============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 15 1.000 42.654 34.277 65.112 -99.200 -91.000 TYR 31 0.840 40.152 35.449 86.554 -99.200 -91.000 HIS 38 0.900 54.811 34.534 65.606 -99.200 -91.000 TYR 39 0.840 47.640 31.243 61.358 -99.200 -91.000 TYR 51 0.840 52.881 34.117 78.169 -99.200 -91.000 HIS 54 0.900 54.396 35.441 83.133 -99.200 -91.000 HIS 66 0.900 45.806 23.148 69.932 -99.200 -91.000 PHE 70 1.000 48.822 23.263 73.658 -99.200 -91.000 HIS 77 0.900 52.073 22.021 84.798 -99.200 -91.000 TYR 83 0.840 41.066 22.965 73.235 -99.200 -91.000 PHE 95 1.000 33.075 30.329 62.195 -99.200 -91.000 HIS 107 0.900 25.885 36.049 47.232 -99.200 -91.000 PHE 118 1.000 39.622 28.200 49.084 -99.200 -91.000 TYR 133 0.840 35.860 26.391 45.806 -99.200 -91.000 TRP 149 1.040 45.072 29.242 41.153 -99.200 -91.000 TRP6 149 1.020 42.946 29.841 40.294 -99.200 -91.000 PHE 175 1.000 35.245 31.149 50.182 -99.200 -91.000 PHE 205 1.000 35.315 32.313 56.150 -99.200 -91.000 TRP 213 1.040 34.173 50.811 56.493 -99.200 -91.000 TRP6 213 1.020 32.487 52.446 56.200 -99.200 -91.000 HIS 231 0.900 28.443 33.149 73.626 -99.200 -91.000 PHE 254 1.000 27.788 30.356 58.217 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h5oA1 ARG 71 HA -0.65 0.06 0.21 -0.75 4.34 3.21 3h5oA1 ARG 71 HB2 -0.12 -0.04 0.04 -0.04 1.90 1.75 3h5oA1 ARG 71 HB3 -0.16 -0.02 0.09 -0.04 1.80 1.67 3h5oA1 ARG 71 HG2 -0.03 0.03 0.02 -0.04 1.67 1.65 3h5oA1 ARG 71 HG3 -0.04 -0.04 0.02 -0.04 1.67 1.56 3h5oA1 ARG 71 HD2 -0.05 -0.05 0.06 -0.04 3.22 3.13 3h5oA1 ARG 71 HD3 -0.10 -0.00 0.11 -0.04 3.22 3.19 3h5oA1 THR 72 H 0.05 0.26 0.22 -0.55 8.28 8.27 3h5oA1 THR 72 HA 0.15 0.20 1.28 -0.75 4.39 5.26 3h5oA1 THR 72 HB 0.08 0.05 -0.02 -0.04 4.32 4.39 3h5oA1 THR 72 HG23 0.05 -0.03 -0.14 -0.04 1.22 1.06 3h5oA1 VAL 73 H 0.10 0.76 0.39 -0.55 8.24 8.94 3h5oA1 VAL 73 HA 0.03 0.10 1.01 -0.75 4.13 4.52 3h5oA1 VAL 73 HB -0.01 -0.01 -0.01 -0.04 2.12 2.05 3h5oA1 VAL 73 HG13 -0.07 -0.01 -0.34 -0.04 0.97 0.50 3h5oA1 VAL 73 HG23 -0.10 -0.02 -0.21 -0.04 0.95 0.59 3h5oA1 LEU 74 H -0.05 0.54 0.35 -0.55 8.37 8.66 3h5oA1 LEU 74 HA -0.17 0.24 0.93 -0.75 4.35 4.59 3h5oA1 LEU 74 HB2 -0.11 0.05 0.04 -0.04 1.64 1.58 3h5oA1 LEU 74 HB3 -0.10 0.01 0.17 -0.04 1.64 1.68 3h5oA1 LEU 74 HG -0.19 -0.09 -0.36 -0.04 1.64 0.95 3h5oA1 LEU 74 HD13 -0.66 0.01 -0.15 -0.04 0.93 0.09 3h5oA1 LEU 74 HD23 -0.09 -0.01 -0.13 -0.04 0.89 0.62 3h5oA1 VAL 75 H -0.19 0.76 0.35 -0.55 8.24 8.62 3h5oA1 VAL 75 HA -0.11 0.20 1.11 -0.75 4.13 4.58 3h5oA1 VAL 75 HB -0.11 -0.00 0.22 -0.04 2.12 2.19 3h5oA1 VAL 75 HG13 -0.08 -0.05 -0.14 -0.04 0.97 0.66 3h5oA1 VAL 75 HG23 -0.07 0.04 -0.15 -0.04 0.95 0.73 3h5oA1 LEU 76 H -0.13 0.87 0.37 -0.55 8.37 8.94 3h5oA1 LEU 76 HA -0.17 0.23 1.17 -0.75 4.35 4.84 3h5oA1 LEU 76 HB2 -0.10 0.02 0.23 -0.04 1.64 1.75 3h5oA1 LEU 76 HB3 -0.11 -0.09 0.04 -0.04 1.64 1.43 3h5oA1 LEU 76 HG -0.10 0.06 -0.22 -0.04 1.64 1.33 3h5oA1 LEU 76 HD13 0.08 -0.01 -0.08 -0.04 0.93 0.88 3h5oA1 LEU 76 HD23 -0.13 0.01 -0.05 -0.04 0.89 0.67 3h5oA1 ILE 77 H -0.21 0.71 0.42 -0.55 8.25 8.63 3h5oA1 ILE 77 HA -0.46 0.21 1.01 -0.75 4.18 4.18 3h5oA1 ILE 77 HB -0.54 -0.11 0.09 -0.04 1.89 1.29 3h5oA1 ILE 77 HG12 -0.17 0.18 0.02 -0.04 1.49 1.48 3h5oA1 ILE 77 HG13 -0.19 -0.19 -0.08 -0.04 1.21 0.70 3h5oA1 ILE 77 HG23 -0.27 0.02 -0.15 -0.04 0.93 0.49 3h5oA1 ILE 77 HD13 -0.04 0.03 -0.09 -0.04 0.88 0.74 3h5oA1 PRO 78 HA -0.40 -0.04 0.49 -0.51 4.44 3.97 3h5oA1 PRO 78 HB2 -1.95 0.03 0.03 -0.04 2.28 0.35 3h5oA1 PRO 78 HB3 -0.77 0.04 0.13 -0.04 2.02 1.38 3h5oA1 PRO 78 HG2 -0.39 0.03 0.07 -0.04 2.03 1.70 3h5oA1 PRO 78 HG3 -0.40 0.14 0.07 -0.04 2.03 1.81 3h5oA1 PRO 78 HD2 -1.44 0.09 0.20 -0.04 3.68 2.49 3h5oA1 PRO 78 HD3 -0.88 0.24 0.32 -0.04 3.65 3.29 3h5oA1 SER 79 H -0.25 0.28 -0.28 -0.55 8.46 7.66 3h5oA1 SER 79 HA -0.04 0.09 0.63 -0.75 4.49 4.41 3h5oA1 SER 79 HB2 0.17 0.25 -0.26 -0.04 3.95 4.07 3h5oA1 SER 79 HB3 0.29 -0.03 -0.16 -0.04 3.93 3.99 3h5oA1 LEU 80 H 0.06 0.06 0.21 -0.55 8.37 8.15 3h5oA1 LEU 80 HA 0.08 0.20 0.86 -0.75 4.35 4.74 3h5oA1 LEU 80 HB2 0.04 -0.01 0.12 -0.04 1.64 1.75 3h5oA1 LEU 80 HB3 0.04 0.09 -0.01 -0.04 1.64 1.72 3h5oA1 LEU 80 HG -0.03 -0.06 -0.19 -0.04 1.64 1.31 3h5oA1 LEU 80 HD13 0.01 0.04 -0.03 -0.04 0.93 0.90 3h5oA1 LEU 80 HD23 0.02 0.03 -0.01 -0.04 0.89 0.89 3h5oA1 ALA 81 H 0.09 -0.01 0.21 -0.55 8.40 8.13 3h5oA1 ALA 81 HA 0.06 0.18 0.31 -0.75 4.34 4.14 3h5oA1 ALA 81 HB3 0.08 0.04 0.12 -0.04 1.41 1.61 3h5oA1 ASN 82 H 0.12 -0.01 -0.17 -0.55 8.53 7.92 3h5oA1 ASN 82 HA 0.06 0.24 0.44 -0.75 4.76 4.74 3h5oA1 ASN 82 HB2 0.06 0.01 0.14 -0.04 2.88 3.06 3h5oA1 ASN 82 HB3 0.12 0.08 0.07 -0.04 2.79 3.02 3h5oA1 ASN 82 HD21 0.39 0.01 -0.06 -0.04 7.03 7.33 3h5oA1 ASN 82 HD22 0.23 0.07 0.00 -0.04 7.74 8.00 3h5oA1 THR 83 H 0.07 0.33 -0.71 -0.55 8.28 7.42 3h5oA1 THR 83 HA 0.05 0.13 0.29 -0.75 4.39 4.10 3h5oA1 THR 83 HB 0.02 -0.05 0.14 -0.04 4.32 4.39 3h5oA1 THR 83 HG23 0.03 0.05 -0.15 -0.04 1.22 1.11 3h5oA1 VAL 84 H -0.04 0.07 -0.73 -0.55 8.24 7.00 3h5oA1 VAL 84 HA -0.15 0.09 0.32 -0.75 4.13 3.63 3h5oA1 VAL 84 HB -0.65 -0.06 0.01 -0.04 2.12 1.38 3h5oA1 VAL 84 HG13 -0.68 0.01 -0.07 -0.04 0.97 0.19 3h5oA1 VAL 84 HG23 -0.07 0.03 0.03 -0.04 0.95 0.90 3h5oA1 PHE 85 H 0.05 0.07 -0.36 -0.55 8.34 7.55 3h5oA1 PHE 85 HA 0.03 0.19 0.66 -0.75 4.62 4.75 3h5oA1 PHE 85 HB2 -0.01 0.14 0.05 -0.04 3.15 3.29 3h5oA1 PHE 85 HB3 -0.00 0.05 0.12 -0.04 3.06 3.19 3h5oA1 PHE 85 HD2 0.02 0.07 -0.01 -0.04 7.28 7.32 3h5oA1 PHE 85 HE2 0.04 0.02 -0.02 -0.04 7.38 7.38 3h5oA1 PHE 85 HZ 0.08 0.00 -0.00 -0.04 7.32 7.37 3h5oA1 LEU 86 H 0.06 0.32 -0.24 -0.55 8.37 7.96 3h5oA1 LEU 86 HA 0.07 0.09 0.52 -0.75 4.35 4.27 3h5oA1 LEU 86 HB2 0.03 0.07 0.12 -0.04 1.64 1.82 3h5oA1 LEU 86 HB3 0.03 0.05 0.06 -0.04 1.64 1.75 3h5oA1 LEU 86 HG 0.05 -0.12 0.10 -0.04 1.64 1.63 3h5oA1 LEU 86 HD13 0.03 0.04 0.07 -0.04 0.93 1.02 3h5oA1 LEU 86 HD23 0.06 0.01 0.01 -0.04 0.89 0.93 3h5oA1 GLU 87 H 0.03 0.24 -0.12 -0.55 8.60 8.20 3h5oA1 GLU 87 HA 0.03 0.11 0.44 -0.75 4.29 4.11 3h5oA1 GLU 87 HB2 0.01 0.07 0.06 -0.04 2.09 2.18 3h5oA1 GLU 87 HB3 0.02 -0.11 -0.11 -0.04 1.99 1.75 3h5oA1 GLU 87 HG2 0.01 0.00 0.07 -0.04 2.34 2.38 3h5oA1 GLU 87 HG3 -0.00 0.06 0.07 -0.04 2.34 2.43 3h5oA1 THR 88 H 0.09 0.08 -0.55 -0.55 8.28 7.36 3h5oA1 THR 88 HA 0.08 0.13 0.42 -0.75 4.39 4.25 3h5oA1 THR 88 HB 0.20 0.13 0.14 -0.04 4.32 4.75 3h5oA1 THR 88 HG23 0.11 -0.00 -0.05 -0.04 1.22 1.24 3h5oA1 LEU 89 H 0.08 0.48 0.00 -0.55 8.37 8.38 3h5oA1 LEU 89 HA 0.02 0.07 0.45 -0.75 4.35 4.14 3h5oA1 LEU 89 HB2 0.04 0.06 0.16 -0.04 1.64 1.85 3h5oA1 LEU 89 HB3 0.02 0.02 0.03 -0.04 1.64 1.67 3h5oA1 LEU 89 HG 0.06 0.13 0.04 -0.04 1.64 1.83 3h5oA1 LEU 89 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.86 3h5oA1 LEU 89 HD23 -0.02 0.00 -0.04 -0.04 0.89 0.79 3h5oA1 THR 90 H 0.04 0.45 -0.25 -0.55 8.28 7.97 3h5oA1 THR 90 HA 0.02 0.04 0.32 -0.75 4.39 4.02 3h5oA1 THR 90 HB 0.03 0.08 0.13 -0.04 4.32 4.51 3h5oA1 THR 90 HG23 0.02 -0.01 -0.04 -0.04 1.22 1.15 3h5oA1 GLY 91 H 0.04 0.37 -0.19 -0.55 8.43 8.10 3h5oA1 GLY 91 HA2 0.03 0.03 0.49 -0.51 4.01 4.05 3h5oA1 GLY 91 HA3 0.04 0.09 0.36 -0.51 4.01 3.99 3h5oA1 ILE 92 H 0.03 0.50 -0.11 -0.55 8.25 8.12 3h5oA1 ILE 92 HA 0.01 0.11 0.33 -0.75 4.18 3.87 3h5oA1 ILE 92 HB 0.00 0.07 0.16 -0.04 1.89 2.08 3h5oA1 ILE 92 HG12 0.01 0.09 0.09 -0.04 1.49 1.64 3h5oA1 ILE 92 HG13 0.03 0.11 0.16 -0.04 1.21 1.46 3h5oA1 ILE 92 HG23 -0.02 -0.00 -0.14 -0.04 0.93 0.72 3h5oA1 ILE 92 HD13 -0.01 -0.03 -0.06 -0.04 0.88 0.74 3h5oA1 GLU 93 H 0.01 0.60 -0.06 -0.55 8.60 8.61 3h5oA1 GLU 93 HA 0.02 0.02 0.36 -0.75 4.29 3.93 3h5oA1 GLU 93 HB2 0.01 0.14 0.12 -0.04 2.09 2.33 3h5oA1 GLU 93 HB3 0.02 0.06 0.01 -0.04 1.99 2.03 3h5oA1 GLU 93 HG2 0.02 -0.02 -0.03 -0.04 2.34 2.27 3h5oA1 GLU 93 HG3 0.02 0.02 0.04 -0.04 2.34 2.38 3h5oA1 THR 94 H 0.02 0.41 -0.36 -0.55 8.28 7.80 3h5oA1 THR 94 HA 0.01 -0.02 0.40 -0.75 4.39 4.04 3h5oA1 THR 94 HB 0.01 0.24 0.17 -0.04 4.32 4.70 3h5oA1 THR 94 HG23 0.01 -0.02 -0.13 -0.04 1.22 1.03 3h5oA1 VAL 95 H 0.01 0.45 -0.24 -0.55 8.24 7.90 3h5oA1 VAL 95 HA -0.00 0.07 0.65 -0.75 4.13 4.09 3h5oA1 VAL 95 HB -0.02 0.12 0.18 -0.04 2.12 2.36 3h5oA1 VAL 95 HG13 -0.04 -0.03 -0.20 -0.04 0.97 0.66 3h5oA1 VAL 95 HG23 -0.01 0.04 0.08 -0.04 0.95 1.01 3h5oA1 LEU 96 H 0.00 0.60 0.08 -0.55 8.37 8.51 3h5oA1 LEU 96 HA 0.02 0.06 0.39 -0.75 4.35 4.06 3h5oA1 LEU 96 HB2 0.02 -0.02 -0.02 -0.04 1.64 1.57 3h5oA1 LEU 96 HB3 0.07 0.15 -0.14 -0.04 1.64 1.68 3h5oA1 LEU 96 HG -0.00 0.02 -0.10 -0.04 1.64 1.52 3h5oA1 LEU 96 HD13 -0.10 0.01 -0.14 -0.04 0.93 0.66 3h5oA1 LEU 96 HD23 -0.01 -0.01 -0.19 -0.04 0.89 0.64 3h5oA1 ASP 97 H 0.03 0.81 0.02 -0.55 8.40 8.72 3h5oA1 ASP 97 HA 0.05 0.13 0.53 -0.75 4.63 4.57 3h5oA1 ASP 97 HB2 0.02 0.11 0.11 -0.04 2.71 2.91 3h5oA1 ASP 97 HB3 0.02 -0.06 -0.01 -0.04 2.70 2.61 3h5oA1 ALA 98 H 0.03 0.29 -0.33 -0.55 8.40 7.84 3h5oA1 ALA 98 HA 0.02 0.01 0.42 -0.75 4.34 4.04 3h5oA1 ALA 98 HB3 0.01 0.02 0.14 -0.04 1.41 1.54 3h5oA1 ALA 99 H 0.07 0.18 -0.70 -0.55 8.40 7.41 3h5oA1 ALA 99 HA 0.08 0.14 0.87 -0.75 4.34 4.67 3h5oA1 ALA 99 HB3 0.12 -0.02 0.05 -0.04 1.41 1.52 3h5oA1 GLY 100 H 0.08 0.24 -0.16 -0.55 8.43 8.05 3h5oA1 GLY 100 HA2 0.02 -0.02 0.33 -0.51 4.01 3.83 3h5oA1 GLY 100 HA3 -0.00 0.01 0.36 -0.51 4.01 3.87 3h5oA1 TYR 101 H 0.29 0.38 -0.05 -0.55 8.29 8.35 3h5oA1 TYR 101 HA 0.00 0.37 0.88 -0.75 4.56 5.06 3h5oA1 TYR 101 HB2 -0.00 -0.15 0.03 -0.04 3.06 2.89 3h5oA1 TYR 101 HB3 -0.00 -0.01 -0.08 -0.04 2.98 2.85 3h5oA1 TYR 