -0.04 0.10 -0.04 3.06 2.98 1r6eA12 PHE 224 HD2 -0.04 -0.02 -0.09 -0.04 7.28 7.08 1r6eA12 PHE 224 HE2 0.01 0.22 -0.12 -0.04 7.38 7.45 1r6eA12 PHE 224 HZ -0.01 0.03 -0.30 -0.04 7.32 7.00 1r6eA12 GLN 225 H 0.16 0.95 0.04 -0.55 8.47 9.07 1r6eA12 GLN 225 HA 0.11 -0.03 0.40 -0.75 4.36 4.09 1r6eA12 GLN 225 HB2 0.12 -0.04 0.14 -0.04 2.15 2.33 1r6eA12 GLN 225 HB3 0.08 0.03 0.23 -0.04 2.02 2.32 1r6eA12 GLN 225 HG2 0.06 0.01 -0.08 -0.04 2.40 2.36 1r6eA12 GLN 225 HG3 0.06 -0.10 -0.13 -0.04 2.39 2.18 1r6eA12 GLN 225 HE21 0.11 -0.04 0.04 -0.04 6.97 7.04 1r6eA12 GLN 225 HE22 0.10 -0.01 -0.02 -0.04 7.69 7.71 1r6eA12 LEU 226 H 0.04 0.44 -0.20 -0.55 8.37 8.10 1r6eA12 LEU 226 HA 0.02 -0.02 0.39 -0.75 4.35 3.98 1r6eA12 LEU 226 HB2 0.02 0.41 0.24 -0.04 1.64 2.27 1r6eA12 LEU 226 HB3 0.00 0.01 0.02 -0.04 1.64 1.63 1r6eA12 LEU 226 HG 0.02 -0.05 0.05 -0.04 1.64 1.62 1r6eA12 LEU 226 HD13 0.03 0.02 0.05 -0.04 0.93 0.99 1r6eA12 LEU 226 HD23 0.02 0.00 0.01 -0.04 0.89 0.88 1r6eA12 THR 227 H -0.05 0.44 -0.26 -0.55 8.28 7.86 1r6eA12 THR 227 HA -0.05 -0.00 0.35 -0.75 4.39 3.94 1r6eA12 THR 227 HB -0.26 0.08 0.15 -0.04 4.32 4.25 1r6eA12 THR 227 HG23 -0.11 -0.02 0.03 -0.04 1.22 1.07 1r6eA12 ILE 228 H -0.15 0.47 -0.48 -0.55 8.25 7.54 1r6eA12 ILE 228 HA -0.08 0.04 0.56 -0.75 4.18 3.94 1r6eA12 ILE 228 HB -0.27 0.39 0.16 -0.04 1.89 2.13 1r6eA12 ILE 228 HG12 0.03 -0.06 0.01 -0.04 1.49 1.43 1r6eA12 ILE 228 HG13 -0.25 0.01 0.03 -0.04 1.21 0.96 1r6eA12 ILE 228 HG23 0.08 -0.01 -0.02 -0.04 0.93 0.94 1r6eA12 ILE 228 HD13 0.28 0.03 -0.41 -0.04 0.88 0.73 1r6eA12 GLU 229 H 0.02 1.32 0.29 -0.55 8.60 9.68 1r6eA12 GLU 229 HA 0.07 -0.05 0.43 -0.75 4.29 3.98 1r6eA12 GLU 229 HB2 0.03 0.24 0.22 -0.04 2.09 2.54 1r6eA12 GLU 229 HB3 0.03 -0.02 -0.00 -0.04 1.99 1.95 1r6eA12 GLU 229 HG2 0.03 -0.04 0.04 -0.04 2.34 2.33 1r6eA12 GLU 229 HG3 0.06 -0.03 0.07 -0.04 2.34 2.39 1r6eA12 ASN 230 H 0.02 0.82 -0.36 -0.55 8.53 8.46 1r6eA12 ASN 230 HA 0.02 -0.04 0.34 -0.75 4.76 4.34 1r6eA12 ASN 230 HB2 0.00 0.25 0.14 -0.04 2.88 3.23 1r6eA12 ASN 230 HB3 0.02 -0.01 -0.02 -0.04 2.79 2.74 1r6eA12 ASN 230 HD21 0.00 0.23 -0.04 -0.04 7.03 7.18 1r6eA12 ASN 230 HD22 0.00 -0.06 -0.04 -0.04 7.74 7.60 1r6eA12 ILE 231 H 0.14 0.77 -0.42 -0.55 8.25 8.20 1r6eA12 ILE 231 HA 0.20 0.11 0.81 -0.75 4.18 4.55 1r6eA12 ILE 231 HB 0.52 0.04 0.13 -0.04 1.89 2.54 1r6eA12 ILE 231 HG12 0.09 -0.05 0.01 -0.04 1.49 1.50 1r6eA12 ILE 231 HG13 0.08 0.09 0.06 -0.04 1.21 1.40 1r6eA12 ILE 231 HG23 0.38 -0.01 0.17 -0.04 0.93 1.43 1r6eA12 ILE 231 HD13 -0.05 -0.01 -0.05 -0.04 0.88 0.74 1r6eA12 ALA 232 H 0.16 0.40 -0.03 -0.55 8.40 8.39 1r6eA12 ALA 232 HA -0.93 0.06 0.53 -0.75 4.34 3.24 1r6eA12 ALA 232 HB3 -0.01 0.01 0.15 -0.04 1.41 1.52 1r6eA12 ASN 233 H -0.00 1.12 0.17 -0.55 8.53 9.26 1r6eA12 ASN 233 HA -0.04 0.01 0.36 -0.75 4.76 4.34 1r6eA12 ASN 233 HB2 0.01 0.27 0.16 -0.04 2.88 3.27 1r6eA12 ASN 233 HB3 -0.01 -0.01 -0.06 -0.04 2.79 2.67 1r6eA12 ASN 233 HD21 0.01 0.15 0.03 -0.04 7.03 7.18 1r6eA12 ASN 233 HD22 0.00 -0.04 -0.04 -0.04 7.74 7.62 1r6eA12 LYS 234 H 0.02 0.19 -0.66 -0.55 8.42 7.41 1r6eA12 LYS 234 HA -0.04 0.02 0.46 -0.75 4.32 4.02 1r6eA12 LYS 234 HB2 0.03 0.14 0.21 -0.04 1.87 2.21 1r6eA12 LYS 234 HB3 0.11 0.00 0.24 -0.04 1.79 2.11 1r6eA12 LYS 234 HG2 -0.10 0.01 -0.22 -0.04 1.46 1.11 1r6eA12 LYS 234 HG3 -0.07 -0.06 0.04 -0.04 1.46 1.34 1r6eA12 LYS 234 HD2 0.00 -0.04 0.00 -0.04 1.69 1.61 1r6eA12 LYS 234 HD3 0.03 0.02 0.04 -0.04 1.68 1.72 1r6eA12 LYS 234 HE2 0.13 0.00 0.04 -0.04 2.99 3.13 1r6eA12 LYS 234 HE3 0.27 0.04 0.07 -0.04 2.99 3.32 1r6eA12 TYR 235 H 0.04 0.38 -0.29 -0.55 8.29 7.88 1r6eA12 TYR 235 HA -0.06 0.06 0.47 -0.75 4.56 4.27 1r6eA12 TYR 235 HB2 -0.35 0.25 0.20 -0.04 3.06 3.13 1r6eA12 TYR 235 HB3 -0.26 -0.04 -0.04 -0.04 2.98 2.60 1r6eA12 TYR 235 HD2 0.04 0.03 0.02 -0.04 7.15 7.20 1r6eA12 TYR 235 HE2 0.06 -0.07 -0.02 -0.04 6.85 6.78 1r6eA12 LEU 236 H -0.06 0.08 -0.58 -0.55 8.37 7.25 1r6eA12 LEU 236 HA -0.06 -0.03 0.34 -0.75 4.35 3.84 1r6eA12 LEU 236 HB2 -0.07 0.23 0.16 -0.04 1.64 1.91 1r6eA12 LEU 236 HB3 -0.04 0.06 0.23 -0.04 1.64 1.84 1r6eA12 LEU 236 HG -0.04 0.02 -0.24 -0.04 1.64 1.35 1r6eA12 LEU 236 HD13 -0.05 -0.01 -0.05 -0.04 0.93 0.78 1r6eA12 LEU 236 HD23 -0.03 -0.03 -0.04 -0.04 0.89 0.75 1r6eA12 GLN 237 H -0.05 0.39 -0.15 -0.55 8.47 8.12 1r6eA12 GLN 237 HA -0.03 0.01 0.27 -0.75 4.36 3.85 1r6eA12 GLN 237 HB2 -0.04 -0.08 0.03 -0.04 2.15 2.02 1r6eA12 GLN 237 HB3 -0.03 -0.02 0.07 -0.04 2.02 2.00 1r6eA12 GLN 237 HG2 -0.04 0.17 0.16 -0.04 2.40 2.65 1r6eA12 GLN 237 HG3 -0.07 0.18 0.03 -0.04 2.39 2.49 1r6eA12 GLN 237 HE21 -0.03 0.01 0.03 -0.04 6.97 6.94 1r6eA12 GLN 237 HE22 -0.04 -0.04 0.05 -0.04 7.69 7.61 1r6eA12 ASN 238 H -0.07 0.13 -0.03 -0.55 8.53 8.01 1r6eA12 ASN 238 HA -0.09 -0.03 0.31 -0.75 4.76 4.19 1r6eA12 ASN 238 HB2 -0.06 0.27 -0.83 -0.04 2.88 2.22 1r6eA12 ASN 238 HB3 -0.04 -0.03 0.26 -0.04 2.79 2.93 1r6eA12 ASN 238 HD21 -0.22 0.21 0.09 -0.04 7.03 7.07 1r6eA12 ASN 238 HD22 -0.55 -0.10 0.01 -0.04 7.74 7.05 1r6eA12 ALA 239 H -0.04 0.03 -0.12 -0.55 8.40 7.72 1r6eA12 ALA 239 HA -0.03 -0.06 0.33 -0.75 4.34 3.84 1r6eA12 ALA 239 HB3 -0.02 0.01 -0.15 -0.04 1.41 1.20 1r6eA12 SER 240 H -0.02 1.05 0.04 -0.55 8.46 8.98 1r6eA12 SER 240 HA -0.02 0.02 0.20 -0.75 4.49 3.94 1r6eA12 SER 240 HB2 -0.01 0.13 -0.33 -0.04 3.95 3.70 1r6eA12 SER 240 HB3 -0.01 -0.02 -0.05 -0.04 3.93 3.81