============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. PHE 3 1.000 77.860 26.038 94.048 -99.200 -91.000 HIS 10 0.900 75.149 48.377 100.924 -99.200 -91.000 PHE 18 1.000 66.982 49.067 103.264 -99.200 -91.000 PHE 44 1.000 61.778 48.950 103.593 -99.200 -91.000 PHE 47 1.000 55.797 39.342 103.072 -99.200 -91.000 HIS 51 0.900 60.911 39.166 93.832 -99.200 -91.000 PHE 54 1.000 73.080 35.253 96.637 -99.200 -91.000 TYR 55 0.840 68.960 37.209 88.381 -99.200 -91.000 HIS 56 0.900 75.489 33.500 91.209 -99.200 -91.000 PHE 57 1.000 73.010 29.376 94.411 -99.200 -91.000 PHE 60 1.000 70.680 28.449 83.209 -99.200 -91.000 TYR 68 0.840 72.236 33.873 85.478 -99.200 -91.000 HIS 70 0.900 81.151 29.882 80.911 -99.200 -91.000 TYR 77 0.840 75.849 37.330 87.359 -99.200 -91.000 TYR 85 0.840 57.119 47.909 93.721 -99.200 -91.000 PHE 95 1.000 70.309 42.125 93.172 -99.200 -91.000 TYR 97 0.840 75.782 38.310 92.775 -99.200 -91.000 TYR 99 0.840 81.125 34.506 92.038 -99.200 -91.000 PHE 101 1.000 86.345 24.585 97.410 -99.200 -91.000 HIS 113 0.900 63.827 56.957 93.496 -99.200 -91.000 PHE 115 1.000 58.489 52.101 97.129 -99.200 -91.000 PHE 122 1.000 56.211 53.675 103.550 -99.200 -91.000 TYR 148 0.840 60.995 40.258 86.666 -99.200 -91.000 PHE 152 1.000 55.801 43.086 96.911 -99.200 -91.000 PHE 159 1.000 46.802 39.479 92.609 -99.200 -91.000 TYR 160 0.840 52.469 48.243 95.838 -99.200 -91.000 PHE 170 1.000 76.124 37.275 82.064 -99.200 -91.000 HIS 175 0.900 78.682 27.751 77.664 -99.200 -91.000 PHE 178 1.000 70.712 32.732 77.988 -99.200 -91.000 PHE 185 1.000 59.907 33.364 77.482 -99.200 -91.000 HIS 187 0.900 57.687 29.579 87.765 -99.200 -91.000 HIS 194 0.900 60.405 37.748 104.411 -99.200 -91.000 TYR 204 0.840 61.637 25.612 95.579 -99.200 -91.000 PHE 208 1.000 59.825 28.844 80.948 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dd7B1 THR 2 HA -0.03 -0.07 0.25 -0.75 4.39 3.78 2dd7B1 THR 2 HB 0.16 -0.11 0.20 -0.04 4.32 4.53 2dd7B1 THR 2 HG23 0.53 0.04 -0.08 -0.04 1.22 1.67 2dd7B1 THR 3 H -0.41 0.10 0.04 -0.55 8.28 7.46 2dd7B1 THR 3 HA 0.05 0.30 0.64 -0.75 4.39 4.63 2dd7B1 THR 3 HB -0.12 -0.08 0.05 -0.04 4.32 4.13 2dd7B1 