101 HD2 -0.00 -0.05 -0.44 -0.04 7.15 6.61 3h5oA1 TYR 101 HE2 -0.00 -0.00 -0.07 -0.04 6.85 6.74 3h5oA1 GLN 102 H 0.08 1.10 0.53 -0.55 8.47 9.63 3h5oA1 GLN 102 HA 0.05 0.11 0.67 -0.75 4.36 4.43 3h5oA1 GLN 102 HB2 0.04 0.06 0.09 -0.04 2.15 2.30 3h5oA1 GLN 102 HB3 0.05 -0.03 0.09 -0.04 2.02 2.08 3h5oA1 GLN 102 HG2 0.01 0.08 -0.11 -0.04 2.40 2.35 3h5oA1 GLN 102 HG3 0.02 -0.01 -0.02 -0.04 2.39 2.34 3h5oA1 GLN 102 HE21 0.02 -0.08 0.00 -0.04 6.97 6.87 3h5oA1 GLN 102 HE22 0.01 0.05 -0.04 -0.04 7.69 7.68 3h5oA1 LEU 104 HA -0.04 -0.12 0.31 -0.75 4.35 3.74 3h5oA1 LEU 104 HB2 -0.25 -0.07 0.07 -0.04 1.64 1.35 3h5oA1 LEU 104 HB3 -0.10 -0.05 -0.01 -0.04 1.64 1.44 3h5oA1 LEU 104 HG 0.01 0.12 -0.43 -0.04 1.64 1.30 3h5oA1 LEU 104 HD13 0.10 0.01 -0.14 -0.04 0.93 0.87 3h5oA1 LEU 104 HD23 0.05 -0.02 -0.06 -0.04 0.89 0.82 3h5oA1 ILE 105 H -0.09 0.12 0.15 -0.55 8.25 7.87 3h5oA1 ILE 105 HA -0.18 0.34 1.19 -0.75 4.18 4.78 3h5oA1 ILE 105 HB -0.04 -0.03 0.15 -0.04 1.89 1.92 3h5oA1 ILE 105 HG12 -0.06 0.00 -0.03 -0.04 1.49 1.36 3h5oA1 ILE 105 HG13 -0.06 0.08 -0.28 -0.04 1.21 0.92 3h5oA1 ILE 105 HG23 -0.07 -0.04 -0.22 -0.04 0.93 0.56 3h5oA1 ILE 105 HD13 -0.01 -0.02 -0.02 -0.04 0.88 0.78 3h5oA1 GLY 106 H -0.24 0.76 0.35 -0.55 8.43 8.75 3h5oA1 GLY 106 HA2 -0.08 0.14 0.92 -0.51 4.01 4.48 3h5oA1 GLY 106 HA3 -0.19 0.04 0.32 -0.51 4.01 3.67 3h5oA1 ASN 107 H -0.08 0.25 0.07 -0.55 8.53 8.22 3h5oA1 ASN 107 HA -0.22 0.31 0.93 -0.75 4.76 5.02 3h5oA1 ASN 107 HB2 -0.14 0.04 -0.05 -0.04 2.88 2.69 3h5oA1 ASN 107 HB3 -0.20 0.07 0.16 -0.04 2.79 2.77 3h5oA1 ASN 107 HD21 -0.08 -0.21 0.03 -0.04 7.03 6.73 3h5oA1 ASN 107 HD22 -0.07 0.12 -0.01 -0.04 7.74 7.74 3h5oA1 SER 108 H -0.23 0.56 0.20 -0.55 8.46 8.45 3h5oA1 SER 108 HA -0.06 0.18 0.29 -0.75 4.49 4.15 3h5oA1 SER 108 HB2 -0.04 0.10 0.08 -0.04 3.95 4.05 3h5oA1 SER 108 HB3 -0.09 0.08 -0.06 -0.04 3.93 3.83 3h5oA1 HIS 109 H -0.41 0.05 -0.35 -0.55 8.41 7.16 3h5oA1 HIS 109 HA 0.04 0.11 0.41 -0.75 4.63 4.43 3h5oA1 HIS 109 HB2 0.04 0.10 0.14 -0.04 3.26 3.51 3h5oA1 HIS 109 HB3 0.07 -0.00 0.21 -0.04 3.20 3.44 3h5oA1 HIS 109 HD2 0.05 -0.07 0.06 -0.04 6.97 6.96 3h5oA1 HIS 109 HE1 0.02 0.03 0.01 -0.04 7.75 7.77 3h5oA1 TYR 110 H -0.23 0.00 -0.06 -0.55 8.29 7.46 3h5oA1 TYR 110 HA 0.01 -0.06 0.27 -0.75 4.56 4.02 3h5oA1 TYR 110 HB2 0.05 0.20 -0.16 -0.04 3.06 3.12 3h5oA1 TYR 110 HB3 0.03 -0.00 0.23 -0.04 2.98 3.20 3h5oA1 TYR 110 HD2 0.05 0.02 -0.03 -0.04 7.15 7.15 3h5oA1 TYR 110 HE2 0.12 -0.06 -0.03 -0.04 6.85 6.84 3h5oA1 ASP 111 H 0.06 0.40 -0.48 -0.55 8.40 7.83 3h5oA1 ASP 111 HA 0.07 0.16 0.94 -0.75 4.63 5.04 3h5oA1 ASP 111 HB2 0.10 0.21 0.01 -0.04 2.71 2.99 3h5oA1 ASP 111 HB3 0.09 0.10 0.19 -0.04 2.70 3.04 3h5oA1 ALA 112 H 0.03 0.26 0.16 -0.55 8.40 8.30 3h5oA1 ALA 112 HA -0.01 0.14 0.50 -0.75 4.34 4.21 3h5oA1 ALA 112 HB3 0.00 0.01 0.07 -0.04 1.41 1.46 3h5oA1 GLY 113 H 0.04 0.12 -0.05 -0.55 8.43 7.99 3h5oA1 GLY 113 HA2 0.05 0.09 0.50 -0.51 4.01 4.15 3h5oA1 GLY 113 HA3 0.04 0.12 0.30 -0.51 4.01 3.96 3h5oA1 GLN 114 H 0.06 0.13 -0.17 -0.55 8.47 7.93 3h5oA1 GLN 114 HA 0.06 0.08 0.47 -0.75 4.36 4.22 3h5oA1 GLN 114 HB2 0.09 0.15 0.04 -0.04 2.15 2.39 3h5oA1 GLN 114 HB3 0.10 0.04 0.04 -0.04 2.02 2.16 3h5oA1 GLN 114 HG2 0.07 -0.01 -0.00 -0.04 2.40 2.41 3h5oA1 GLN 114 HG3 0.07 -0.10 0.07 -0.04 2.39 2.39 3h5oA1 GLN 114 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 3h5oA1 GLN 114 HE22 0.07 -0.06 0.03 -0.04 7.69 7.69 3h5oA1 GLU 115 H 0.03 0.33 -0.30 -0.55 8.60 8.12 3h5oA1 GLU 115 HA 0.02 0.04 0.39 -0.75 4.29 3.98 3h5oA1 GLU 115 HB2 -0.05 0.03 0.10 -0.04 2.09 2.14 3h5oA1 GLU 115 HB3 -0.05 0.04 0.17 -0.04 1.99 2.12 3h5oA1 GLU 115 HG2 -0.07 0.02 -0.20 -0.04 2.34 2.05 3h5oA1 GLU 115 HG3 -0.07 -0.01 -0.01 -0.04 2.34 2.20 3h5oA1 LEU 116 H 0.10 0.46 -0.20 -0.55 8.37 8.18 3h5oA1 LEU 116 HA 0.30 0.03 0.42 -0.75 4.35 4.34 3h5oA1 LEU 116 HB2 0.12 0.12 0.25 -0.04 1.64 2.08 3h5oA1 LEU 116 HB3 0.09 0.07 0.10 -0.04 1.64 1.86 3h5oA1 LEU 116 HG 0.20 -0.10 -0.01 -0.04 1.64 1.68 3h5oA1 LEU 116 HD13 0.07 -0.00 -0.03 -0.04 0.93 0.93 3h5oA1 LEU 116 HD23 0.13 0.00 -0.06 -0.04 0.89 0.92 3h5oA1 GLN 117 H 0.08 0.49 -0.03 -0.55 8.47 8.47 3h5oA1 GLN 117 HA 0.05 -0.00 0.31 -0.75 4.36 3.96 3h5oA1 GLN 117 HB2 0.06 0.07 0.06 -0.04 2.15 2.30 3h5oA1 GLN 117 HB3 0.04 -0.01 0.07 -0.04 2.02 2.08 3h5oA1 GLN 117 HG2 0.04 -0.03 0.04 -0.04 2.40 2.41 3h5oA1 GLN 117 HG3 0.05 0.34 0.12 -0.04 2.39 2.86 3h5oA1 GLN 117 HE21 0.03 -0.00 -0.02 -0.04 6.97 6.94 3h5oA1 GLN 117 HE22 0.03 0.01 0.00 -0.04 7.69 7.70 3h5oA1 LEU 118 H 0.09 0.38 -0.67 -0.55 8.37 7.63 3h5oA1 LEU 118 HA 0.14 0.04 0.52 -0.75 4.35 4.30 3h5oA1 LEU 118 HB2 0.07 0.17 0.10 -0.04 1.64 1.94 3h5oA1 LEU 118 HB3 0.10 -0.04 -0.08 -0.04 1.64 1.58 3h5oA1 LEU 118 HG 0.08 0.08 -0.06 -0.04 1.64 1.70 3h5oA1 LEU 118 HD13 -0.01 -0.03 -0.34 -0.04 0.93 0.51 3h5oA1 LEU 118 HD23 0.17 -0.00 -0.01 -0.04 0.89 1.01 3h5oA1 LEU 119 H 0.10 0.44 -0.00 -0.55 8.37 8.36 3h5oA1 LEU 119 HA 0.01 0.07 0.44 -0.75 4.35 4.12 3h5oA1 LEU 119 HB2 0.02 -0.01 0.08 -0.04 1.64 1.69 3h5oA1 LEU 119 HB3 -0.06 0.01 0.16 -0.04 1.64 1.71 3h5oA1 LEU 119 HG -0.22 0.02 -0.24 -0.04 1.64 1.16 3h5oA1 LEU 119 HD13 -0.18 0.01 -0.08 -0.04 0.93 0.64 3h5oA1 LEU 119 HD23 -0.80 -0.03 -0.08 -0.04 0.89 -0.06 3h5oA1 ARG 120 H 0.01 0.51 -0.06 -0.55 8.46 8.37 3h5oA1 ARG 120 HA -0.06 0.05 0.33 -0.75 4.34 3.91 3h5oA1 ARG 120 HB2 0.02 0.02 0.09 -0.04 1.90 1.99 3h5oA1 ARG 120 HB3 -0.00 -0.00 -0.03 -0.04 1.80 1.73 3h5oA1 ARG 120 HG2 -0.03 -0.00 -0.02 -0.04 1.67 1.58 3h5oA1 ARG 120 HG3 0.01 0.03 -0.09 -0.04 1.67 1.59 3h5oA1 ARG 120 HD2 0.02 -0.00 -0.04 -0.04 3.22 3.15 3h5oA1 ARG 120 HD3 0.01 0.02 -0.03 -0.04 3.22 3.18 3h5oA1 ALA 121 H 0.03 0.52 -0.17 -0.55 8.40 8.23 3h5oA1 ALA 121 HA -0.01 -0.02 0.33 -0.75 4.34 3.88 3h5oA1 ALA 121 HB3 -0.03 -0.01 0.12 -0.04 1.41 1.46 3h5oA1 TYR 122 H 0.15 0.59 -0.32 -0.55 8.29 8.16 3h5oA1 TYR 122 HA 0.05 0.01 0.36 -0.75 4.56 4.23 3h5oA1 TYR 122 HB2 -0.04 0.27 0.13 -0.04 3.06 3.38 3h5oA1 TYR 122 HB3 -0.04 -0.02 0.02 -0.04 2.98 2.89 3h5oA1 TYR 122 HD2 -0.14 0.08 0.00 -0.04 7.15 7.05 3h5oA1 TYR 122 HE2 -0.20 -0.04 -0.04 -0.04 6.85 6.53 3h5oA1 LEU 123 H 0.03 0.48 -0.53 -0.55 8.37 7.81 3h5oA1 LEU 123 HA -0.00 0.06 0.49 -0.75 4.35 4.14 3h5oA1 LEU 123 HB2 -0.04 0.43 0.23 -0.04 1.64 2.22 3h5oA1 LEU 123 HB3 -0.03 -0.08 -0.02 -0.04 1.64 1.47 3h5oA1 LEU 123 HG -0.32 -0.03 0.02 -0.04 1.64 1.27 3h5oA1 LEU 123 HD13 -0.18 0.09 -0.04 -0.04 0.93 0.75 3h5oA1 LEU 123 HD23 -0.21 -0.05 0.01 -0.04 0.89 0.60 3h5oA1 GLN 124 H 0.03 0.34 -0.14 -0.55 8.47 8.16 3h5oA1 GLN 124 HA -0.01 0.03 0.27 -0.75 4.36 3.90 3h5oA1 GLN 124 HB2 -0.06 -0.05 0.14 -0.04 2.15 2.14 3h5oA1 GLN 124 HB3 -0.02 -0.00 0.13 -0.04 2.02 2.09 3h5oA1 GLN 124 HG2 -0.01 0.13 0.02 -0.04 2.40 2.50 3h5oA1 GLN 124 HG3 -0.19 0.07 -0.43 -0.04 2.39 1.80 3h5oA1 GLN 124 HE21 -0.09 -0.06 -0.01 -0.04 6.97 6.77 3h5oA1 GLN 124 HE22 -0.05 0.01 -0.04 -0.04 7.69 7.57 3h5oA1 HIS 125 H 0.18 0.38 -0.97 -0.55 8.41 7.45 3h5oA1 HIS 125 HA 0.01 0.11 0.81 -0.75 4.63 4.81 3h5oA1 HIS 125 HB2 0.13 0.22 0.03 -0.04 3.26 3.60 3h5oA1 HIS 125 HB3 0.09 -0.03 0.02 -0.04 3.20 3.24 3h5oA1 HIS 125 HD2 0.04 -0.00 -0.01 -0.04 6.97 6.95 3h5oA1 HIS 125 HE1 -0.19 -0.05 -0.07 -0.04 7.75 7.39 3h5oA1 ARG 126 H 0.07 0.63 0.03 -0.55 8.46 8.64 3h5oA1 ARG 126 HA 0.05 0.05 0.36 -0.75 4.34 4.05 3h5oA1 ARG 126 HB2 0.03 0.09 -0.04 -0.04 1.90 1.93 3h5oA1 ARG 126 HB3 0.03 -0.03 0.09 -0.04 1.80 1.85 3h5oA1 ARG 126 HG2 0.01 -0.03 -0.05 -0.04 1.67 1.57 3h5oA1 ARG 126 HG3 0.00 0.01 -0.40 -0.04 1.67 1.24 3h5oA1 ARG 126 HD2 -0.02 -0.03 -0.07 -0.04 3.22 3.05 3h5oA1 ARG 126 HD3 -0.01 0.02 -0.13 -0.04 3.22 3.06 3h5oA1 PRO 127 HA 0.07 0.11 0.51 -0.51 4.44 4.62 3h5oA1 PRO 127 HB2 0.01 0.02 -0.03 -0.04 2.28 2.24 3h5oA1 PRO 127 HB3 0.04 -0.03 -0.07 -0.04 2.02 1.92 3h5oA1 PRO 127 HG2 0.01 0.02 0.03 -0.04 2.03 2.05 3h5oA1 PRO 127 HG3 0.03 -0.02 -0.07 -0.04 2.03 1.93 3h5oA1 PRO 127 HD2 0.06 0.08 0.23 -0.04 3.68 4.02 3h5oA1 PRO 127 HD3 0.14 0.12 -0.17 -0.04 3.65 3.69 3h5oA1 ASP 128 H 0.10 0.72 0.45 -0.55 8.40 9.12 3h5oA1 ASP 128 HA 0.06 0.11 0.61 -0.75 4.63 4.66 3h5oA1 ASP 128 HB2 0.22 -0.01 0.12 -0.04 2.71 3.00 3h5oA1 ASP 128 HB3 0.12 -0.04 0.16 -0.04 2.70 2.90 3h5oA1 GLY 129 H 0.02 0.17 0.13 -0.55 8.43 8.20 3h5oA1 GLY 129 HA2 -0.03 0.26 0.62 -0.51 4.01 4.35 3h5oA1 GLY 129 HA3 -0.04 -0.03 0.26 -0.51 4.01 3.69 3h5oA1 VAL 130 H -0.08 0.66 0.31 -0.55 8.24 8.58 3h5oA1 VAL 130 HA -0.09 0.28 1.18 -0.75 4.13 4.75 3h5oA1 VAL 130 HB -0.13 -0.04 0.02 -0.04 2.12 1.92 3h5oA1 VAL 130 HG13 -0.11 -0.03 -0.17 -0.04 0.97 0.62 3h5oA1 VAL 130 HG23 -0.09 0.02 -0.25 -0.04 0.95 0.59 3h5oA1 LEU 131 H -0.10 0.81 0.39 -0.55 8.37 8.92 3h5oA1 LEU 131 HA -0.12 0.28 1.09 -0.75 4.35 4.85 3h5oA1 LEU 131 HB2 -0.08 -0.07 0.22 -0.04 1.64 1.67 3h5oA1 LEU 131 HB3 -0.06 -0.03 0.04 -0.04 1.64 1.55 3h5oA1 LEU 131 HG -0.08 0.02 -0.19 -0.04 1.64 1.35 3h5oA1 LEU 131 HD13 -0.05 -0.01 -0.10 -0.04 0.93 0.73 3h5oA1 LEU 131 HD23 -0.05 0.00 -0.12 -0.04 0.89 0.68 3h5oA1 ILE 132 H -0.19 0.72 0.36 -0.55 8.25 8.59 3h5oA1 ILE 132 HA -0.11 0.08 0.94 -0.75 4.18 4.34 3h5oA1 ILE 132 HB -0.47 0.01 0.00 -0.04 1.89 1.39 3h5oA1 ILE 132 HG12 -0.24 0.00 -0.41 -0.04 1.49 0.80 3h5oA1 ILE 132 HG13 -0.30 0.01 -0.16 -0.04 1.21 0.72 3h5oA1 ILE 132 HG23 -0.15 0.00 -0.20 -0.04 0.93 0.54 3h5oA1 ILE 132 HD13 0.03 -0.00 -0.15 -0.04 0.88 0.71 3h5oA1 THR 133 H -0.08 0.32 0.29 -0.55 8.28 8.26 3h5oA1 THR 133 HA 0.02 0.09 0.86 -0.75 4.39 4.60 3h5oA1 THR 133 HB -0.22 -0.08 0.23 -0.04 4.32 4.21 3h5oA1 THR 133 HG23 -0.17 -0.04 -0.01 -0.04 1.22 0.96 3h5oA1 GLY 134 H 0.10 0.17 0.23 -0.55 8.43 8.39 3h5oA1 GLY 134 HA2 0.02 -0.01 0.40 -0.51 4.01 3.92 3h5oA1 GLY 134 HA3 -0.01 0.03 0.43 -0.51 4.01 3.95 3h5oA1 LEU 135 H -0.12 -0.01 0.15 -0.55 8.37 7.84 3h5oA1 LEU 135 HA -0.14 0.28 0.66 -0.75 4.35 4.39 3h5oA1 LEU 135 HB2 -0.12 -0.04 -0.01 -0.04 1.64 1.42 3h5oA1 LEU 135 HB3 -0.17 0.03 -0.01 -0.04 1.64 1.45 3h5oA1 LEU 135 HG -0.06 -0.08 -0.29 -0.04 1.64 1.18 3h5oA1 LEU 135 HD13 -0.07 -0.04 -0.37 -0.04 0.93 0.41 3h5oA1 LEU 135 HD23 -0.21 0.04 -0.26 -0.04 0.89 0.42 3h5oA1 SER 136 H -0.31 -0.08 0.06 -0.55 8.46 7.57 3h5oA1 SER 136 HA -0.23 0.16 0.70 -0.75 4.49 4.37 3h5oA1 SER 136 HB2 -0.13 0.01 0.08 -0.04 3.95 3.86 3h5oA1 SER 136 HB3 -0.18 -0.09 0.16 -0.04 3.93 3.78 3h5oA1 HIS 137 H -0.11 0.30 0.18 -0.55 8.41 8.23 3h5oA1 HIS 137 HA -0.19 0.07 0.74 -0.75 4.63 4.50 3h5oA1 HIS 137 HB2 -0.08 0.05 -0.09 -0.04 3.26 3.09 3h5oA1 HIS 137 HB3 -0.74 -0.08 0.02 -0.04 3.20 2.36 3h5oA1 HIS 137 HD2 0.09 0.05 -0.26 -0.04 6.97 6.80 3h5oA1 HIS 137 HE1 -0.09 0.23 -0.20 -0.04 7.75 7.65 3h5oA1 ALA 138 H -0.03 0.11 0.12 -0.55 8.40 8.05 3h5oA1 ALA 138 HA 0.04 0.05 0.33 -0.75 4.34 4.01 3h5oA1 ALA 138 HB3 0.09 -0.00 0.04 -0.04 1.41 1.50 3h5oA1 GLU 139 H 0.06 0.09 0.16 -0.55 8.60 8.37 3h5oA1 GLU 139 HA 0.07 0.12 0.35 -0.75 4.29 4.08 3h5oA1 GLU 139 HB2 0.04 0.02 0.15 -0.04 2.09 2.26 3h5oA1 GLU 139 HB3 0.05 -0.04 0.20 -0.04 1.99 2.17 3h5oA1 GLU 139 HG2 0.04 0.01 0.01 -0.04 2.34 2.35 3h5oA1 GLU 139 HG3 0.05 0.02 -0.10 -0.04 2.34 2.27 3h5oA1 PRO 140 HA 0.06 0.10 0.32 -0.51 4.44 4.41 3h5oA1 PRO 140 HB2 0.05 0.05 -0.01 -0.04 2.28 2.33 3h5oA1 PRO 140 HB3 0.05 0.06 0.08 -0.04 2.02 2.16 3h5oA1 PRO 140 HG2 0.10 0.03 -0.08 -0.04 2.03 2.03 3h5oA1 PRO 140 HG3 0.06 0.07 0.01 -0.04 2.03 2.13 3h5oA1 PRO 140 HD2 0.09 -0.04 -0.01 -0.04 3.68 3.67 3h5oA1 PRO 140 HD3 0.06 0.14 0.13 -0.04 3.65 3.93 3h5oA1 PHE 141 H 0.24 0.32 -0.73 -0.55 8.34 7.62 3h5oA1 PHE 141 HA 0.01 0.01 0.20 -0.75 4.62 4.09 3h5oA1 PHE 141 HB2 0.05 -0.12 -0.00 -0.04 3.15 3.04 3h5oA1 PHE 141 HB3 0.07 0.10 -0.02 -0.04 3.06 3.17 3h5oA1 PHE 141 HD2 -0.03 -0.03 -0.18 -0.04 7.28 7.01 3h5oA1 PHE 141 HE2 -0.20 0.07 -0.17 -0.04 7.38 7.04 3h5oA1 PHE 141 HZ -0.22 0.04 -0.11 -0.04 7.32 6.99 3h5oA1 GLU 142 H 0.23 0.28 -0.12 -0.55 8.60 8.44 3h5oA1 GLU 142 HA 0.11 0.08 0.35 -0.75 4.29 4.07 3h5oA1 GLU 142 HB2 0.18 0.02 0.08 -0.04 2.09 2.33 3h5oA1 GLU 142 HB3 0.10 0.02 0.01 -0.04 1.99 2.07 3h5oA1 GLU 142 HG2 0.08 0.01 -0.03 -0.04 2.34 2.36 3h5oA1 GLU 142 HG3 0.16 0.02 0.03 -0.04 2.34 2.51 3h5oA1 ARG 143 H 0.05 0.18 -0.33 -0.55 8.46 7.81 3h5oA1 ARG 143 HA 0.03 0.04 0.41 -0.75 4.34 4.06 3h5oA1 ARG 143 HB2 0.03 0.19 0.19 -0.04 1.90 2.27 3h5oA1 ARG 143 HB3 0.03 -0.01 -0.02 -0.04 1.80 1.76 3h5oA1 ARG 143 HG2 0.03 0.01 0.02 -0.04 1.67 1.69 3h5oA1 ARG 143 HG3 0.04 -0.03 0.01 -0.04 1.67 1.64 3h5oA1 ARG 143 HD2 0.04 -0.04 0.06 -0.04 3.22 3.23 3h5oA1 ARG 143 HD3 0.03 -0.00 -0.01 -0.04 3.22 3.20 3h5oA1 ILE 144 H -0.04 0.43 -0.05 -0.55 8.25 8.04 3h5oA1 ILE 144 HA 0.06 0.02 0.37 -0.75 4.18 3.87 3h5oA1 ILE 144 HB -0.23 0.11 0.07 -0.04 1.89 1.80 3h5oA1 ILE 144 HG12 -0.01 0.01 -0.01 -0.04 1.49 1.43 3h5oA1 ILE 144 HG13 -0.02 -0.00 0.01 -0.04 1.21 1.16 3h5oA1 ILE 144 HG23 -0.24 0.01 -0.21 -0.04 0.93 0.45 3h5oA1 ILE 144 HD13 -0.06 -0.03 -0.09 -0.04 0.88 0.67 3h5oA1 LEU 145 H -0.16 0.34 -0.25 -0.55 8.37 7.75 3h5oA1 LEU 145 HA -0.11 0.06 0.32 -0.75 4.35 3.87 3h5oA1 LEU 145 HB2 -0.07 0.07 0.12 -0.04 1.64 1.72 3h5oA1 LEU 145 HB3 -0.05 0.11 -0.04 -0.04 1.64 1.62 3h5oA1 LEU 145 HG -0.51 0.02 -0.03 -0.04 1.64 1.08 3h5oA1 LEU 145 HD13 -0.05 -0.02 -0.10 -0.04 0.93 0.72 3h5oA1 LEU 145 HD23 -0.22 0.02 -0.10 -0.04 0.89 0.55 3h5oA1 SER 146 H 0.00 0.39 -0.15 -0.55 8.46 8.16 3h5oA1 SER 146 HA 0.02 0.10 0.52 -0.75 4.49 4.37 3h5oA1 SER 146 HB2 0.02 -0.03 0.05 -0.04 3.95 3.95 3h5oA1 SER 146 HB3 0.03 0.01 0.10 -0.04 3.93 4.02 3h5oA1 GLN 147 H 0.04 0.71 0.06 -0.55 8.47 8.74 3h5oA1 GLN 147 HA -0.02 -0.01 0.42 -0.75 4.36 4.00 3h5oA1 GLN 147 HB2 0.11 0.05 0.12 -0.04 2.15 2.39 3h5oA1 GLN 147 HB3 -0.05 -0.04 0.02 -0.04 2.02 1.91 3h5oA1 GLN 147 HG2 -0.01 -0.04 0.05 -0.04 2.40 2.36 3h5oA1 GLN 147 HG3 0.02 0.07 0.06 -0.04 2.39 2.49 3h5oA1 GLN 147 HE21 0.02 -0.05 -0.05 -0.04 6.97 6.85 3h5oA1 GLN 147 HE22 0.02 -0.02 -0.04 -0.04 7.69 7.61 3h5oA1 HIS 148 H 0.17 0.38 -0.47 -0.55 8.41 7.94 3h5oA1 HIS 148 HA -0.02 0.13 0.81 -0.75 4.63 4.80 3h5oA1 HIS 148 HB2 -0.04 0.08 0.05 -0.04 3.26 3.31 3h5oA1 HIS 148 HB3 -0.02 0.02 0.13 -0.04 3.20 3.28 3h5oA1 HIS 148 HD2 -0.04 0.06 -0.02 -0.04 6.97 6.93 3h5oA1 HIS 148 HE1 -0.01 -0.05 -0.03 -0.04 7.75 7.62 3h5oA1 ALA 149 H 0.03 0.42 -0.45 -0.55 8.40 7.86 3h5oA1 ALA 149 HA 0.02 -0.03 0.36 -0.75 4.34 3.93 3h5oA1 ALA 149 HB3 0.01 -0.00 0.01 -0.04 1.41 1.38 3h5oA1 LEU 150 H 0.02 0.46 -0.19 -0.55 8.37 8.12 3h5oA1 LEU 150 HA 0.01 0.25 0.63 -0.75 4.35 4.48 3h5oA1 LEU 150 HB2 -0.04 -0.09 0.09 -0.04 1.64 1.56 3h5oA1 LEU 150 HB3 -0.05 -0.04 -0.12 -0.04 1.64 1.39 3h5oA1 LEU 150 HG 0.03 0.12 -0.10 -0.04 1.64 1.65 3h5oA1 LEU 150 HD13 -0.10 -0.05 -0.09 -0.04 0.93 0.65 3h5oA1 LEU 150 HD23 -0.00 0.03 -0.14 -0.04 0.89 0.74 3h5oA1 PRO 151 HA -0.01 -0.00 0.54 -0.51 4.44 4.46 3h5oA1 PRO 151 HB2 -0.02 -0.08 0.06 -0.04 2.28 2.20 3h5oA1 PRO 151 HB3 -0.01 -0.01 0.04 -0.04 2.02 2.01 3h5oA1 PRO 151 HG2 0.00 0.11 0.21 -0.04 2.03 2.31 3h5oA1 PRO 151 HG3 0.00 0.06 0.14 -0.04 2.03 2.19 3h5oA1 PRO 151 HD2 -0.00 0.21 0.37 -0.04 3.68 4.22 3h5oA1 PRO 151 HD3 0.01 0.38 0.48 -0.04 3.65 4.47 3h5oA1 VAL 152 H -0.02 0.20 0.25 -0.55 8.24 8.12 3h5oA1 VAL 152 HA -0.12 0.29 1.05 -0.75 4.13 4.60 3h5oA1 VAL 152 HB -0.38 -0.02 -0.02 -0.04 2.12 1.67 3h5oA1 VAL 152 HG13 -0.10 0.05 -0.29 -0.04 0.97 0.59 3h5oA1 VAL 152 HG23 0.01 -0.03 -0.02 -0.04 0.95 0.87 3h5oA1 VAL 153 H -0.14 0.52 0.38 -0.55 8.24 8.46 3h5oA1 VAL 153 HA 0.03 0.24 0.81 -0.75 4.13 4.45 3h5oA1 VAL 153 HB -0.03 -0.03 0.13 -0.04 2.12 2.15 3h5oA1 VAL 153 HG13 0.05 -0.01 -0.13 -0.04 0.97 0.84 3h5oA1 VAL 153 HG23 -0.01 0.01 -0.16 -0.04 0.95 0.75 3h5oA1 TYR 154 H 0.23 0.77 0.31 -0.55 8.29 9.04 3h5oA1 TYR 154 HA 0.04 0.33 0.79 -0.75 4.56 4.97 3h5oA1 TYR 154 HB2 0.05 0.03 0.05 -0.04 3.06 3.15 3h5oA1 TYR 154 HB3 0.06 -0.04 -0.02 -0.04 2.98 2.94 3h5oA1 TYR 154 HD2 0.13 0.28 -0.08 -0.04 7.15 7.43 3h5oA1 TYR 154 HE2 0.08 -0.02 -0.10 -0.04 6.85 6.77 3h5oA1 ASP 157 HA -0.12 -0.05 0.27 -0.75 4.63 3.97 3h5oA1 ASP 157 HB2 -0.01 -0.09 0.02 -0.04 2.71 2.59 3h5oA1 ASP 157 HB3 -0.04 0.06 -0.20 -0.04 2.70 2.48 3h5oA1 LEU 158 H -0.04 0.12 0.01 -0.55 8.37 7.91 3h5oA1 LEU 158 HA 0.01 0.23 0.74 -0.75 4.35 4.58 3h5oA1 LEU 158 HB2 -0.00 -0.08 -0.01 -0.04 1.64 1.50 3h5oA1 LEU 158 HB3 0.01 0.12 -0.15 -0.04 1.64 1.59 3h5oA1 LEU 158 HG 0.00 -0.10 -0.50 -0.04 1.64 1.01 3h5oA1 LEU 158 HD13 0.05 -0.03 -0.25 -0.04 0.93 0.66 3h5oA1 LEU 158 HD23 0.05 0.07 -0.45 -0.04 0.89 0.52 3h5oA1 ALA 159 H -0.01 0.25 -0.05 -0.55 8.40 8.04 3h5oA1 ALA 159 HA -0.05 0.07 0.58 -0.75 4.34 4.18 3h5oA1 ALA 159 HB3 -0.08 0.05 -0.04 -0.04 1.41 1.29 3h5oA1 ASP 160 H -0.03 0.16 0.05 -0.55 8.40 8.03 3h5oA1 ASP 160 HA -0.01 0.24 0.83 -0.75 4.63 4.94 3h5oA1 ASP 160 HB2 -0.02 -0.02 0.10 -0.04 2.71 2.74 3h5oA1 ASP 160 HB3 -0.01 0.03 0.20 -0.04 2.70 2.88 3h5oA1 ASP 161 H -0.02 0.09 -0.26 -0.55 8.40 7.66 3h5oA1 ASP 161 HA -0.01 0.23 0.74 -0.75 4.63 4.84 3h5oA1 ASP 161 HB2 -0.01 0.06 0.16 -0.04 2.71 2.89 3h5oA1 ASP 161 HB3 -0.02 0.03 -0.19 -0.04 2.70 2.48 3h5oA1 GLY 162 H 0.00 0.13 -0.09 -0.55 8.43 7.93 3h5oA1 GLY 162 HA2 0.02 0.03 0.29 -0.51 4.01 3.84 3h5oA1 GLY 162 HA3 0.02 0.17 0.47 -0.51 4.01 4.15 3h5oA1 ARG 163 H -0.01 -0.00 -0.51 -0.55 8.46 7.39 3h5oA1 ARG 163 HA 0.09 0.07 0.37 -0.75 4.34 4.12 3h5oA1 ARG 163 HB2 -0.11 -0.18 -0.04 -0.04 1.90 1.53 3h5oA1 ARG 163 HB3 -0.04 0.12 -0.05 -0.04 1.80 1.79 3h5oA1 ARG 163 HG2 0.06 0.08 0.02 -0.04 1.67 1.79 3h5oA1 ARG 163 HG3 -0.04 0.00 -0.01 -0.04 1.67 1.58 3h5oA1 ARG 163 HD2 -0.86 0.05 -0.05 -0.04 3.22 2.32 3h5oA1 ARG 163 HD3 -0.13 0.02 -0.02 -0.04 3.22 3.04 3h5oA1 CYS 164 H 0.16 0.13 0.26 -0.55 8.50 8.51 3h5oA1 CYS 164 HA 0.08 0.36 0.86 -0.75 4.58 5.13 3h5oA1 CYS 164 HB2 0.07 0.01 0.26 -0.04 2.97 3.28 3h5oA1 CYS 164 HB3 0.09 0.09 0.32 -0.04 2.97 3.43 3h5oA1 CYS 165 H 0.08 0.44 0.24 -0.55 8.50 8.71 3h5oA1 CYS 165 HA 0.15 0.19 0.87 -0.75 4.58 5.03 3h5oA1 CYS 165 HB2 0.10 0.25 -0.04 -0.04 2.97 3.24 3h5oA1 CYS 165 HB3 0.12 -0.05 -0.36 -0.04 2.97 2.64 3h5oA1 VAL 166 H 0.10 0.73 0.33 -0.55 8.24 8.85 3h5oA1 VAL 166 HA 0.07 0.11 0.89 -0.75 4.13 4.45 3h5oA1 VAL 166 HB 0.09 0.00 0.10 -0.04 2.12 2.27 3h5oA1 VAL 166 HG13 0.03 -0.02 0.06 -0.04 0.97 1.00 3h5oA1 VAL 166 HG23 0.10 -0.01 -0.25 -0.04 0.95 0.75 3h5oA1 GLY 167 H 0.09 0.61 0.28 -0.55 8.43 8.86 3h5oA1 GLY 167 HA2 0.23 0.00 0.37 -0.51 4.01 4.10 3h5oA1 GLY 167 HA3 0.07 0.18 0.47 -0.51 4.01 4.22 3h5oA1 PHE 168 H -0.17 0.38 0.18 -0.55 8.34 8.18 3h5oA1 PHE 168 HA 0.09 0.03 0.46 -0.75 4.62 4.44 3h5oA1 PHE 168 HB2 0.24 -0.12 0.03 -0.04 3.15 3.26 3h5oA1 PHE 168 HB3 0.11 0.23 -0.06 -0.04 3.06 3.30 3h5oA1 PHE 168 HD2 0.12 -0.00 -0.41 -0.04 7.28 6.95 3h5oA1 PHE 168 HE2 0.14 0.00 -0.14 -0.04 7.38 7.34 3h5oA1 PHE 168 HZ 0.17 -0.02 -0.06 -0.04 7.32 7.36 3h5oA1 SER 169 H 0.39 0.19 0.07 -0.55 8.46 8.57 3h5oA1 SER 169 HA 0.00 0.15 0.68 -0.75 4.49 4.57 3h5oA1 SER 169 HB2 0.13 0.14 0.08 -0.04 3.95 4.27 3h5oA1 SER 169 HB3 0.28 0.03 0.19 -0.04 3.93 4.39 3h5oA1 GLN 170 H -0.17 0.32 0.20 -0.55 8.47 8.28 3h5oA1 GLN 170 HA 0.10 0.08 0.40 -0.75 4.36 4.18 3h5oA1 GLN 170 HB2 -0.07 -0.02 0.10 -0.04 2.15 2.12 3h5oA1 GLN 170 HB3 -0.05 0.11 -0.04 -0.04 2.02 2.01 3h5oA1 GLN 170 HG2 -0.30 0.06 0.13 -0.04 2.40 2.25 3h5oA1 GLN 170 HG3 -0.10 -0.01 0.11 -0.04 2.39 2.34 3h5oA1 GLN 170 HE21 0.12 -0.01 -0.02 -0.04 6.97 7.02 3h5oA1 GLN 170 HE22 -0.36 0.07 0.03 -0.04 7.69 7.39 3h5oA1 GLU 171 H 0.01 0.07 -0.22 -0.55 8.60 7.92 3h5oA1 GLU 171 HA 0.03 0.23 0.34 -0.75 4.29 4.14 3h5oA1 GLU 171 HB2 0.03 0.06 -0.10 -0.04 2.09 2.03 3h5oA1 GLU 171 HB3 0.01 0.13 0.05 -0.04 1.99 2.13 3h5oA1 GLU 171 HG2 0.04 -0.19 0.03 -0.04 2.34 2.17 3h5oA1 GLU 171 HG3 0.02 0.11 -0.01 -0.04 2.34 2.41 3h5oA1 ASP 172 H 0.09 0.04 -0.17 -0.55 8.40 7.81 3h5oA1 ASP 172 HA 0.11 0.10 0.41 -0.75 4.63 4.50 3h5oA1 ASP 172 HB2 0.34 0.00 0.10 -0.04 2.71 3.12 3h5oA1 ASP 172 HB3 0.38 0.07 -0.02 -0.04 2.70 3.09 3h5oA1 ALA 173 H -0.11 0.51 -0.23 -0.55 8.40 8.02 3h5oA1 ALA 173 HA -1.26 0.03 0.35 -0.75 4.34 2.71 3h5oA1 ALA 173 HB3 -0.19 0.03 0.03 -0.04 1.41 1.24 3h5oA1 GLY 174 H 0.07 0.55 -0.04 -0.55 8.43 8.47 3h5oA1 GLY 174 HA2 0.08 0.01 0.38 -0.51 4.01 3.97 3h5oA1 GLY 174 HA3 0.19 0.15 0.41 -0.51 4.01 4.26 3h5oA1 ALA 175 H 0.05 0.59 -0.18 -0.55 8.40 8.31 3h5oA1 ALA 175 HA 0.05 0.12 0.30 -0.75 4.34 4.06 3h5oA1 ALA 175 HB3 0.05 -0.01 0.07 -0.04 1.41 1.48 3h5oA1 ALA 176 H 0.03 0.55 -0.20 -0.55 8.40 8.24 3h5oA1 ALA 176 HA 0.08 0.04 0.43 -0.75 4.34 4.14 3h5oA1 ALA 176 HB3 0.20 0.00 0.07 -0.04 1.41 1.64 3h5oA1 ILE 177 H -0.09 0.55 -0.01 -0.55 8.25 8.15 3h5oA1 ILE 177 HA -0.03 0.04 0.39 -0.75 4.18 3.83 3h5oA1 ILE 177 HB -0.17 -0.04 0.02 -0.04 1.89 1.65 3h5oA1 ILE 177 HG12 -0.15 0.04 -0.12 -0.04 1.49 1.22 3h5oA1 ILE 177 HG13 -0.13 0.03 -0.14 -0.04 1.21 0.92 3h5oA1 ILE 177 HG23 -1.06 0.04 -0.07 -0.04 0.93 -0.21 3h5oA1 ILE 177 HD13 -0.06 -0.01 -0.08 -0.04 0.88 0.70 3h5oA1 THR 178 H -0.12 0.35 -0.39 -0.55 8.28 7.58 3h5oA1 THR 178 HA 0.05 0.03 0.41 -0.75 4.39 4.12 3h5oA1 THR 178 HB 0.04 0.06 0.13 -0.04 4.32 4.51 3h5oA1 THR 178 HG23 0.02 0.03 -0.07 -0.04 1.22 1.16 3h5oA1 ARG 179 H 0.02 0.62 -0.12 -0.55 8.46 8.43 3h5oA1 ARG 179 HA 0.01 0.02 0.40 -0.75 4.34 4.01 3h5oA1 ARG 179 HB2 0.04 0.08 0.17 -0.04 1.90 2.15 3h5oA1 ARG 179 HB3 0.03 -0.05 0.02 -0.04 1.80 1.76 3h5oA1 ARG 179 HG2 0.00 -0.00 0.04 -0.04 1.67 1.67 3h5oA1 ARG 179 HG3 0.02 0.13 0.10 -0.04 1.67 1.87 3h5oA1 ARG 179 HD2 0.03 -0.03 -0.03 -0.04 3.22 3.16 3h5oA1 ARG 179 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 3h5oA1 HIS 180 H 0.11 0.47 -0.30 -0.55 8.41 8.14 3h5oA1 HIS 180 HA 0.00 0.02 0.47 -0.75 4.63 4.37 3h5oA1 HIS 180 HB2 -0.00 -0.05 0.06 -0.04 3.26 3.23 3h5oA1 HIS 180 HB3 -0.02 0.13 0.11 -0.04 3.20 3.38 3h5oA1 HIS 180 HD2 -0.01 0.02 -0.21 -0.04 6.97 6.73 3h5oA1 HIS 180 HE1 -0.01 0.02 -0.11 -0.04 7.75 7.61 3h5oA1 LEU 181 H 0.04 0.42 -0.21 -0.55 8.37 8.08 3h5oA1 LEU 181 HA -0.14 0.04 0.39 -0.75 4.35 3.90 3h5oA1 LEU 181 HB2 0.06 0.12 0.10 -0.04 1.64 1.87 3h5oA1 LEU 181 HB3 0.05 -0.04 -0.08 -0.04 1.64 1.52 3h5oA1 LEU 181 HG 0.10 0.18 0.00 -0.04 1.64 1.88 3h5oA1 LEU 181 HD13 0.16 -0.04 -0.23 -0.04 0.93 0.79 3h5oA1 LEU 181 HD23 0.10 -0.01 -0.15 -0.04 0.89 0.78 3h5oA1 LEU 182 H -0.02 0.50 -0.09 -0.55 8.37 8.22 3h5oA1 LEU 182 HA -0.02 0.28 0.53 -0.75 4.35 4.39 3h5oA1 LEU 182 HB2 -0.02 0.06 0.15 -0.04 1.64 1.80 3h5oA1 LEU 182 HB3 -0.02 -0.04 -0.01 -0.04 1.64 1.53 3h5oA1 LEU 182 HG -0.01 0.03 -0.05 -0.04 1.64 1.57 3h5oA1 LEU 182 HD13 -0.03 -0.04 -0.12 -0.04 0.93 0.71 3h5oA1 LEU 182 HD23 -0.01 0.08 0.04 -0.04 0.89 0.95 3h5oA1 SER 183 H -0.07 0.58 -0.20 -0.55 8.46 8.21 3h5oA1 SER 183 HA -0.04 -0.03 0.41 -0.75 4.49 4.08 3h5oA1 SER 183 HB2 -0.03 -0.01 0.13 -0.04 3.95 3.99 3h5oA1 SER 183 HB3 -0.13 0.18 0.15 -0.04 3.93 4.09 3h5oA1 ARG 184 H -0.16 0.35 -0.59 -0.55 8.46 7.50 3h5oA1 ARG 184 HA -0.09 0.06 0.61 -0.75 4.34 4.17 3h5oA1 ARG 184 HB2 -0.13 0.09 0.15 -0.04 1.90 1.96 3h5oA1 ARG 184 HB3 -0.08 0.02 0.17 -0.04 1.80 1.87 3h5oA1 ARG 184 HG2 -0.66 0.19 -0.01 -0.04 1.67 1.16 3h5oA1 ARG 184 HG3 -0.21 0.04 -0.04 -0.04 1.67 1.43 3h5oA1 ARG 184 HD2 -0.13 0.05 -0.28 -0.04 3.22 2.82 3h5oA1 ARG 184 HD3 -0.14 -0.11 -0.11 -0.04 3.22 2.81 3h5oA1 GLY 185 H -0.05 0.53 -0.40 -0.55 8.43 7.96 3h5oA1 GLY 185 HA2 -0.02 -0.02 0.26 -0.51 4.01 3.72 3h5oA1 GLY 185 HA3 -0.02 0.06 0.51 -0.51 4.01 4.05 3h5oA1 LYS 186 H -0.03 0.29 -0.07 -0.55 8.42 8.06 3h5oA1 LYS 186 HA 0.01 0.14 0.73 -0.75 4.32 4.44 3h5oA1 LYS 186 HB2 0.01 -0.05 -0.19 -0.04 1.87 1.61 3h5oA1 LYS 186 HB3 0.04 -0.14 -0.21 -0.04 1.79 1.43 3h5oA1 LYS 186 HG2 -0.02 0.06 -0.13 -0.04 1.46 1.34 3h5oA1 LYS 186 HG3 0.02 -0.07 -0.04 -0.04 1.46 1.32 3h5oA1 LYS 186 HD2 0.02 0.02 -0.04 -0.04 1.69 1.65 3h5oA1 LYS 186 HD3 0.00 -0.00 -0.43 -0.04 1.68 1.21 3h5oA1 LYS 186 HE2 -0.00 0.01 -0.09 -0.04 2.99 2.87 3h5oA1 LYS 186 HE3 0.01 -0.13 0.00 -0.04 2.99 2.84 3h5oA1 ARG 187 H 0.02 0.05 0.16 -0.55 8.46 8.14 3h5oA1 ARG 187 HA 0.01 0.21 0.90 -0.75 4.34 4.70 3h5oA1 ARG 187 HB2 0.01 0.01 -0.00 -0.04 1.90 1.88 3h5oA1 ARG 187 HB3 0.00 0.00 0.09 -0.04 1.80 1.85 3h5oA1 ARG 187 HG2 0.00 0.11 -0.37 -0.04 1.67 1.37 3h5oA1 ARG 187 HG3 -0.00 -0.04 -0.07 -0.04 1.67 1.52 3h5oA1 ARG 187 HD2 -0.01 -0.02 -0.00 -0.04 3.22 3.15 3h5oA1 ARG 187 HD3 -0.01 0.26 -0.16 -0.04 3.22 3.28 3h5oA1 ARG 188 H 0.05 0.01 0.05 -0.55 8.46 8.01 3h5oA1 ARG 188 HA 0.05 0.26 0.79 -0.75 4.34 4.69 3h5oA1 ARG 188 HB2 0.06 0.09 0.25 -0.04 1.90 2.26 3h5oA1 ARG 188 HB3 0.08 -0.02 0.06 -0.04 1.80 1.88 3h5oA1 ARG 188 HG2 0.03 0.02 -0.04 -0.04 1.67 1.64 3h5oA1 ARG 188 HG3 0.03 -0.05 -0.50 -0.04 1.67 1.11 3h5oA1 ARG 188 HD2 0.04 -0.06 -0.08 -0.04 3.22 3.07 3h5oA1 ARG 188 HD3 0.02 -0.03 -0.05 -0.04 3.22 3.12 3h5oA1 ILE 189 H 0.09 0.27 -0.21 -0.55 8.25 7.84 3h5oA1 ILE 189 HA 0.18 0.18 0.65 -0.75 4.18 4.43 3h5oA1 ILE 189 HB 0.17 -0.01 -0.00 -0.04 1.89 2.00 3h5oA1 ILE 189 HG12 0.09 0.01 -0.31 -0.04 1.49 1.24 3h5oA1 ILE 189 HG13 0.07 -0.12 -0.40 -0.04 1.21 0.72 3h5oA1 ILE 189 HG23 0.31 0.01 -0.23 -0.04 0.93 0.98 3h5oA1 ILE 189 HD13 0.04 0.05 -0.21 -0.04 0.88 0.73 3h5oA1 GLY 190 H 0.26 0.67 0.45 -0.55 8.43 9.27 3h5oA1 GLY 190 HA2 0.28 0.29 0.79 -0.51 4.01 4.86 3h5oA1 GLY 190 HA3 0.52 -0.01 0.42 -0.51 4.01 4.44 3h5oA1 PHE 191 H 0.22 0.61 0.44 -0.55 8.34 9.06 3h5oA1 PHE 191 HA -0.26 0.31 0.98 -0.75 4.62 4.91 3h5oA1 PHE 191 HB2 -1.56 0.05 -0.02 -0.04 3.15 1.58 3h5oA1 PHE 191 HB3 -0.42 -0.11 0.19 -0.04 3.06 2.68 3h5oA1 PHE 191 HD2 -0.51 -0.01 -0.17 -0.04 7.28 6.54 3h5oA1 PHE 191 HE2 -0.45 -0.07 -0.16 -0.04 7.38 6.65 3h5oA1 PHE 191 HZ -0.34 -0.02 -0.01 -0.04 7.32 6.90 3h5oA1 LEU 192 H -0.67 0.56 0.24 -0.55 8.37 7.94 3h5oA1 LEU 192 HA -0.02 0.27 1.05 -0.75 4.35 4.89 3h5oA1 LEU 192 HB2 -0.27 -0.03 0.11 -0.04 1.64 1.41 3h5oA1 LEU 192 HB3 -0.22 -0.11 0.06 -0.04 1.64 1.33 3h5oA1 LEU 192 HG -0.13 0.03 -0.00 -0.04 1.64 1.50 3h5oA1 LEU 192 HD13 -0.01 0.03 -0.19 -0.04 0.93 0.73 3h5oA1 LEU 192 HD23 -0.13 0.02 -0.06 -0.04 0.89 0.68 3h5oA1 GLY 193 H 0.02 1.02 0.42 -0.55 8.43 9.35 3h5oA1 GLY 193 HA2 -0.20 0.02 1.07 -0.51 4.01 4.39 3h5oA1 GLY 193 HA3 0.14 0.01 0.38 -0.51 4.01 4.03 3h5oA1 ALA 194 H -0.10 0.16 0.29 -0.55 8.40 8.21 3h5oA1 ALA 194 HA -0.04 0.54 0.90 -0.75 4.34 4.98 3h5oA1 ALA 194 HB3 -0.07 0.03 -0.06 -0.04 1.41 1.27 3h5oA1 GLN 195 H -0.07 0.61 -0.03 -0.55 8.47 8.44 3h5oA1 GLN 195 HA -0.12 0.25 0.27 -0.75 4.36 4.00 3h5oA1 GLN 195 HB2 -0.21 -0.12 -0.14 -0.04 2.15 1.64 3h5oA1 GLN 195 HB3 -0.24 0.05 0.34 -0.04 2.02 2.13 3h5oA1 GLN 195 HG2 -1.10 -0.10 0.02 -0.04 2.40 1.18 3h5oA1 GLN 195 HG3 -0.51 -0.07 -0.06 -0.04 2.39 1.70 3h5oA1 GLN 195 HE21 -0.04 0.05 0.04 -0.04 6.97 6.98 3h5oA1 GLN 195 HE22 -0.14 -0.01 0.06 -0.04 7.69 7.55 3h5oA1 LEU 196 H -0.09 0.47 -0.10 -0.55 8.37 8.10 3h5oA1 LEU 196 HA -0.04 -0.02 0.23 -0.75 4.35 3.77 3h5oA1 LEU 196 HB2 -0.04 0.24 -0.52 -0.04 1.64 1.28 3h5oA1 LEU 196 HB3 -0.03 -0.01 0.11 -0.04 1.64 1.66 3h5oA1 LEU 196 HG -0.02 0.00 -0.16 -0.04 1.64 1.43 3h5oA1 LEU 196 HD13 -0.00 -0.03 -0.38 -0.04 0.93 0.48 3h5oA1 LEU 196 HD23 -0.01 0.00 -0.55 -0.04 0.89 0.29 3h5oA1 ASP 197 H -0.12 -0.02 -0.23 -0.55 8.40 7.49 3h5oA1 ASP 197 HA -0.01 0.20 0.59 -0.75 4.63 4.66 3h5oA1 ASP 197 HB2 0.10 -0.14 0.18 -0.04 2.71 2.82 3h5oA1 ASP 197 HB3 0.03 0.13 0.11 -0.04 2.70 2.94 3h5oA1 GLU 198 H 0.01 0.11 0.16 -0.55 8.60 8.34 3h5oA1 GLU 198 HA -0.03 0.19 0.26 -0.75 4.29 3.96 3h5oA1 GLU 198 HB2 -0.04 0.04 0.16 -0.04 2.09 2.21 3h5oA1 GLU 198 HB3 -0.02 -0.10 0.18 -0.04 1.99 2.00 3h5oA1 GLU 198 HG2 -0.04 0.03 -0.13 -0.04 2.34 2.16 3h5oA1 GLU 198 HG3 -0.05 0.07 0.05 -0.04 2.34 2.38 3h5oA1 ARG 199 H 0.02 -0.01 -0.10 -0.55 8.46 7.82 3h5oA1 ARG 199 HA -0.04 0.11 0.52 -0.75 4.34 4.18 3h5oA1 ARG 199 HB2 0.07 -0.04 0.08 -0.04 1.90 1.96 3h5oA1 ARG 199 HB3 0.01 0.03 0.03 -0.04 1.80 1.83 3h5oA1 ARG 199 HG2 -0.04 0.03 0.07 -0.04 1.67 1.68 3h5oA1 ARG 199 HG3 0.02 -0.09 0.07 -0.04 1.67 1.62 3h5oA1 ARG 199 HD2 0.05 0.03 0.04 -0.04 3.22 3.30 3h5oA1 ARG 199 HD3 0.04 0.08 0.08 -0.04 3.22 3.38 3h5oA1 VAL 200 H -0.02 0.03 -0.28 -0.55 8.24 7.42 3h5oA1 VAL 200 HA -0.07 0.07 0.34 -0.75 4.13 3.71 3h5oA1 VAL 200 HB -0.04 0.21 0.05 -0.04 2.12 2.30 3h5oA1 VAL 200 HG13 0.03 0.01 0.11 -0.04 0.97 1.08 3h5oA1 VAL 200 HG23 -0.06 0.01 0.12 -0.04 0.95 0.97 3h5oA1 LYS 202 HA -0.04 -0.06 0.33 -0.75 4.32 3.79 3h5oA1 LYS 202 HB2 -0.05 0.06 0.13 -0.04 1.87 1.97 3h5oA1 LYS 202 HB3 -0.04 -0.21 -0.03 -0.04 1.79 1.47 3h5oA1 LYS 202 HG2 -0.04 -0.02 0.09 -0.04 1.46 1.45 3h5oA1 LYS 202 HG3 -0.04 0.23 0.16 -0.04 1.46 1.76 3h5oA1 LYS 202 HD2 -0.06 -0.05 0.01 -0.04 1.69 1.55 3h5oA1 LYS 202 HD3 -0.05 -0.10 0.06 -0.04 1.68 1.55 3h5oA1 LYS 202 HE2 -0.04 0.04 0.02 -0.04 2.99 2.97 3h5oA1 LYS 202 HE3 -0.05 0.02 -0.01 -0.04 2.99 2.91 3h5oA1 ARG 203 H -0.07 0.73 -0.73 -0.55 8.46 7.84 3h5oA1 ARG 203 HA 0.02 0.02 0.46 -0.75 4.34 4.08 3h5oA1 ARG 203 HB2 -0.11 0.16 0.24 -0.04 1.90 2.14 3h5oA1 ARG 203 HB3 0.04 0.01 -0.03 -0.04 1.80 1.77 3h5oA1 ARG 203 HG2 -0.25 -0.02 0.03 -0.04 1.67 1.39 3h5oA1 ARG 203 HG3 -0.40 -0.04 0.08 -0.04 1.67 1.26 3h5oA1 ARG 203 HD2 -0.40 -0.01 0.08 -0.04 3.22 2.85 3h5oA1 ARG 203 HD3 -1.57 0.02 0.04 -0.04 3.22 1.66 3h5oA1 LEU 204 H -0.16 0.59 0.30 -0.55 8.37 8.56 3h5oA1 LEU 204 HA -0.67 0.06 0.40 -0.75 4.35 3.39 3h5oA1 LEU 204 HB2 -0.69 0.06 0.02 -0.04 1.64 0.98 3h5oA1 LEU 204 HB3 -0.27 0.00 -0.13 -0.04 1.64 1.21 3h5oA1 LEU 204 HG -0.26 -0.03 -0.26 -0.04 1.64 1.05 3h5oA1 LEU 204 HD13 -1.09 -0.00 -0.04 -0.04 0.93 -0.24 3h5oA1 LEU 204 HD23 -0.24 0.00 -0.12 -0.04 0.89 0.49 3h5oA1 ASP 205 H -0.08 0.18 -0.31 -0.55 8.40 7.65 3h5oA1 ASP 205 HA -0.04 0.05 0.35 -0.75 4.63 4.24 3h5oA1 ASP 205 HB2 -0.02 0.12 0.13 -0.04 2.71 2.89 3h5oA1 ASP 205 HB3 -0.02 -0.02 0.01 -0.04 2.70 2.62 3h5oA1 GLY 206 H 0.03 0.43 -0.24 -0.55 8.43 8.10 3h5oA1 GLY 206 HA2 0.04 -0.00 0.41 -0.51 4.01 3.94 3h5oA1 GLY 206 HA3 0.07 0.17 0.35 -0.51 4.01 4.09 3h5oA1 TYR 207 H 0.26 0.49 -0.12 -0.55 8.29 8.37 3h5oA1 TYR 207 HA 0.10 0.07 0.38 -0.75 4.56 4.36 3h5oA1 TYR 207 HB2 0.51 0.03 0.06 -0.04 3.06 3.62 3h5oA1 TYR 207 HB3 0.08 0.04 0.14 -0.04 2.98 3.21 3h5oA1 TYR 207 HD2 0.11 0.02 -0.08 -0.04 7.15 7.16 3h5oA1 TYR 207 HE2 0.07 0.02 -0.26 -0.04 6.85 6.64 3h5oA1 ARG 208 H 0.10 0.53 -0.33 -0.55 8.46 8.20 3h5oA1 ARG 208 HA -0.26 0.03 0.42 -0.75 4.34 3.77 3h5oA1 ARG 208 HB2 -0.02 0.11 0.12 -0.04 1.90 2.06 3h5oA1 ARG 208 HB3 -0.06 -0.06 -0.06 -0.04 1.80 1.58 3h5oA1 ARG 208 HG2 -0.01 -0.06 -0.04 -0.04 1.67 1.52 3h5oA1 ARG 208 HG3 0.13 0.09 -0.02 -0.04 1.67 1.83 3h5oA1 ARG 208 HD2 -0.06 -0.02 -0.21 -0.04 3.22 2.89 3h5oA1 ARG 208 HD3 -0.05 -0.03 -0.07 -0.04 3.22 3.03 3h5oA1 ALA 209 H -0.02 0.55 -0.10 -0.55 8.40 8.29 3h5oA1 ALA 209 HA -0.04 -0.00 0.46 -0.75 4.34 4.00 3h5oA1 ALA 209 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 3h5oA1 ALA 210 H -0.04 0.61 -0.16 -0.55 8.40 8.27 3h5oA1 ALA 210 HA -0.02 0.03 0.50 -0.75 4.34 4.08 3h5oA1 ALA 210 HB3 -0.02 0.02 0.10 -0.04 1.41 1.46 3h5oA1 LEU 211 H -0.18 0.41 -0.24 -0.55 8.37 7.81 3h5oA1 LEU 211 HA -0.11 0.12 0.33 -0.75 4.35 3.94 3h5oA1 LEU 211 HB2 -0.28 0.02 0.06 -0.04 1.64 1.40 3h5oA1 LEU 211 HB3 -0.17 -0.10 -0.33 -0.04 1.64 1.00 3h5oA1 LEU 211 HG -0.57 0.29 0.03 -0.04 1.64 1.35 3h5oA1 LEU 211 HD13 -0.53 0.02 -0.11 -0.04 0.93 0.27 3h5oA1 LEU 211 HD23 -0.11 -0.00 -0.14 -0.04 0.89 0.59 3h5oA1 ASP 212 H -0.09 0.67 -0.09 -0.55 8.40 8.35 3h5oA1 ASP 212 HA -0.06 -0.05 0.49 -0.75 4.63 4.25 3h5oA1 ASP 212 HB2 -0.05 0.11 0.17 -0.04 2.71 2.89 3h5oA1 ASP 212 HB3 -0.04 -0.02 -0.02 -0.04 2.70 2.58 3h5oA1 ALA 213 H -0.04 0.42 -0.28 -0.55 8.40 7.95 3h5oA1 ALA 213 HA -0.02 -0.01 0.40 -0.75 4.34 3.96 3h5oA1 ALA 213 HB3 -0.02 0.03 0.10 -0.04 1.41 1.49 3h5oA1 ALA 214 H -0.04 0.25 -0.46 -0.55 8.40 7.60 3h5oA1 ALA 214 HA -0.02 0.12 0.68 -0.75 4.34 4.37 3h5oA1 ALA 214 HB3 -0.03 -0.00 0.07 -0.04 1.41 1.40 3h5oA1 ASP 215 H -0.03 0.41 -0.45 -0.55 8.40 7.79 3h5oA1 ASP 215 HA -0.03 -0.07 0.37 -0.75 4.63 4.15 3h5oA1 ASP 215 HB2 -0.02 -0.01 -0.01 -0.04 2.71 2.63 3h5oA1 ASP 215 HB3 -0.02 0.13 0.09 -0.04 2.70 2.87 3h5oA1 CYS 216 H -0.05 0.54 -0.09 -0.55 8.50 8.35 3h5oA1 CYS 216 HA -0.03 0.23 0.87 -0.75 4.58 4.90 3h5oA1 CYS 216 HB2 -0.05 -0.07 -0.01 -0.04 2.97 2.81 3h5oA1 CYS 216 HB3 -0.04 -0.04 0.11 -0.04 2.97 2.97 3h5oA1 ARG 217 H -0.06 0.03 -0.16 -0.55 8.46 7.71 3h5oA1 ARG 217 HA -0.11 0.11 0.39 -0.75 4.34 3.97 3h5oA1 ARG 217 HB2 -0.09 -0.03 -0.10 -0.04 1.90 1.64 3h5oA1 ARG 217 HB3 -0.06 -0.00 -0.05 -0.04 1.80 1.65 3h5oA1 ARG 217 HG2 -0.06 -0.07 -0.14 -0.04 1.67 1.36 3h5oA1 ARG 217 HG3 -0.12 0.03 -0.01 -0.04 1.67 1.53 3h5oA1 ARG 217 HD2 -0.08 0.05 -0.00 -0.04 3.22 3.15 3h5oA1 ARG 217 HD3 -0.06 0.01 -0.05 -0.04 3.22 3.07 3h5oA1 ASP 218 H -0.05 0.19 0.01 -0.55 8.40 8.01 3h5oA1 ASP 218 HA -0.05 0.04 0.59 -0.75 4.63 4.46 3h5oA1 ASP 218 HB2 -0.03 0.27 -0.38 -0.04 2.71 2.53 3h5oA1 ASP 218 HB3 -0.03 0.03 -0.03 -0.04 2.70 2.63 3h5oA1 ALA 219 H -0.07 0.21 0.10 -0.55 8.40 8.10 3h5oA1 ALA 219 HA -0.11 0.07 0.48 -0.75 4.34 4.03 3h5oA1 ALA 219 HB3 -0.08 0.02 0.09 -0.04 1.41 1.40 3h5oA1 GLY 220 H -0.11 0.06 -0.25 -0.55 8.43 7.59 3h5oA1 GLY 220 HA2 -0.20 0.09 0.36 -0.51 4.01 3.74 3h5oA1 GLY 220 HA3 -0.11 0.04 0.25 -0.51 4.01 3.67 3h5oA1 LEU 221 H -0.26 0.40 -0.70 -0.55 8.37 7.26 3h5oA1 LEU 221 HA -0.91 0.22 0.85 -0.75 4.35 3.75 3h5oA1 LEU 221 HB2 -0.03 0.11 0.00 -0.04 1.64 1.68 3h5oA1 LEU 221 HB3 0.05 -0.04 0.01 -0.04 1.64 1.62 3h5oA1 LEU 221 HG -0.03 -0.12 -0.30 -0.04 1.64 1.14 3h5oA1 LEU 221 HD13 0.07 0.01 -0.28 -0.04 0.93 0.69 3h5oA1 LEU 221 HD23 0.17 0.04 -0.12 -0.04 0.89 0.94 3h5oA1 GLU 222 H -0.55 0.45 -0.02 -0.55 8.60 7.93 3h5oA1 GLU 222 HA -0.13 0.09 1.07 -0.75 4.29 4.57 3h5oA1 GLU 222 HB2 -0.20 0.05 0.16 -0.04 2.09 2.06 3h5oA1 GLU 222 HB3 -0.11 -0.07 -0.01 -0.04 1.99 1.76 3h5oA1 GLU 222 HG2 0.02 0.00 -0.03 -0.04 2.34 2.29 3h5oA1 GLU 222 HG3 -0.00 0.07 -0.16 -0.04 2.34 2.21 3h5oA1 TRP 223 H 0.23 0.58 0.23 -0.55 7.97 8.46 3h5oA1 TRP 223 HA 0.01 0.15 0.88 -0.75 4.62 4.90 3h5oA1 TRP 223 HB2 -0.03 0.05 0.20 -0.04 3.23 3.41 3h5oA1 TRP 223 HB3 -0.02 -0.04 -0.00 -0.04 3.23 3.13 3h5oA1 TRP 223 HD1 -0.00 -0.05 -0.05 -0.04 7.22 7.08 3h5oA1 TRP 223 HE1 0.00 0.00 -0.10 -0.04 10.20 10.06 3h5oA1 TRP 223 HE3 -0.01 0.06 -0.16 -0.04 7.59 7.45 3h5oA1 TRP 223 HZ2 0.01 0.06 0.05 -0.04 7.44 7.52 3h5oA1 TRP 223 HZ3 0.03 -0.05 0.03 -0.04 7.13 7.10 3h5oA1 TRP 223 HH2 0.03 0.06 0.04 -0.04 7.19 7.27 3h5oA1 LEU 224 H 0.09 0.25 0.06 -0.55 8.37 8.23 3h5oA1 LEU 224 HA 0.09 0.15 0.99 -0.75 4.35 4.83 3h5oA1 LEU 224 HB2 0.02 0.02 0.07 -0.04 1.64 1.70 3h5oA1 LEU 224 HB3 0.03 -0.01 -0.09 -0.04 1.64 1.52 3h5oA1 LEU 224 HG 0.01 -0.02 -0.25 -0.04 1.64 1.34 3h5oA1 LEU 224 HD13 -0.05 0.00 -0.09 -0.04 0.93 0.75 3h5oA1 LEU 224 HD23 0.10 0.02 -0.16 -0.04 0.89 0.81 3h5oA1 ASP 225 H 0.03 0.80 0.22 -0.55 8.40 8.90 3h5oA1 ASP 225 HA 0.02 0.20 0.91 -0.75 4.63 5.01 3h5oA1 ASP 225 HB2 0.03 0.03 -0.07 -0.04 2.71 2.65 3h5oA1 ASP 225 HB3 -0.00 0.02 0.12 -0.04 2.70 2.80 3h5oA1 PRO 226 HA -0.02 0.09 0.28 -0.51 4.44 4.28 3h5oA1 PRO 226 HB2 -0.01 0.02 -0.03 -0.04 2.28 2.21 3h5oA1 PRO 226 HB3 -0.01 0.04 0.05 -0.04 2.02 2.05 3h5oA1 PRO 226 HG2 -0.00 -0.00 0.08 -0.04 2.03 2.07 3h5oA1 PRO 226 HG3 0.00 0.06 0.06 -0.04 2.03 2.10 3h5oA1 PRO 226 HD2 0.01 0.12 0.26 -0.04 3.68 4.03 3h5oA1 PRO 226 HD3 0.01 0.20 0.08 -0.04 3.65 3.90 3h5oA1 GLN 227 H -0.01 0.06 -0.18 -0.55 8.47 7.79 3h5oA1 GLN 227 HA -0.01 0.12 0.45 -0.75 4.36 4.16 3h5oA1 GLN 227 HB2 -0.01 0.11 0.08 -0.04 2.15 2.29 3h5oA1 GLN 227 HB3 -0.01 -0.03 0.08 -0.04 2.02 2.02 3h5oA1 GLN 227 HG2 -0.01 -0.12 -0.02 -0.04 2.40 2.20 3h5oA1 GLN 227 HG3 -0.02 0.09 -0.10 -0.04 2.39 2.32 3h5oA1 GLN 227 HE21 -0.00 0.02 -0.00 -0.04 6.97 6.94 3h5oA1 GLN 227 HE22 -0.00 -0.07 0.02 -0.04 7.69 7.59 3h5oA1 PRO 228 HA -0.06 -0.04 0.46 -0.51 4.44 4.29 3h5oA1 PRO 228 HB2 0.02 0.10 -0.03 -0.04 2.28 2.32 3h5oA1 PRO 228 HB3 0.04 -0.06 0.12 -0.04 2.02 2.07 3h5oA1 PRO 228 HG2 0.02 0.04 0.09 -0.04 2.03 2.14 3h5oA1 PRO 228 HG3 0.03 0.05 0.12 -0.04 2.03 2.19 3h5oA1 PRO 228 HD2 -0.00 0.11 0.17 -0.04 3.68 3.92 3h5oA1 PRO 228 HD3 -0.00 0.13 0.24 -0.04 3.65 3.98 3h5oA1 SER 229 H -0.04 -0.02 0.12 -0.55 8.46 7.98 3h5oA1 SER 229 HA -0.04 0.17 0.38 -0.75 4.49 4.25 3h5oA1 SER 229 HB2 -0.03 -0.03 0.06 -0.04 3.95 3.90 3h5oA1 SER 229 HB3 -0.06 0.02 0.07 -0.04 3.93 3.91 3h5oA1 SER 230 H -0.03 0.40 0.08 -0.55 8.46 8.37 3h5oA1 SER 230 HA 0.00 0.03 0.09 -0.75 4.49 3.86 3h5oA1 SER 230 HB2 0.00 0.02 0.12 -0.04 3.95 4.05 3h5oA1 SER 230 HB3 0.00 0.14 -0.08 -0.04 3.93 3.95 3h5oA1 GLN 232 HA -0.02 0.02 0.16 -0.75 4.36 3.76 3h5oA1 GLN 232 HB2 -0.01 0.01 0.06 -0.04 2.15 2.17 3h5oA1 GLN 232 HB3 -0.01 -0.01 -0.02 -0.04 2.02 1.94 3h5oA1 GLN 232 HG2 -0.01 0.02 0.01 -0.04 2.40 2.37 3h5oA1 GLN 232 HG3 -0.02 -0.01 0.03 -0.04 2.39 2.35 3h5oA1 GLN 232 HE21 -0.02 0.06 -0.01 -0.04 6.97 6.96 3h5oA1 GLN 232 HE22 -0.03 -0.04 0.03 -0.04 7.69 7.61 3h5oA1 GLY 234 HA2 -0.08 -0.08 0.36 -0.51 4.01 3.70 3h5oA1 GLY 234 HA3 -0.06 0.04 0.34 -0.51 4.01 3.82 3h5oA1 ALA 235 H -0.04 0.12 -0.86 -0.55 8.40 7.06 3h5oA1 ALA 235 HA -0.06 0.08 0.33 -0.75 4.34 3.94 3h5oA1 ALA 235 HB3 -0.04 0.02 0.02 -0.04 1.41 1.38 3h5oA1 ASP 236 H -0.06 0.55 0.20 -0.55 8.40 8.54 3h5oA1 ASP 236 HA -0.07 0.03 0.29 -0.75 4.63 4.14 3h5oA1 ASP 236 HB2 -0.06 0.02 -0.02 -0.04 2.71 2.62 3h5oA1 ASP 236 HB3 -0.05 -0.06 0.06 -0.04 2.70 2.61 3h5oA1 LEU 238 HA -0.24 -0.10 0.29 -0.75 4.35 3.55 3h5oA1 LEU 238 HB2 -0.11 0.04 0.15 -0.04 1.64 1.68 3h5oA1 LEU 238 HB3 -0.10 0.16 0.11 -0.04 1.64 1.78 3h5oA1 LEU 238 HG -0.06 0.08 0.04 -0.04 1.64 1.65 3h5oA1 LEU 238 HD13 -0.07 -0.01 -0.28 -0.04 0.93 0.53 3h5oA1 LEU 238 HD23 -0.09 -0.03 -0.05 -0.04 0.89 0.69 3h5oA1 ASP 239 H -0.12 0.58 -0.56 -0.55 8.40 7.75 3h5oA1 ASP 239 HA -0.09 0.02 0.36 -0.75 4.63 4.17 3h5oA1 ASP 239 HB2 -0.09 0.14 0.17 -0.04 2.71 2.90 3h5oA1 ASP 239 HB3 -0.07 -0.08 -0.02 -0.04 2.70 2.49 3h5oA1 ARG 240 H -0.18 0.56 0.16 -0.55 8.46 8.45 3h5oA1 ARG 240 HA -0.10 0.01 0.45 -0.75 4.34 3.95 3h5oA1 ARG 240 HB2 -0.12 