THR 3 HG23 -0.06 -0.02 -0.11 -0.04 1.22 0.98 2dd7B1 PHE 4 H 0.28 0.78 0.42 -0.55 8.34 9.26 2dd7B1 PHE 4 HA -0.04 0.23 1.10 -0.75 4.62 5.16 2dd7B1 PHE 4 HB2 0.22 -0.05 -0.02 -0.04 3.15 3.26 2dd7B1 PHE 4 HB3 0.05 0.06 0.00 -0.04 3.06 3.13 2dd7B1 PHE 4 HD2 0.14 0.06 -0.11 -0.04 7.28 7.33 2dd7B1 PHE 4 HE2 0.04 -0.02 -0.06 -0.04 7.38 7.30 2dd7B1 PHE 4 HZ 0.01 0.00 -0.04 -0.04 7.32 7.25 2dd7B1 LYS 5 H 0.09 0.76 0.49 -0.55 8.42 9.21 2dd7B1 LYS 5 HA -0.04 0.16 0.90 -0.75 4.32 4.58 2dd7B1 LYS 5 HB2 0.02 0.07 0.32 -0.04 1.87 2.25 2dd7B1 LYS 5 HB3 -0.01 -0.02 0.08 -0.04 1.79 1.81 2dd7B1 LYS 5 HG2 -0.02 -0.02 0.06 -0.04 1.46 1.44 2dd7B1 LYS 5 HG3 -0.00 -0.01 0.06 -0.04 1.46 1.46 2dd7B1 LYS 5 HD2 -0.01 -0.02 0.06 -0.04 1.69 1.68 2dd7B1 LYS 5 HD3 -0.03 0.06 0.11 -0.04 1.68 1.78 2dd7B1 LYS 5 HE2 -0.02 -0.00 0.01 -0.04 2.99 2.94 2dd7B1 LYS 5 HE3 0.00 -0.02 0.01 -0.04 2.99 2.95 2dd7B1 ILE 6 H -0.10 0.71 0.44 -0.55 8.25 8.75 2dd7B1 ILE 6 HA -0.20 0.25 1.07 -0.75 4.18 4.54 2dd7B1 ILE 6 HB -0.28 -0.08 -0.18 -0.04 1.89 1.30 2dd7B1 ILE 6 HG12 -0.57 0.02 -0.12 -0.04 1.49 0.77 2dd7B1 ILE 6 HG13 -0.36 -0.05 -0.51 -0.04 1.21 0.26 2dd7B1 ILE 6 HG23 -0.75 0.00 -0.22 -0.04 0.93 -0.07 2dd7B1 ILE 6 HD13 -0.86 0.01 -0.34 -0.04 0.88 -0.34 2dd7B1 GLU 7 H 0.00 0.67 0.48 -0.55 8.60 9.20 2dd7B1 GLU 7 HA 0.03 0.20 1.16 -0.75 4.29 4.93 2dd7B1 GLU 7 HB2 0.04 -0.04 0.11 -0.04 2.09 2.16 2dd7B1 GLU 7 HB3 0.04 0.02 0.09 -0.04 1.99 2.11 2dd7B1 GLU 7 HG2 0.01 0.07 0.12 -0.04 2.34 2.50 2dd7B1 GLU 7 HG3 0.01 -0.05 -0.25 -0.04 2.34 2.00 2dd7B1 SER 8 H 0.09 0.68 0.41 -0.55 8.46 9.10 2dd7B1 SER 8 HA 0.14 0.27 0.90 -0.75 4.49 5.05 2dd7B1 SER 8 HB2 0.45 0.06 -0.19 -0.04 3.95 4.23 2dd7B1 SER 8 HB3 0.21 -0.05 -0.19 -0.04 3.93 3.85 2dd7B1 ARG 9 H 0.05 0.48 0.25 -0.55 8.46 8.69 2dd7B1 ARG 9 HA 0.06 0.28 1.01 -0.75 4.34 4.94 2dd7B1 ARG 9 HB2 0.03 -0.01 0.07 -0.04 1.90 1.95 2dd7B1 ARG 9 HB3 0.05 -0.02 0.22 -0.04 1.80 2.00 2dd7B1 ARG 9 HG2 0.14 -0.05 -0.25 -0.04 1.67 1.46 2dd7B1 ARG 9 HG3 0.04 0.14 0.06 -0.04 1.67 1.88 2dd7B1 ARG 9 HD2 -0.02 -0.01 0.00 -0.04 3.22 3.14 2dd7B1 ARG 9 HD3 -0.05 -0.03 -0.01 -0.04 3.22 3.10 2dd7B1 ILE 10 H 0.07 0.52 