0.01 0.09 -0.04 1.90 1.84 3h5oA1 ARG 240 HB3 -0.31 0.01 -0.01 -0.04 1.80 1.44 3h5oA1 ARG 240 HG2 -0.09 0.02 -0.24 -0.04 1.67 1.32 3h5oA1 ARG 240 HG3 -0.02 -0.03 0.01 -0.04 1.67 1.58 3h5oA1 ARG 240 HD2 -0.01 -0.03 -0.05 -0.04 3.22 3.09 3h5oA1 ARG 240 HD3 -0.16 0.01 -0.11 -0.04 3.22 2.93 3h5oA1 ALA 241 H -0.57 0.17 -0.24 -0.55 8.40 7.22 3h5oA1 ALA 241 HA -0.76 0.01 0.35 -0.75 4.34 3.19 3h5oA1 ALA 241 HB3 -1.20 0.03 0.03 -0.04 1.41 0.22 3h5oA1 LEU 242 H -0.21 0.66 -0.11 -0.55 8.37 8.17 3h5oA1 LEU 242 HA -0.03 0.15 0.21 -0.75 4.35 3.93 3h5oA1 LEU 242 HB2 -0.07 0.06 -0.00 -0.04 1.64 1.58 3h5oA1 LEU 242 HB3 -0.03 -0.03 0.01 -0.04 1.64 1.55 3h5oA1 LEU 242 HG -0.10 0.06 -0.02 -0.04 1.64 1.53 3h5oA1 LEU 242 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.77 3h5oA1 LEU 242 HD23 -0.03 -0.00 -0.13 -0.04 0.89 0.69 3h5oA1 ALA 243 H -0.07 0.34 -0.39 -0.55 8.40 7.73 3h5oA1 ALA 243 HA -0.00 0.07 0.68 -0.75 4.34 4.33 3h5oA1 ALA 243 HB3 -0.02 -0.02 0.10 -0.04 1.41 1.44 3h5oA1 GLU 244 H 0.03 0.59 0.06 -0.55 8.60 8.74 3h5oA1 GLU 244 HA 0.08 -0.04 0.45 -0.75 4.29 4.03 3h5oA1 GLU 244 HB2 0.30 0.11 0.18 -0.04 2.09 2.63 3h5oA1 GLU 244 HB3 0.22 -0.07 0.05 -0.04 1.99 2.16 3h5oA1 GLU 244 HG2 0.12 -0.09 0.05 -0.04 2.34 2.38 3h5oA1 GLU 244 HG3 0.09 0.14 0.12 -0.04 2.34 2.65 3h5oA1 ARG 245 H 0.12 0.73 -0.17 -0.55 8.46 8.59 3h5oA1 ARG 245 HA 0.10 0.13 0.90 -0.75 4.34 4.72 3h5oA1 ARG 245 HB2 0.36 0.09 0.16 -0.04 1.90 2.47 3h5oA1 ARG 245 HB3 0.18 -0.14 0.07 -0.04 1.80 1.87 3h5oA1 ARG 245 HG2 0.24 -0.07 -0.39 -0.04 1.67 1.41 3h5oA1 ARG 245 HG3 0.20 0.10 -0.08 -0.04 1.67 1.85 3h5oA1 ARG 245 HD2 0.09 0.19 0.02 -0.04 3.22 3.47 3h5oA1 ARG 245 HD3 0.06 -0.09 -0.06 -0.04 3.22 3.09 3h5oA1 PRO 246 HA 0.02 0.13 0.44 -0.51 4.44 4.53 3h5oA1 PRO 246 HB2 0.02 -0.06 -0.01 -0.04 2.28 2.20 3h5oA1 PRO 246 HB3 0.02 0.02 0.15 -0.04 2.02 2.17 3h5oA1 PRO 246 HG2 0.03 -0.08 0.06 -0.04 2.03 1.99 3h5oA1 PRO 246 HG3 0.02 0.20 0.08 -0.04 2.03 2.29 3h5oA1 PRO 246 HD2 0.05 -0.03 0.13 -0.04 3.68 3.78 3h5oA1 PRO 246 HD3 0.05 0.35 -0.39 -0.04 3.65 3.62 3h5oA1 ASP 247 H 0.06 0.00 -0.54 -0.55 8.40 7.38 3h5oA1 ASP 247 HA 0.04 0.14 0.46 -0.75 4.63 4.51 3h5oA1 ASP 247 HB2 0.04 -0.01 0.07 -0.04 2.71 2.77 3h5oA1 ASP 247 HB3 0.04 -0.04 0.03 -0.04 2.70 2.68 3h5oA1 CYS 248 H 0.09 0.48 -0.27 -0.55 8.50 8.26 3h5oA1 CYS 248 HA 0.12 0.01 0.53 -0.75 4.58 4.48 3h5oA1 CYS 248 HB2 0.24 -0.04 0.11 -0.04 2.97 3.23 3h5oA1 CYS 248 HB3 0.10 0.08 0.06 -0.04 2.97 3.17 3h5oA1 ASP 249 H 0.09 0.33 0.39 -0.55 8.40 8.66 3h5oA1 ASP 249 HA 0.04 0.42 1.11 -0.75 4.63 5.45 3h5oA1 ASP 249 HB2 0.03 0.12 0.24 -0.04 2.71 3.06 3h5oA1 ASP 249 HB3 0.04 0.11 0.09 -0.04 2.70 2.89 3h5oA1 ALA 250 H 0.10 0.31 0.21 -0.55 8.40 8.48 3h5oA1 ALA 250 HA 0.07 0.33 0.58 -0.75 4.34 4.57 3h5oA1 ALA 250 HB3 0.09 -0.00 -0.07 -0.04 1.41 1.39 3h5oA1 LEU 251 H 0.09 0.64 0.31 -0.55 8.37 8.87 3h5oA1 LEU 251 HA 0.17 0.19 0.85 -0.75 4.35 4.80 3h5oA1 LEU 251 HB2 0.03 -0.00 0.10 -0.04 1.64 1.74 3h5oA1 LEU 251 HB3 0.02 -0.08 -0.13 -0.04 1.64 1.41 3h5oA1 LEU 251 HG 0.05 0.04 -0.35 -0.04 1.64 1.34 3h5oA1 LEU 251 HD13 -0.07 0.01 -0.09 -0.04 0.93 0.73 3h5oA1 LEU 251 HD23 0.11 -0.01 -0.06 -0.04 0.89 0.88 3h5oA1 PHE 252 H 0.24 0.70 0.18 -0.55 8.34 8.91 3h5oA1 PHE 252 HA 0.02 0.19 0.88 -0.75 4.62 4.96 3h5oA1 PHE 252 HB2 0.15 0.01 -0.02 -0.04 3.15 3.26 3h5oA1 PHE 252 HB3 0.14 0.09 0.16 -0.04 3.06 3.41 3h5oA1 PHE 252 HD2 0.20 0.06 -0.09 -0.04 7.28 7.40 3h5oA1 PHE 252 HE2 0.22 0.04 -0.11 -0.04 7.38 7.49 3h5oA1 PHE 252 HZ -0.12 -0.11 -0.09 -0.04 7.32 6.96 3h5oA1 CYS 253 H 0.08 0.74 0.24 -0.55 8.50 9.02 3h5oA1 CYS 253 HA -0.54 0.11 0.94 -0.75 4.58 4.33 3h5oA1 CYS 253 HB2 -0.07 -0.09 0.15 -0.04 2.97 2.93 3h5oA1 CYS 253 HB3 -0.18 -0.08 0.08 -0.04 2.97 2.75 3h5oA1 CYS 254 H -0.63 0.64 0.36 -0.55 8.50 8.32 3h5oA1 CYS 254 HA -0.63 0.10 0.20 -0.75 4.58 3.50 3h5oA1 CYS 254 HB2 -0.25 -0.08 0.22 -0.04 2.97 2.82 3h5oA1 CYS 254 HB3 -0.62 0.15 0.24 -0.04 2.97 2.70 3h5oA1 ASN 255 H -0.12 0.23 -0.38 -0.55 8.53 7.72 3h5oA1 ASN 255 HA 0.13 0.21 0.68 -0.75 4.76 5.03 3h5oA1 ASN 255 HB2 -0.01 0.14 -0.13 -0.04 2.88 2.84 3h5oA1 ASN 255 HB3 -0.03 -0.08 0.02 -0.04 2.79 2.66 3h5oA1 ASN 255 HD21 0.02 0.10 0.09 -0.04 7.03 7.20 3h5oA1 ASN 255 HD22 0.00 0.00 0.02 -0.04 7.74 7.73 3h5oA1 ASP 256 H 0.05 0.35 0.31 -0.55 8.40 8.56 3h5oA1 ASP 256 HA 0.03 0.08 0.44 -0.75 4.63 4.42 3h5oA1 ASP 256 HB2 0.02 -0.01 0.20 -0.04 2.71 2.88 3h5oA1 ASP 256 HB3 0.02 0.11 0.01 -0.04 2.70 2.79 3h5oA1 ASP 257 H 0.01 0.07 -0.11 -0.55 8.40 7.82 3h5oA1 ASP 257 HA 0.00 0.12 0.37 -0.75 4.63 4.37 3h5oA1 ASP 257 HB2 0.00 0.02 -0.00 -0.04 2.71 2.68 3h5oA1 ASP 257 HB3 0.01 0.05 0.07 -0.04 2.70 2.80 3h5oA1 LEU 258 H -0.03 0.01 -0.18 -0.55 8.37 7.62 3h5oA1 LEU 258 HA -0.05 0.30 0.51 -0.75 4.35 4.35 3h5oA1 LEU 258 HB2 -0.09 0.03 0.12 -0.04 1.64 1.65 3h5oA1 LEU 258 HB3 -0.10 0.10 0.03 -0.04 1.64 1.63 3h5oA1 LEU 258 HG -0.07 -0.18 0.07 -0.04 1.64 1.42 3h5oA1 LEU 258 HD13 -0.16 -0.03 -0.06 -0.04 0.93 0.65 3h5oA1 LEU 258 HD23 -0.06 0.10 0.08 -0.04 0.89 0.96 3h5oA1 ALA 259 H -0.02 0.17 -0.20 -0.55 8.40 7.80 3h5oA1 ALA 259 HA -0.03 0.11 0.34 -0.75 4.34 4.01 3h5oA1 ALA 259 HB3 0.02 0.01 -0.04 -0.04 1.41 1.36 3h5oA1 ILE 260 H -0.00 0.65 -0.13 -0.55 8.25 8.21 3h5oA1 ILE 260 HA 0.00 0.06 0.37 -0.75 4.18 3.85 3h5oA1 ILE 260 HB 0.01 0.05 0.12 -0.04 1.89 2.03 3h5oA1 ILE 260 HG12 0.02 0.07 -0.09 -0.04 1.49 1.45 3h5oA1 ILE 260 HG13 0.01 -0.04 -0.03 -0.04 1.21 1.11 3h5oA1 ILE 260 HG23 0.01 -0.00 -0.15 -0.04 0.93 0.75 3h5oA1 ILE 260 HD13 0.03 -0.05 -0.26 -0.04 0.88 0.55 3h5oA1 GLY 261 H -0.02 0.47 -0.22 -0.55 8.43 8.12 3h5oA1 GLY 261 HA2 -0.01 0.02 0.35 -0.51 4.01 3.85 3h5oA1 GLY 261 HA3 -0.03 0.05 0.14 -0.51 4.01 3.67 3h5oA1 ALA 262 H -0.04 0.58 -0.19 -0.55 8.40 8.21 3h5oA1 ALA 262 HA -0.05 0.09 0.30 -0.75 4.34 3.92 3h5oA1 ALA 262 HB3 -0.06 0.03 0.03 -0.04 1.41 1.37 3h5oA1 LEU 263 H -0.02 0.65 -0.20 -0.55 8.37 8.26 3h5oA1 LEU 263 HA -0.01 0.05 0.44 -0.75 4.35 4.08 3h5oA1 LEU 263 HB2 -0.00 -0.00 0.05 -0.04 1.64 1.65 3h5oA1 LEU 263 HB3 -0.00 0.03 0.11 -0.04 1.64 1.74 3h5oA1 LEU 263 HG 0.00 0.04 -0.21 -0.04 1.64 1.43 3h5oA1 LEU 263 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 3h5oA1 LEU 263 HD23 0.00 -0.00 -0.14 -0.04 0.89 0.71 3h5oA1 ALA 264 H -0.01 0.59 -0.05 -0.55 8.40 8.39 3h5oA1 ALA 264 HA -0.00 0.05 0.44 -0.75 4.34 4.07 3h5oA1 ALA 264 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.45 3h5oA1 ARG 265 H -0.02 0.56 -0.28 -0.55 8.46 8.16 3h5oA1 ARG 265 HA -0.02 -0.03 0.45 -0.75 4.34 3.99 3h5oA1 ARG 265 HB2 -0.03 -0.05 0.12 -0.04 1.90 1.90 3h5oA1 ARG 265 HB3 -0.04 0.13 0.17 -0.04 1.80 2.01 3h5oA1 ARG 265 HG2 -0.05 0.11 0.01 -0.04 1.67 1.70 3h5oA1 ARG 265 HG3 -0.04 0.02 -0.23 -0.04 1.67 1.38 3h5oA1 ARG 265 HD2 -0.02 -0.04 0.04 -0.04 3.22 3.15 3h5oA1 ARG 265 HD3 -0.03 -0.05 0.00 -0.04 3.22 3.10 3h5oA1 SER 266 H -0.02 0.71 -0.08 -0.55 8.46 8.52 3h5oA1 SER 266 HA -0.02 -0.01 0.36 -0.75 4.49 4.06 3h5oA1 SER 266 HB2 -0.01 -0.05 -0.01 -0.04 3.95 3.83 3h5oA1 SER 266 HB3 -0.02 0.06 0.08 -0.04 3.93 4.01 3h5oA1 GLN 267 H -0.01 0.55 -0.18 -0.55 8.47 8.29 3h5oA1 GLN 267 HA -0.00 0.06 0.47 -0.75 4.36 4.14 3h5oA1 GLN 267 HB2 -0.00 0.08 0.18 -0.04 2.15 2.37 3h5oA1 GLN 267 HB3 0.00 -0.09 0.04 -0.04 2.02 1.93 3h5oA1 GLN 267 HG2 -0.00 0.23 0.10 -0.04 2.40 2.69 3h5oA1 GLN 267 HG3 0.00 0.02 0.09 -0.04 2.39 2.46 3h5oA1 GLN 267 HE21 0.00 -0.05 0.06 -0.04 6.97 6.94 3h5oA1 GLN 267 HE22 0.00 -0.04 0.02 -0.04 7.69 7.64 3h5oA1 GLN 268 H -0.01 0.57 -0.05 -0.55 8.47 8.43 3h5oA1 GLN 268 HA -0.01 -0.05 0.45 -0.75 4.36 4.00 3h5oA1 GLN 268 HB2 -0.01 0.10 0.20 -0.04 2.15 2.41 3h5oA1 GLN 268 HB3 -0.01 0.13 0.13 -0.04 2.02 2.23 3h5oA1 GLN 268 HG2 -0.01 -0.02 0.04 -0.04 2.40 2.38 3h5oA1 GLN 268 HG3 -0.01 -0.06 0.07 -0.04 2.39 2.35 3h5oA1 GLN 268 HE21 -0.01 -0.05 -0.01 -0.04 6.97 6.86 3h5oA1 GLN 268 HE22 -0.01 -0.03 -0.00 -0.04 7.69 7.61 3h5oA1 LEU 269 H -0.01 0.46 -0.41 -0.55 8.37 7.86 3h5oA1 LEU 269 HA -0.01 0.04 0.56 -0.75 4.35 4.18 3h5oA1 LEU 269 HB2 -0.02 0.08 0.07 -0.04 1.64 1.74 3h5oA1 LEU 269 HB3 -0.02 -0.06 0.11 -0.04 1.64 1.64 3h5oA1 LEU 269 HG -0.02 0.10 -0.06 -0.04 1.64 1.62 3h5oA1 LEU 269 HD13 -0.03 -0.02 -0.11 -0.04 0.93 0.73 3h5oA1 LEU 269 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.76 3h5oA1 GLY 270 H -0.01 0.59 -0.47 -0.55 8.43 7.99 3h5oA1 GLY 270 HA2 -0.00 0.01 0.30 -0.51 4.01 3.81 3h5oA1 GLY 270 HA3 -0.00 -0.04 0.45 -0.51 4.01 3.90 3h5oA1 ILE 271 H -0.01 0.58 -0.08 -0.55 8.25 8.19 3h5oA1 ILE 271 HA -0.00 0.09 0.71 -0.75 4.18 4.22 3h5oA1 ILE 271 HB -0.01 -0.02 0.00 -0.04 1.89 1.83 3h5oA1 ILE 271 HG12 -0.01 0.01 -0.07 -0.04 1.49 1.38 3h5oA1 ILE 271 HG13 -0.01 0.04 -0.19 -0.04 1.21 1.01 3h5oA1 ILE 271 HG23 -0.00 -0.01 -0.25 -0.04 0.93 0.63 3h5oA1 ILE 271 HD13 -0.02 -0.01 -0.05 -0.04 0.88 0.75 3h5oA1 ALA 272 H 0.00 0.14 0.15 -0.55 8.40 8.14 3h5oA1 ALA 272 HA 0.00 0.10 0.50 -0.75 4.34 4.19 3h5oA1 ALA 272 HB3 0.00 -0.00 0.08 -0.04 1.41 1.45 3h5oA1 VAL 273 H 0.00 0.25 0.21 -0.55 8.24 8.15 3h5oA1 VAL 273 HA 0.01 0.36 0.91 -0.75 4.13 4.65 3h5oA1 VAL 273 HB 0.01 -0.07 0.17 -0.04 2.12 2.18 3h5oA1 VAL 273 HG13 0.01 0.01 0.05 -0.04 0.97 1.00 3h5oA1 VAL 273 HG23 0.00 0.08 -0.19 -0.04 0.95 0.80 3h5oA1 PRO 274 HA 0.02 0.45 0.23 -0.51 4.44 4.63 3h5oA1 PRO 274 HB2 0.01 0.12 -0.17 -0.04 2.28 2.20 3h5oA1 PRO 274 HB3 0.02 0.02 -0.00 -0.04 2.02 2.02 3h5oA1 PRO 274 HG2 0.01 0.07 -0.44 -0.04 2.03 1.64 3h5oA1 PRO 274 HG3 0.02 -0.02 -0.38 -0.04 