0.25 -0.55 8.25 8.53 2dd7B1 ILE 10 HA -0.07 0.31 1.01 -0.75 4.18 4.67 2dd7B1 ILE 10 HB 0.11 -0.10 0.06 -0.04 1.89 1.93 2dd7B1 ILE 10 HG12 0.00 0.09 -0.17 -0.04 1.49 1.37 2dd7B1 ILE 10 HG13 0.05 -0.07 -0.33 -0.04 1.21 0.81 2dd7B1 ILE 10 HG23 0.16 -0.01 -0.23 -0.04 0.93 0.82 2dd7B1 ILE 10 HD13 0.09 -0.01 -0.36 -0.04 0.88 0.57 2dd7B1 HIS 11 H -0.46 0.73 0.46 -0.55 8.41 8.59 2dd7B1 HIS 11 HA -0.30 0.24 0.95 -0.75 4.63 4.76 2dd7B1 HIS 11 HB2 -0.16 0.00 0.15 -0.04 3.26 3.21 2dd7B1 HIS 11 HB3 -0.11 0.01 -0.08 -0.04 3.20 2.98 2dd7B1 HIS 11 HD2 -0.09 0.06 -0.19 -0.04 6.97 6.71 2dd7B1 HIS 11 HE1 -0.10 -0.02 -0.05 -0.04 7.75 7.54 2dd7B1 GLY 12 H -0.47 0.53 0.40 -0.55 8.43 8.35 2dd7B1 GLY 12 HA2 -0.17 -0.03 0.38 -0.51 4.01 3.68 2dd7B1 GLY 12 HA3 -0.35 0.34 0.82 -0.51 4.01 4.31 2dd7B1 ASN 13 H -0.08 0.47 0.41 -0.55 8.53 8.79 2dd7B1 ASN 13 HA 0.17 0.23 0.62 -0.75 4.76 5.03 2dd7B1 ASN 13 HB2 0.10 -0.03 -0.67 -0.04 2.88 2.24 2dd7B1 ASN 13 HB3 -0.00 0.06 -0.42 -0.04 2.79 2.39 2dd7B1 ASN 13 HD21 0.02 0.01 -0.05 -0.04 7.03 6.96 2dd7B1 ASN 13 HD22 -0.01 0.01 -0.14 -0.04 7.74 7.56 2dd7B1 LEU 14 H 0.32 0.70 0.18 -0.55 8.37 9.01 2dd7B1 LEU 14 HA 0.12 0.17 1.04 -0.75 4.35 4.93 2dd7B1 LEU 14 HB2 -0.26 0.02 -0.12 -0.04 1.64 1.24 2dd7B1 LEU 14 HB3 -0.09 0.05 0.06 -0.04 1.64 1.62 2dd7B1 LEU 14 HG -0.09 -0.07 -0.04 -0.04 1.64 1.40 2dd7B1 LEU 14 HD13 -1.36 -0.01 -0.12 -0.04 0.93 -0.60 2dd7B1 LEU 14 HD23 -0.14 0.01 -0.30 -0.04 0.89 0.41 2dd7B1 ASN 15 H 0.17 0.73 0.24 -0.55 8.53 9.12 2dd7B1 ASN 15 HA 0.16 -0.04 0.41 -0.75 4.76 4.53 2dd7B1 ASN 15 HB2 0.19 0.18 -0.15 -0.04 2.88 3.06 2dd7B1 ASN 15 HB3 0.12 0.04 0.25 -0.04 2.79 3.16 2dd7B1 ASN 15 HD21 0.40 0.42 0.05 -0.04 7.03 7.86 2dd7B1 ASN 15 HD22 0.23 0.02 -0.02 -0.04 7.74 7.93 2dd7B1 GLY 16 H 0.11 0.07 -0.43 -0.55 8.43 7.64 2dd7B1 GLY 16 HA2 0.06 -0.01 0.22 -0.51 4.01 3.77 2dd7B1 GLY 16 HA3 0.06 0.17 0.54 -0.51 4.01 4.27 2dd7B1 GLU 17 H 0.14 0.47 -0.36 -0.55 8.60 8.29 2dd7B1 GLU 17 HA 0.09 0.13 0.86 -0.75 4.29 4.61 2dd7B1 GLU 17 HB2 0.10 0.01 0.05 -0.04 2.09 2.21 2dd7B1 GLU 17 HB3 0.18 0.02 0.17 -0.04 1.99 2.32 2dd7B1 GLU 17 HG2 0.16 0.11 -0.14 -0.04 2.34 2.43 