2.03 1.61 3h5oA1 PRO 274 HD2 0.01 -0.01 0.02 -0.04 3.68 3.66 3h5oA1 PRO 274 HD3 0.01 0.15 0.60 -0.04 3.65 4.37 3h5oA1 GLU 275 H 0.01 0.01 -0.40 -0.55 8.60 7.67 3h5oA1 GLU 275 HA 0.01 0.09 0.11 -0.75 4.29 3.74 3h5oA1 GLU 275 HB2 0.01 -0.10 -0.03 -0.04 2.09 1.92 3h5oA1 GLU 275 HB3 0.00 0.03 -0.06 -0.04 1.99 1.92 3h5oA1 GLU 275 HG2 0.00 -0.02 -0.03 -0.04 2.34 2.24 3h5oA1 GLU 275 HG3 0.00 0.05 -0.05 -0.04 2.34 2.30 3h5oA1 ARG 276 H 0.01 0.30 -0.05 -0.55 8.46 8.17 3h5oA1 ARG 276 HA 0.01 0.13 0.91 -0.75 4.34 4.63 3h5oA1 ARG 276 HB2 0.01 -0.12 0.12 -0.04 1.90 1.87 3h5oA1 ARG 276 HB3 0.01 0.01 0.18 -0.04 1.80 1.96 3h5oA1 ARG 276 HG2 0.01 0.11 -0.26 -0.04 1.67 1.50 3h5oA1 ARG 276 HG3 0.01 -0.02 0.08 -0.04 1.67 1.70 3h5oA1 ARG 276 HD2 0.01 -0.08 0.04 -0.04 3.22 3.15 3h5oA1 ARG 276 HD3 0.00 -0.07 0.00 -0.04 3.22 3.12 3h5oA1 LEU 277 H 0.01 0.30 -0.07 -0.55 8.37 8.07 3h5oA1 LEU 277 HA 0.03 0.31 0.82 -0.75 4.35 4.76 3h5oA1 LEU 277 HB2 0.01 0.09 -0.26 -0.04 1.64 1.44 3h5oA1 LEU 277 HB3 0.01 -0.08 -0.08 -0.04 1.64 1.44 3h5oA1 LEU 277 HG 0.02 0.02 -0.48 -0.04 1.64 1.17 3h5oA1 LEU 277 HD13 0.04 0.01 -0.40 -0.04 0.93 0.53 3h5oA1 LEU 277 HD23 -0.01 -0.03 -0.18 -0.04 0.89 0.63 3h5oA1 ALA 278 H 0.04 0.57 0.30 -0.55 8.40 8.76 3h5oA1 ALA 278 HA 0.03 0.20 1.02 -0.75 4.34 4.84 3h5oA1 ALA 278 HB3 0.04 -0.00 0.19 -0.04 1.41 1.59 3h5oA1 ILE 279 H 0.04 0.57 0.23 -0.55 8.25 8.54 3h5oA1 ILE 279 HA 0.07 0.18 1.03 -0.75 4.18 4.70 3h5oA1 ILE 279 HB 0.02 -0.00 0.06 -0.04 1.89 1.92 3h5oA1 ILE 279 HG12 0.02 0.01 -0.12 -0.04 1.49 1.36 3h5oA1 ILE 279 HG13 0.02 0.04 -0.63 -0.04 1.21 0.60 3h5oA1 ILE 279 HG23 0.02 -0.02 -0.14 -0.04 0.93 0.75 3h5oA1 ILE 279 HD13 -0.01 -0.01 -0.22 -0.04 0.88 0.60 3h5oA1 ALA 280 H 0.12 0.71 0.39 -0.55 8.40 9.07 3h5oA1 ALA 280 HA 0.07 0.27 0.82 -0.75 4.34 4.75 3h5oA1 ALA 280 HB3 0.12 -0.02 -0.06 -0.04 1.41 1.41 3h5oA1 GLY 281 H 0.09 0.56 0.32 -0.55 8.43 8.86 3h5oA1 GLY 281 HA2 0.13 0.19 0.81 -0.51 4.01 4.63 3h5oA1 GLY 281 HA3 0.09 -0.12 0.32 -0.51 4.01 3.78 3h5oA1 PHE 282 H 0.15 0.10 0.03 -0.55 8.34 8.07 3h5oA1 PHE 282 HA 0.08 -0.03 0.66 -0.75 4.62 4.58 3h5oA1 PHE 282 HB2 0.23 0.29 -0.38 -0.04 3.15 3.26 3h5oA1 PHE 282 HB3 0.05 0.03 -0.26 -0.04 3.06 2.84 3h5oA1 PHE 282 HD2 0.18 0.05 -0.03 -0.04 7.28 7.44 3h5oA1 PHE 282 HE2 0.12 -0.04 -0.10 -0.04 7.38 7.32 3h5oA1 PHE 282 HZ 0.21 -0.04 -0.02 -0.04 7.32 7.43 3h5oA1 ASN 283 H -0.59 0.47 0.27 -0.55 8.53 8.13 3h5oA1 ASN 283 HA -0.28 0.03 0.50 -0.75 4.76 4.26 3h5oA1 ASN 283 HB2 0.01 0.18 0.68 -0.04 2.88 3.72 3h5oA1 ASN 283 HB3 -0.05 0.00 0.11 -0.04 2.79 2.81 3h5oA1 ASN 283 HD21 0.20 0.02 0.02 -0.04 7.03 7.23 3h5oA1 ASN 283 HD22 0.10 -0.07 0.09 -0.04 7.74 7.82 3h5oA1 ASP 284 H -0.08 -0.02 -0.37 -0.55 8.40 7.39 3h5oA1 ASP 284 HA -0.05 0.03 0.20 -0.75 4.63 4.06 3h5oA1 ASP 284 HB2 -0.11 -0.08 -0.47 -0.04 2.71 2.01 3h5oA1 ASP 284 HB3 -0.09 0.12 0.29 -0.04 2.70 2.99 3h5oA1 LEU 285 H -0.02 -0.04 -0.03 -0.55 8.37 7.73 3h5oA1 LEU 285 HA -0.01 0.13 0.51 -0.75 4.35 4.23 3h5oA1 LEU 285 HB2 0.02 -0.04 0.00 -0.04 1.64 1.58 3h5oA1 LEU 285 HB3 0.01 0.05 0.08 -0.04 1.64 1.75 3h5oA1 LEU 285 HG -0.00 -0.09 0.14 -0.04 1.64 1.65 3h5oA1 LEU 285 HD13 0.01 0.01 0.08 -0.04 0.93 0.98 3h5oA1 LEU 285 HD23 -0.04 0.03 -0.03 -0.04 0.89 0.81 3h5oA1 GLN 286 H 0.04 0.11 0.13 -0.55 8.47 8.21 3h5oA1 GLN 286 HA 0.12 0.10 0.27 -0.75 4.36 4.09 3h5oA1 GLN 286 HB2 0.06 -0.03 0.16 -0.04 2.15 2.29 3h5oA1 GLN 286 HB3 0.08 0.04 0.05 -0.04 2.02 2.16 3h5oA1 GLN 286 HG2 0.21 0.01 -0.01 -0.04 2.40 2.57 3h5oA1 GLN 286 HG3 0.11 0.01 0.05 -0.04 2.39 2.51 3h5oA1 GLN 286 HE21 -0.05 0.02 -0.02 -0.04 6.97 6.88 3h5oA1 GLN 286 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 3h5oA1 PRO 287 HA 0.25 0.13 0.21 -0.51 4.44 4.52 3h5oA1 PRO 287 HB2 0.06 0.02 -0.17 -0.04 2.28 2.16 3h5oA1 PRO 287 HB3 0.08 0.10 0.00 -0.04 2.02 2.17 3h5oA1 PRO 287 HG2 0.04 0.02 -0.05 -0.04 2.03 2.00 3h5oA1 PRO 287 HG3 0.06 0.07 -0.02 -0.04 2.03 2.11 3h5oA1 PRO 287 HD2 0.05 -0.01 -0.35 -0.04 3.68 3.32 3h5oA1 PRO 287 HD3 0.06 0.01 0.02 -0.04 3.65 3.70 3h5oA1 ALA 288 H 0.05 0.51 -0.48 -0.55 8.40 7.92 3h5oA1 ALA 288 HA 0.00 0.05 0.27 -0.75 4.34 3.91 3h5oA1 ALA 288 HB3 -0.03 0.00 -0.02 -0.04 1.41 1.32 3h5oA1 ALA 289 H -0.13 0.26 -0.10 -0.55 8.40 7.89 3h5oA1 ALA 289 HA -0.31 0.04 0.42 -0.75 4.34 3.73 3h5oA1 ALA 289 HB3 -0.69 0.02 0.05 -0.04 1.41 0.76 3h5oA1 TRP 290 H 0.00 0.13 -0.72 -0.55 7.97 6.84 3h5oA1 TRP 290 HA -0.01 0.19 0.65 -0.75 4.62 4.70 3h5oA1 TRP 290 HB2 -0.01 -0.02 0.06 -0.04 3.23 3.22 3h5oA1 TRP 290 HB3 -0.00 -0.02 0.12 -0.04 3.23 3.29 3h5oA1 TRP 290 HD1 -0.01 0.22 -0.02 -0.04 7.22 7.37 3h5oA1 TRP 290 HE1 -0.01 -0.03 -0.03 -0.04 10.20 10.09 3h5oA1 TRP 290 HE3 -0.00 0.05 -0.03 -0.04 7.59 7.56 3h5oA1 TRP 290 HZ2 -0.01 -0.02 -0.04 -0.04 7.44 7.33 3h5oA1 TRP 290 HZ3 -0.00 -0.00 -0.03 -0.04 7.13 7.06 3h5oA1 TRP 290 HH2 -0.01 -0.01 -0.03 -0.04 7.19 7.10 3h5oA1 CYS 291 H -0.01 0.19 -0.42 -0.55 8.50 7.70 3h5oA1 CYS 291 HA 0.07 0.11 0.78 -0.75 4.58 4.79 3h5oA1 CYS 291 HB2 -0.00 -0.01 -0.01 -0.04 2.97 2.90 3h5oA1 CYS 291 HB3 0.02 0.06 -0.11 -0.04 2.97 2.89 3h5oA1 THR 292 H 0.03 0.20 -0.02 -0.55 8.28 7.94 3h5oA1 THR 292 HA 0.01 0.07 0.68 -0.75 4.39 4.40 3h5oA1 THR 292 HB 0.03 -0.01 0.12 -0.04 4.32 4.42 3h5oA1 THR 292 HG23 0.02 0.00 -0.05 -0.04 1.22 1.15 3h5oA1 PRO 293 HA -0.00 0.08 0.34 -0.51 4.44 4.34 3h5oA1 PRO 293 HB2 -0.01 -0.04 -0.15 -0.04 2.28 2.04 3h5oA1 PRO 293 HB3 -0.00 0.03 0.05 -0.04 2.02 2.06 3h5oA1 PRO 293 HG2 -0.00 -0.03 -0.05 -0.04 2.03 1.90 3h5oA1 PRO 293 HG3 0.00 0.14 0.01 -0.04 2.03 2.15 3h5oA1 PRO 293 HD2 0.00 0.08 0.21 -0.04 3.68 3.92 3h5oA1 PRO 293 HD3 0.00 0.12 0.23 -0.04 3.65 3.96 3h5oA1 PRO 294 HA -0.07 0.13 0.44 -0.51 4.44 4.43 3h5oA1 PRO 294 HB2 -0.10 -0.27 0.08 -0.04 2.28 1.96 3h5oA1 PRO 294 HB3 -0.18 0.15 0.19 -0.04 2.02 2.14 3h5oA1 PRO 294 HG2 -0.09 -0.03 0.15 -0.04 2.03 2.03 3h5oA1 PRO 294 HG3 -0.10 0.21 0.19 -0.04 2.03 2.29 3h5oA1 PRO 294 HD2 -0.03 -0.01 0.24 -0.04 3.68 3.83 3h5oA1 PRO 294 HD3 -0.02 0.13 0.25 -0.04 3.65 3.97 3h5oA1 LEU 295 H -0.07 0.56 0.19 -0.55 8.37 8.51 3h5oA1 LEU 295 HA -0.02 0.12 0.49 -0.75 4.35 4.19 3h5oA1 LEU 295 HB2 -0.01 0.08 -0.00 -0.04 1.64 1.67 3h5oA1 LEU 295 HB3 -0.03 -0.04 0.14 -0.04 1.64 1.67 3h5oA1 LEU 295 HG -0.00 -0.01 -0.49 -0.04 1.64 1.10 3h5oA1 LEU 295 HD13 0.02 -0.00 -0.17 -0.04 0.93 0.74 3h5oA1 LEU 295 HD23 0.01 -0.07 -0.11 -0.04 0.89 0.68 3h5oA1 THR 296 H -0.01 0.22 0.18 -0.55 8.28 8.13 3h5oA1 THR 296 HA -0.06 0.09 0.61 -0.75 4.39 4.28 3h5oA1 THR 296 HB 0.03 0.25 0.18 -0.04 4.32 4.74 3h5oA1 THR 296 HG23 -0.07 0.02 -0.06 -0.04 1.22 1.07 3h5oA1 THR 297 H -0.07 0.37 0.25 -0.55 8.28 8.27 3h5oA1 THR 297 HA 0.02 0.13 0.45 -0.75 4.39 4.23 3h5oA1 THR 297 HB -0.01 0.15 -0.46 -0.04 4.32 3.95 3h5oA1 THR 297 HG23 -0.07 0.04 -0.26 -0.04 1.22 0.89 3h5oA1 VAL 298 H -0.14 -0.03 -0.04 -0.55 8.24 7.48 3h5oA1 VAL 298 HA -0.14 0.32 1.03 -0.75 4.13 4.59 3h5oA1 VAL 298 HB -0.87 -0.25 0.16 -0.04 2.12 1.13 3h5oA1 VAL 298 HG13 -0.36 0.02 -0.29 -0.04 0.97 0.29 3h5oA1 VAL 298 HG23 -0.05 0.05 -0.11 -0.04 0.95 0.80 3h5oA1 ALA 299 H -0.12 0.55 0.19 -0.55 8.40 8.47 3h5oA1 ALA 299 HA -0.16 0.15 0.45 -0.75 4.34 4.02 3h5oA1 ALA 299 HB3 -0.10 0.01 0.07 -0.04 1.41 1.35 3h5oA1 THR 300 H -0.22 0.39 0.30 -0.55 8.28 8.20 3h5oA1 THR 300 HA -0.49 0.25 0.87 -0.75 4.39 4.26 3h5oA1 THR 300 HB -0.38 0.02 0.03 -0.04 4.32 3.95 3h5oA1 THR 300 HG23 -0.50 0.01 -0.08 -0.04 1.22 0.62 3h5oA1 PRO 301 HA -0.08 0.10 0.28 -0.51 4.44 4.24 3h5oA1 PRO 301 HB2 -0.05 -0.10 0.16 -0.04 2.28 2.25 3h5oA1 PRO 301 HB3 -0.08 0.10 0.05 -0.04 2.02 2.05 3h5oA1 PRO 301 HG2 -0.08 -0.01 -0.07 -0.04 2.03 1.83 3h5oA1 PRO 301 HG3 -0.16 0.27 -0.09 -0.04 2.03 2.01 3h5oA1 PRO 301 HD2 -0.35 0.02 -0.05 -0.04 3.68 3.26 3h5oA1 PRO 301 HD3 -0.64 0.20 0.27 -0.04 3.65 3.44 3h5oA1 ARG 302 H -0.04 0.66 -0.09 -0.55 8.46 8.43 3h5oA1 ARG 302 HA 0.09 0.08 0.17 -0.75 4.34 3.92 3h5oA1 ARG 302 HB2 -0.01 0.03 0.14 -0.04 1.90 2.03 3h5oA1 ARG 302 HB3 0.04 -0.05 0.07 -0.04 1.80 1.82 3h5oA1 ARG 302 HG2 0.06 -0.02 -0.00 -0.04 1.67 1.66 3h5oA1 ARG 302 HG3 -0.00 -0.05 -0.10 -0.04 1.67 1.48 3h5oA1 ARG 302 HD2 -0.13 0.32 0.17 -0.04 3.22 3.54 3h5oA1 ARG 302 HD3 -0.06 -0.10 0.07 -0.04 3.22 3.09 3h5oA1 ARG 303 H 0.01 0.15 -0.19 -0.55 8.46 7.88 3h5oA1 ARG 303 HA 0.05 0.20 0.33 -0.75 4.34 4.16 3h5oA1 ARG 303 HB2 0.02 -0.03 0.07 -0.04 1.90 1.92 3h5oA1 ARG 303 HB3 0.02 -0.01 0.05 -0.04 1.80 1.82 3h5oA1 ARG 303 HG2 0.04 -0.02 -0.19 -0.04 1.67 1.45 3h5oA1 ARG 303 HG3 0.03 0.09 0.07 -0.04 1.67 1.82 3h5oA1 ARG 303 HD2 0.02 -0.02 -0.00 -0.04 3.22 3.17 3h5oA1 ARG 303 HD3 0.02 0.03 -0.05 -0.04 3.22 3.18 3h5oA1 ASP 304 H 0.02 0.13 -0.15 -0.55 8.40 7.85 3h5oA1 ASP 304 HA 0.11 0.05 0.43 -0.75 4.63 4.46 3h5oA1 ASP 304 HB2 -0.02 0.09 0.10 -0.04 2.71 2.83 3h5oA1 ASP 304 HB3 -0.01 0.03 0.05 -0.04 2.70 2.72 3h5oA1 ILE 305 H 0.05 0.45 -0.32 -0.55 8.25 7.88 3h5oA1 ILE 305 HA 0.05 0.06 0.48 -0.75 4.18 4.02 3h5oA1 ILE 305 HB 0.11 0.06 0.02 -0.04 1.89 2.04 3h5oA1 ILE 305 HG12 0.12 0.00 -0.17 -0.04 1.49 1.40 3h5oA1 ILE 305 HG13 0.07 0.10 -0.13 -0.04 1.21 1.21 3h5oA1 ILE 305 HG23 0.13 0.00 -0.22 -0.04 0.93 0.80 3h5oA1 ILE 305 HD13 0.28 -0.03 -0.22 -0.04 0.88 0.88 3h5oA1 GLY 306 H 0.08 0.33 -0.18 -0.55 8.43 8.11 3h5oA1 GLY 306 HA2 0.06 0.05 0.47 -0.51 4.01 4.08 3h5oA1 GLY 306 HA3 0.06 0.14 0.40 -0.51 4.01 4.10 3h5oA1 VAL 307 H 0.08 0.50 -0.07 -0.55 8.24 8.20 3h5oA1 VAL 307 HA 0.03 0.15 0.31 -0.75 4.13 3.87 3h5oA1 VAL 307 HB 0.14 -0.01 