2dd7B1 GLU 17 HG3 0.09 -0.01 0.06 -0.04 2.34 2.43 2dd7B1 LYS 18 H 0.08 0.14 0.20 -0.55 8.42 8.28 2dd7B1 LYS 18 HA 0.04 0.16 0.72 -0.75 4.32 4.48 2dd7B1 LYS 18 HB2 0.04 -0.04 0.13 -0.04 1.87 1.96 2dd7B1 LYS 18 HB3 -0.01 0.05 0.12 -0.04 1.79 1.91 2dd7B1 LYS 18 HG2 -0.01 0.02 0.01 -0.04 1.46 1.44 2dd7B1 LYS 18 HG3 0.02 0.01 0.09 -0.04 1.46 1.54 2dd7B1 LYS 18 HD2 0.00 -0.01 0.04 -0.04 1.69 1.67 2dd7B1 LYS 18 HD3 -0.02 0.01 0.03 -0.04 1.68 1.67 2dd7B1 LYS 18 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 2dd7B1 LYS 18 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2dd7B1 PHE 19 H -0.25 0.61 0.41 -0.55 8.34 8.56 2dd7B1 PHE 19 HA 0.02 0.16 0.64 -0.75 4.62 4.69 2dd7B1 PHE 19 HB2 -0.00 -0.01 0.07 -0.04 3.15 3.17 2dd7B1 PHE 19 HB3 0.09 0.08 -0.16 -0.04 3.06 3.02 2dd7B1 PHE 19 HD2 0.13 0.07 -0.28 -0.04 7.28 7.15 2dd7B1 PHE 19 HE2 0.06 -0.02 -0.40 -0.04 7.38 6.97 2dd7B1 PHE 19 HZ 0.05 0.00 -0.27 -0.04 7.32 7.06 2dd7B1 GLU 20 H 0.19 0.30 0.26 -0.55 8.60 8.79 2dd7B1 GLU 20 HA 0.04 0.32 0.88 -0.75 4.29 4.78 2dd7B1 GLU 20 HB2 -0.01 0.03 -0.08 -0.04 2.09 1.99 2dd7B1 GLU 20 HB3 0.03 -0.06 0.09 -0.04 1.99 2.01 2dd7B1 GLU 20 HG2 0.03 0.02 -0.13 -0.04 2.34 2.22 2dd7B1 GLU 20 HG3 0.03 0.07 0.11 -0.04 2.34 2.50 2dd7B1 LEU 21 H 0.09 0.77 0.43 -0.55 8.37 9.11 2dd7B1 LEU 21 HA 0.04 0.34 0.98 -0.75 4.35 4.96 2dd7B1 LEU 21 HB2 0.09 -0.07 -0.02 -0.04 1.64 1.59 2dd7B1 LEU 21 HB3 0.04 0.00 -0.15 -0.04 1.64 1.49 2dd7B1 LEU 21 HG 0.02 0.06 -0.26 -0.04 1.64 1.42 2dd7B1 LEU 21 HD13 0.19 -0.07 -0.40 -0.04 0.93 0.61 2dd7B1 LEU 21 HD23 -0.05 -0.01 -0.25 -0.04 0.89 0.54 2dd7B1 VAL 22 H 0.03 0.55 0.41 -0.55 8.24 8.68 2dd7B1 VAL 22 HA 0.04 0.30 1.10 -0.75 4.13 4.81 2dd7B1 VAL 22 HB 0.02 0.02 0.19 -0.04 2.12 2.31 2dd7B1 VAL 22 HG13 0.02 -0.02 -0.13 -0.04 0.97 0.80 2dd7B1 VAL 22 HG23 0.01 0.00 0.02 -0.04 0.95 0.95 2dd7B1 GLY 23 H 0.04 0.55 0.48 -0.55 8.43 8.95 2dd7B1 GLY 23 HA2 0.02 -0.01 0.50 -0.51 4.01 4.01 2dd7B1 GLY 23 HA3 0.03 0.25 0.90 -0.51 4.01 4.68 2dd7B1 GLY 24 H 0.02 0.55 0.49 -0.55 8.43 8.95 2dd7B1 GLY 24 HA2 0.02 -0.04 0.38 -0.51 4.01 3.86 2dd7B1 GLY 24 HA3 -0.00 0.15 0.73 -0.51 4.01 4.37 2dd7B1 GLY 25 H -0.08 0.73 0.50 -0.55 8.43 9.03 2dd7B1 GLY 25 HA2 -0.05 -0.02 0.51 -0.51 4.01 3.94 2dd7B1 GLY 25 HA3 -0.08 0.29 0.74 -0.51 4.01 4.46 2dd7B1 VAL 26 H -0.14 0.40 0.41 -0.55 8.24 8.36 2dd7B1 VAL 26 HA -0.17 0.27 1.20 -0.75 4.13 4.68 2dd7B1 VAL 26 HB -0.10 0.08 0.11 -0.04 2.12 2.17 2dd7B1 VAL 26 HG13 -0.06 -0.02 -0.13 -0.04 0.97 0.71 2dd7B1 VAL 26 HG23 -0.09 -0.02 -0.01 -0.04 0.95 0.78 2dd7B1 GLY 27 H -0.25 0.55 0.36 -0.55 8.43 8.55 2dd7B1 GLY 27 HA2 -0.58 0.25 1.13 -0.51 4.01 4.30 2dd7B1 GLY 27 HA3 -1.88 -0.02 0.32 -0.51 4.01 1.91 2dd7B1 GLU 28 H -0.08 0.91 0.41 -0.55 8.60 9.30 2dd7B1 GLU 28 HA 0.33 -0.01 0.39 -0.75 4.29 4.25 2dd7B1 GLU 28 HB2 0.10 0.22 0.14 -0.04 2.09 2.52 2dd7B1 GLU 28 HB3 0.04 -0.03 -0.12 -0.04 1.99 1.84 2dd7B1 GLU 28 HG2 0.02 0.04 -0.06 -0.04 2.34 2.30 2dd7B1 GLU 28 HG3 0.09 0.11 -0.30 -0.04 2.34 2.20 2dd7B1 GLU 29 H 0.23 0.17 0.08 -0.55 8.60 8.53 2dd7B1 GLU 29 HA 0.25 0.02 0.31 -0.75 4.29 4.12 2dd7B1 GLU 29 HB2 0.15 0.03 0.20 -0.04 2.09 2.43 2dd7B1 GLU 29 HB3 0.16 0.00 0.02 -0.04 1.99 2.13 2dd7B1 GLU 29 HG2 0.22 -0.05 0.07 -0.04 2.34 2.53 2dd7B1 GLU 29 HG3 0.14 0.01 0.09 -0.04 2.34 2.54 2dd7B1 GLY 30 H 0.23 0.13 -0.27 -0.55 8.43 7.98 2dd7B1 GLY 30 HA2 0.17 0.02 0.51 -0.51 4.01 4.20 2dd7B1 GLY 30 HA3 0.16 0.05 0.64 -0.51 4.01 4.35 2dd7B1 ARG 31 H 0.13 0.58 -0.04 -0.55 8.46 8.58 2dd7B1 ARG 31 HA -0.17 0.33 0.98 -0.75 4.34 4.72 2dd7B1 ARG 31 HB2 -0.04 0.04 -0.15 -0.04 1.90 1.71 2dd7B1 ARG 31 HB3 -0.01 -0.05 -0.11 -0.04 1.80 1.59 2dd7B1 ARG 31 HG2 -0.20 -0.01 -0.28 -0.04 1.67 1.13 2dd7B1 ARG 31 HG3 -0.64 0.01 0.04 -0.04 1.67 1.04 2dd7B1 ARG 31 HD2 0.10 -0.01 -0.08 -0.04 3.22 3.20 2dd7B1 ARG 31 HD3 -0.01 -0.02 -0.12 -0.04 3.22 3.03 2dd7B1 LEU 32 H -0.22 0.49 0.44 -0.55 8.37 8.53 2dd7B1 LEU 32 HA -0.30 0.21 0.97 -0.75 4.35 4.48 2dd7B1 LEU 32 HB2 -0.34 0.03 0.06 -0.04 1.64 1.35 2dd7B1 LEU 32 HB3 -0.21 0.00 -0.12 -0.04 1.64 1.28 2dd7B1 LEU 32 HG 0.02 -0.03 -0.06 -0.04 1.64 1.52 2dd7B1 LEU 32 HD13 0.02 -0.01 -0.49 -0.04 0.93 0.41 2dd7B1 LEU 32 HD23 0.29 0.01 -0.28 -0.04 0.89 0.87 2dd7B1 GLU 33 H -0.20 0.68 0.40 -0.55 8.60 8.94 2dd7B1 GLU 33 HA -0.06 0.30 1.09 -0.75 4.29 