0.16 -0.04 2.12 2.37 3h5oA1 VAL 307 HG13 -0.01 0.00 -0.17 -0.04 0.97 0.75 3h5oA1 VAL 307 HG23 0.04 0.03 0.05 -0.04 0.95 1.03 3h5oA1 HIS 308 H 0.28 0.61 -0.08 -0.55 8.41 8.68 3h5oA1 HIS 308 HA 0.01 0.00 0.40 -0.75 4.63 4.29 3h5oA1 HIS 308 HB2 0.04 0.12 0.16 -0.04 3.26 3.53 3h5oA1 HIS 308 HB3 0.03 -0.04 -0.02 -0.04 3.20 3.12 3h5oA1 HIS 308 HD2 0.02 0.04 0.12 -0.04 6.97 7.10 3h5oA1 HIS 308 HE1 0.01 -0.00 -0.03 -0.04 7.75 7.69 3h5oA1 ALA 309 H 0.11 0.47 -0.38 -0.55 8.40 8.05 3h5oA1 ALA 309 HA 0.06 0.01 0.34 -0.75 4.34 3.99 3h5oA1 ALA 309 HB3 0.04 0.01 0.07 -0.04 1.41 1.49 3h5oA1 ALA 310 H 0.02 0.53 -0.19 -0.55 8.40 8.21 3h5oA1 ALA 310 HA -0.05 0.04 0.48 -0.75 4.34 4.04 3h5oA1 ALA 310 HB3 -0.03 0.01 0.12 -0.04 1.41 1.47 3h5oA1 LYS 311 H -0.03 0.62 0.01 -0.55 8.42 8.47 3h5oA1 LYS 311 HA -0.05 0.03 0.35 -0.75 4.32 3.90 3h5oA1 LYS 311 HB2 -0.07 0.08 0.16 -0.04 1.87 1.99 3h5oA1 LYS 311 HB3 -0.07 -0.05 -0.04 -0.04 1.79 1.59 3h5oA1 LYS 311 HG2 -0.06 -0.00 0.03 -0.04 1.46 1.39 3h5oA1 LYS 311 HG3 -0.06 0.03 0.05 -0.04 1.46 1.45 3h5oA1 LYS 311 HD2 -0.17 -0.03 -0.11 -0.04 1.69 1.34 3h5oA1 LYS 311 HD3 -0.16 -0.03 -0.02 -0.04 1.68 1.43 3h5oA1 LYS 311 HE2 -0.10 -0.03 -0.03 -0.04 2.99 2.79 3h5oA1 LYS 311 HE3 -0.06 0.02 -0.01 -0.04 2.99 2.90 3h5oA1 ALA 312 H -0.01 0.49 -0.38 -0.55 8.40 7.96 3h5oA1 ALA 312 HA -0.01 -0.03 0.40 -0.75 4.34 3.94 3h5oA1 ALA 312 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 3h5oA1 LEU 313 H -0.04 0.44 -0.19 -0.55 8.37 8.04 3h5oA1 LEU 313 HA -0.04 0.04 0.46 -0.75 4.35 4.06 3h5oA1 LEU 313 HB2 -0.05 0.01 0.04 -0.04 1.64 1.59 3h5oA1 LEU 313 HB3 -0.09 0.06 0.09 -0.04 1.64 1.66 3h5oA1 LEU 313 HG -0.09 0.03 -0.30 -0.04 1.64 1.24 3h5oA1 LEU 313 HD13 -0.05 0.00 -0.20 -0.04 0.93 0.63 3h5oA1 LEU 313 HD23 -0.09 -0.04 -0.29 -0.04 0.89 0.43 3h5oA1 LEU 314 H -0.10 0.63 -0.08 -0.55 8.37 8.28 3h5oA1 LEU 314 HA -0.17 0.05 0.38 -0.75 4.35 3.86 3h5oA1 LEU 314 HB2 -0.09 0.12 0.09 -0.04 1.64 1.72 3h5oA1 LEU 314 HB3 -0.07 -0.01 -0.09 -0.04 1.64 1.43 3h5oA1 LEU 314 HG -0.13 -0.01 -0.08 -0.04 1.64 1.38 3h5oA1 LEU 314 HD13 -0.37 0.01 -0.03 -0.04 0.93 0.49 3h5oA1 LEU 314 HD23 -0.31 0.00 -0.12 -0.04 0.89 0.42 3h5oA1 GLN 315 H -0.04 0.37 -0.33 -0.55 8.47 7.92 3h5oA1 GLN 315 HA -0.01 0.05 0.31 -0.75 4.36 3.95 3h5oA1 GLN 315 HB2 -0.01 0.10 0.01 -0.04 2.15 2.20 3h5oA1 GLN 315 HB3 -0.00 -0.06 -0.27 -0.04 2.02 1.64 3h5oA1 GLN 315 HG2 -0.01 -0.02 -0.06 -0.04 2.40 2.27 3h5oA1 GLN 315 HG3 -0.02 0.07 -0.02 -0.04 2.39 2.38 3h5oA1 GLN 315 HE21 -0.00 0.06 -0.12 -0.04 6.97 6.87 3h5oA1 GLN 315 HE22 -0.00 -0.06 -0.33 -0.04 7.69 7.26 3h5oA1 LEU 316 H -0.02 0.35 -0.28 -0.55 8.37 7.87 3h5oA1 LEU 316 HA 0.00 0.08 0.48 -0.75 4.35 4.16 3h5oA1 LEU 316 HB2 -0.01 0.13 0.23 -0.04 1.64 1.95 3h5oA1 LEU 316 HB3 -0.01 0.02 0.05 -0.04 1.64 1.66 3h5oA1 LEU 316 HG 0.01 -0.02 0.10 -0.04 1.64 1.69 3h5oA1 LEU 316 HD13 0.01 0.03 0.10 -0.04 0.93 1.03 3h5oA1 LEU 316 HD23 0.01 -0.05 0.05 -0.04 0.89 0.86 3h5oA1 ILE 317 H -0.02 0.58 -0.15 -0.55 8.25 8.11 3h5oA1 ILE 317 HA 0.01 0.07 0.55 -0.75 4.18 4.05 3h5oA1 ILE 317 HB -0.01 0.12 0.15 -0.04 1.89 2.10 3h5oA1 ILE 317 HG12 -0.00 0.13 0.04 -0.04 1.49 1.62 3h5oA1 ILE 317 HG13 -0.05 0.15 0.00 -0.04 1.21 1.28 3h5oA1 ILE 317 HG23 0.08 -0.01 -0.04 -0.04 0.93 0.91 3h5oA1 ILE 317 HD13 -0.06 -0.06 -0.19 -0.04 0.88 0.53 3h5oA1 ASP 318 H 0.00 0.41 -0.28 -0.55 8.40 7.98 3h5oA1 ASP 318 HA 0.02 0.08 0.64 -0.75 4.63 4.62 3h5oA1 ASP 318 HB2 0.01 0.02 0.09 -0.04 2.71 2.78 3h5oA1 ASP 318 HB3 0.02 -0.09 0.16 -0.04 2.70 2.75 3h5oA1 GLY 319 H 0.01 0.36 -0.91 -0.55 8.43 7.34 3h5oA1 GLY 319 HA2 0.01 0.08 0.34 -0.51 4.01 3.93 3h5oA1 GLY 319 HA3 0.01 -0.10 0.34 -0.51 4.01 3.74 3h5oA1 GLU 320 H 0.01 0.47 -0.04 -0.55 8.60 8.49 3h5oA1 GLU 320 HA 0.01 0.12 0.87 -0.75 4.29 4.52 3h5oA1 GLU 321 H 0.01 0.12 0.06 -0.55 8.60 8.25 3h5oA1 GLU 321 HA 0.01 0.20 0.80 -0.75 4.29 4.54 3h5oA1 PRO 322 HA 0.01 0.03 0.35 -0.51 4.44 4.31 3h5oA1 PRO 322 HB2 0.03 0.10 -0.11 -0.04 2.28 2.26 3h5oA1 PRO 322 HB3 0.02 -0.05 0.13 -0.04 2.02 2.08 3h5oA1 PRO 322 HG2 0.02 0.01 0.06 -0.04 2.03 2.08 3h5oA1 PRO 322 HG3 0.01 0.19 0.07 -0.04 2.03 2.26 3h5oA1 PRO 322 HD2 0.02 0.02 0.12 -0.04 3.68 3.80 3h5oA1 PRO 322 HD3 0.01 0.44 0.24 -0.04 3.65 4.30 3h5oA1 ALA 323 H 0.01 0.09 0.11 -0.55 8.40 8.07 3h5oA1 ALA 323 HA 0.01 0.08 0.39 -0.75 4.34 4.08 3h5oA1 ALA 323 HB3 0.02 -0.01 0.08 -0.04 1.41 1.46 3h5oA1 SER 324 H 0.04 0.16 -0.14 -0.55 8.46 7.97 3h5oA1 SER 324 HA 0.03 0.21 0.65 -0.75 4.49 4.63 3h5oA1 SER 324 HB2 0.07 -0.03 -0.10 -0.04 3.95 3.84 3h5oA1 SER 324 HB3 0.05 -0.16 -0.14 -0.04 3.93 3.63 3h5oA1 ARG 325 H 0.03 0.17 0.10 -0.55 8.46 8.21 3h5oA1 ARG 325 HA 0.04 0.18 0.79 -0.75 4.34 4.60 3h5oA1 ARG 325 HB2 0.03 -0.02 0.09 -0.04 1.90 1.96 3h5oA1 ARG 325 HB3 0.03 -0.00 -0.02 -0.04 1.80 1.77 3h5oA1 ARG 325 HG2 0.04 0.17 0.04 -0.04 1.67 1.87 3h5oA1 ARG 325 HG3 0.04 -0.04 0.14 -0.04 1.67 1.78 3h5oA1 ARG 325 HD2 0.03 -0.01 -0.04 -0.04 3.22 3.16 3h5oA1 ARG 325 HD3 0.03 -0.04 0.01 -0.04 3.22 3.18 3h5oA1 ARG 326 H 0.04 -0.01 -0.21 -0.55 8.46 7.73 3h5oA1 ARG 326 HA 0.05 0.22 0.75 -0.75 4.34 4.61 3h5oA1 ARG 326 HB2 0.03 0.10 -0.21 -0.04 1.90 1.78 3h5oA1 ARG 326 HB3 0.03 -0.06 0.12 -0.04 1.80 1.85 3h5oA1 ARG 326 HG2 0.03 -0.09 -0.15 -0.04 1.67 1.42 3h5oA1 ARG 326 HG3 0.03 0.02 -0.02 -0.04 1.67 1.65 3h5oA1 ARG 326 HD2 0.02 0.03 -0.01 -0.04 3.22 3.22 3h5oA1 ARG 326 HD3 0.02 -0.05 -0.01 -0.04 3.22 3.14 3h5oA1 ALA 327 H 0.06 0.71 0.16 -0.55 8.40 8.78 3h5oA1 ALA 327 HA 0.05 0.10 0.61 -0.75 4.34 4.34 3h5oA1 ALA 327 HB3 0.07 0.01 0.07 -0.04 1.41 1.52 3h5oA1 ASP 328 H 0.04 0.26 0.17 -0.55 8.40 8.33 3h5oA1 ASP 328 HA 0.09 0.13 0.60 -0.75 4.63 4.70 3h5oA1 ASP 328 HB2 0.06 0.05 0.01 -0.04 2.71 2.79 3h5oA1 ASP 328 HB3 0.04 0.06 0.22 -0.04 2.70 2.97 3h5oA1 LEU 329 H 0.09 0.73 0.35 -0.55 8.37 8.99 3h5oA1 LEU 329 HA -0.04 0.13 0.61 -0.75 4.35 4.29 3h5oA1 LEU 329 HB2 -0.00 0.05 0.07 -0.04 1.64 1.71 3h5oA1 LEU 329 HB3 -0.10 -0.05 0.12 -0.04 1.64 1.57 3h5oA1 LEU 329 HG -0.10 0.08 -0.01 -0.04 1.64 1.57 3h5oA1 LEU 329 HD13 -0.34 -0.01 -0.18 -0.04 0.93 0.36 3h5oA1 LEU 329 HD23 -0.33 -0.01 -0.21 -0.04 0.89 0.30 3h5oA1 GLY 330 H 0.12 -0.06 -0.23 -0.55 8.43 7.71 3h5oA1 GLY 330 HA2 0.09 -0.11 0.31 -0.51 4.01 3.79 3h5oA1 GLY 330 HA3 -0.12 0.12 0.37 -0.51 4.01 3.87 3h5oA1 PHE 331 H -0.54 0.32 0.25 -0.55 8.34 7.81 3h5oA1 PHE 331 HA -0.26 0.17 0.64 -0.75 4.62 4.41 3h5oA1 PHE 331 HB2 -0.27 0.12 -0.01 -0.04 3.15 2.95 3h5oA1 PHE 331 HB3 -0.44 -0.01 -0.18 -0.04 3.06 2.40 3h5oA1 PHE 331 HD2 0.03 -0.03 -0.37 -0.04 7.28 6.86 3h5oA1 PHE 331 HE2 0.06 -0.02 -0.11 -0.04 7.38 7.27 3h5oA1 PHE 331 HZ 0.06 0.07 -0.29 -0.04 7.32 7.11 3h5oA1 ARG 332 H -0.02 0.52 0.27 -0.55 8.46 8.68 3h5oA1 ARG 332 HA -0.08 0.19 0.97 -0.75 4.34 4.67 3h5oA1 ARG 332 HB2 -0.07 -0.08 0.09 -0.04 1.90 1.80 3h5oA1 ARG 332 HB3 -0.06 0.15 0.06 -0.04 1.80 1.90 3h5oA1 ARG 332 HG2 -0.10 0.06 -0.03 -0.04 1.67 1.56 3h5oA1 ARG 332 HG3 -0.09 -0.06 -0.17 -0.04 1.67 1.30 3h5oA1 ARG 332 HD2 -0.06 0.00 -0.03 -0.04 3.22 3.09 3h5oA1 ARG 332 HD3 -0.06 -0.05 -0.04 -0.04 3.22 3.03 3h5oA1 LEU 333 H 0.01 0.19 0.07 -0.55 8.37 8.08 3h5oA1 LEU 333 HA -0.04 0.14 0.73 -0.75 4.35 4.43 3h5oA1 LEU 333 HB2 -0.02 -0.01 0.09 -0.04 1.64 1.66 3h5oA1 LEU 333 HB3 -0.12 0.12 0.00 -0.04 1.64 1.60 3h5oA1 LEU 333 HG -0.08 0.05 -0.04 -0.04 1.64 1.53 3h5oA1 LEU 333 HD13 0.10 -0.02 -0.14 -0.04 0.93 0.83 3h5oA1 LEU 333 HD23 0.04 0.01 -0.19 -0.04 0.89 0.71 3h5oA1 LEU 335 HA -0.19 -0.16 0.31 -0.75 4.35 3.55 3h5oA1 LEU 335 HB2 -0.11 0.01 0.05 -0.04 1.64 1.55 3h5oA1 LEU 335 HB3 -0.08 0.05 -0.09 -0.04 1.64 1.48 3h5oA1 LEU 335 HG -0.45 0.06 -0.07 -0.04 1.64 1.14 3h5oA1 LEU 335 HD13 -0.54 -0.04 -0.11 -0.04 0.93 0.19 3h5oA1 LEU 335 HD23 -0.08 0.01 -0.08 -0.04 0.89 0.70 3h5oA1 ARG 336 H -0.06 0.03 0.13 -0.55 8.46 8.01 3h5oA1 ARG 336 HA -0.06 0.29 0.84 -0.75 4.34 4.65 3h5oA1 ARG 336 HB2 -0.06 -0.10 -0.53 -0.04 1.90 1.17 3h5oA1 ARG 336 HB3 -0.08 -0.06 -0.13 -0.04 1.80 1.50 3h5oA1 ARG 336 HG2 -0.10 0.19 -0.38 -0.04 1.67 1.34 3h5oA1 ARG 336 HG3 -0.09 -0.06 -0.40 -0.04 1.67 1.08 3h5oA1 ARG 336 HD2 -0.11 0.23 -0.34 -0.04 3.22 2.96 3h5oA1 ARG 336 HD3 -0.15 -0.01 -0.14 -0.04 3.22 2.87 3h5oA1 ARG 337 H -0.04 0.22 0.12 -0.55 8.46 8.21 3h5oA1 ARG 337 HA -0.00 0.13 0.32 -0.75 4.34 4.03 3h5oA1 ARG 337 HB2 -0.03 -0.01 0.20 -0.04 1.90 2.02 3h5oA1 ARG 337 HB3 -0.01 0.05 0.02 -0.04 1.80 1.82 3h5oA1 ARG 337 HG2 -0.00 -0.10 0.12 -0.04 1.67 1.65 3h5oA1 ARG 337 HG3 -0.01 0.26 0.04 -0.04 1.67 1.93 3h5oA1 ARG 337 HD2 -0.01 0.01 0.04 -0.04 3.22 3.23 3h5oA1 ARG 337 HD3 -0.02 -0.01 0.08 -0.04 3.22 3.23 3h5oA1 SER 338 H -0.01 0.34 -0.16 -0.55 8.46 8.09 3h5oA1 SER 338 HA 0.01 0.13 0.30 -0.75 4.49 4.17 3h5oA1 SER 338 HB2 0.01 0.01 0.13 -0.04 3.95 4.07 3h5oA1 SER 338 HB3 -0.00 0.25 -0.01 -0.04 3.93 4.13 3h5oA1 SER 339 H 0.04 0.09 -0.34 -0.55 8.46 7.71 3h5oA1 SER 339 HA 0.05 0.18 0.92 -0.75 4.49 4.89 3h5oA1 SER 339 HB2 0.16 0.05 0.02 -0.04 3.95 4.15 3h5oA1 SER 339 HB3 0.12 0.01 -0.09 -0.04 3.93 3.93 3h5oA1 GLU 340 H 0.05 0.18 0.14 -0.55 8.60 8.42 3h5oA1 GLU 340 HA 0.04 0.24 0.82 -0.75 4.29 4.64 3h5oA1 GLU 340 HB2 0.03 0.02 -0.13 -0.04 2.09 1.97 3h5oA1 GLU 340 HB3 0.04 -0.01 0.01 -0.04 1.99 1.98 3h5oA1 GLU 340 HG2 0.20 0.06 -0.23 -0.04 2.34 2.33 3h5oA1 GLU 340 HG3 0.10 -0.07 -0.11 -0.04 2.34 2.22 3h5oA1 GLY 341 H 0.02 0.36 0.09 -0.55 8.43 8.35 3h5oA1 GLY 341 HA2 0.01 0.14 0.28 -0.51 4.01 3.92 3h5oA1 GLY 341 HA3 0.01 0.11 0.16 -0.51 4.01 3.78