4.87 2dd7B1 GLU 33 HB2 -0.09 -0.00 -0.03 -0.04 2.09 1.94 2dd7B1 GLU 33 HB3 -0.08 -0.09 0.19 -0.04 1.99 1.97 2dd7B1 GLU 33 HG2 -0.03 -0.03 -0.10 -0.04 2.34 2.14 2dd7B1 GLU 33 HG3 -0.03 0.09 0.08 -0.04 2.34 2.44 2dd7B1 ILE 34 H 0.00 0.67 0.38 -0.55 8.25 8.76 2dd7B1 ILE 34 HA -0.02 0.20 0.76 -0.75 4.18 4.36 2dd7B1 ILE 34 HB -0.00 0.04 -0.36 -0.04 1.89 1.53 2dd7B1 ILE 34 HG12 0.08 -0.05 -0.37 -0.04 1.49 1.10 2dd7B1 ILE 34 HG13 0.04 0.03 -0.12 -0.04 1.21 1.12 2dd7B1 ILE 34 HG23 0.10 0.01 -0.18 -0.04 0.93 0.81 2dd7B1 ILE 34 HD13 0.19 0.02 -0.26 -0.04 0.88 0.79 2dd7B1 GLU 35 H 0.01 0.62 0.39 -0.55 8.60 9.07 2dd7B1 GLU 35 HA 0.03 0.31 1.11 -0.75 4.29 4.99 2dd7B1 GLU 35 HB2 0.01 -0.01 0.21 -0.04 2.09 2.25 2dd7B1 GLU 35 HB3 0.01 0.02 0.12 -0.04 1.99 2.10 2dd7B1 GLU 35 HG2 0.02 0.02 0.06 -0.04 2.34 2.40 2dd7B1 GLU 35 HG3 0.00 -0.07 -0.23 -0.04 2.34 2.00 2dd7B1 MET 36 H 0.02 0.68 0.40 -0.55 8.47 9.01 2dd7B1 MET 36 HA 0.02 0.25 0.99 -0.75 4.52 5.02 2dd7B1 MET 36 HB2 0.01 -0.07 -0.13 -0.04 2.15 1.92 2dd7B1 MET 36 HB3 0.03 -0.01 -0.18 -0.04 2.03 1.83 2dd7B1 MET 36 HG2 0.05 -0.01 -0.37 -0.04 2.63 2.27 2dd7B1 MET 36 HG3 0.06 -0.09 -0.76 -0.04 2.56 1.73 2dd7B1 MET 36 HE3 0.07 -0.02 -0.46 -0.04 2.10 1.66 2dd7B1 LYS 37 H 0.01 0.61 0.46 -0.55 8.42 8.94 2dd7B1 LYS 37 HA -0.02 0.20 1.21 -0.75 4.32 4.95 2dd7B1 LYS 37 HB2 -0.01 0.12 0.19 -0.04 1.87 2.13 2dd7B1 LYS 37 HB3 -0.01 -0.07 0.10 -0.04 1.79 1.77 2dd7B1 LYS 37 HG2 -0.00 -0.04 0.04 -0.04 1.46 1.41 2dd7B1 LYS 37 HG3 0.00 0.03 0.19 -0.04 1.46 1.65 2dd7B1 LYS 37 HD2 0.01 -0.09 -0.01 -0.04 1.69 1.56 2dd7B1 LYS 37 HD3 -0.00 0.14 -0.06 -0.04 1.68 1.71 2dd7B1 LYS 37 HE2 0.00 -0.02 0.01 -0.04 2.99 2.93 2dd7B1 LYS 37 HE3 0.01 -0.00 0.02 -0.04 2.99 2.97 2dd7B1 THR 38 H -0.03 0.44 0.34 -0.55 8.28 8.48 2dd7B1 THR 38 HA 0.02 0.19 0.82 -0.75 4.39 4.66 2dd7B1 THR 38 HB -0.01 0.17 0.20 -0.04 4.32 4.65 2dd7B1 THR 38 HG23 -0.08 -0.04 0.08 -0.04 1.22 1.14 2dd7B1 LYS 39 H 0.03 0.51 0.43 -0.55 8.42 8.84 2dd7B1 LYS 39 HA 0.00 0.13 0.90 -0.75 4.32 4.60 2dd7B1 LYS 39 HB2 0.02 -0.01 0.12 -0.04 1.87 1.95 2dd7B1 LYS 39 HB3 0.00 -0.03 0.07 -0.04 1.79 1.79 2dd7B1 LYS 39 HG2 0.01 0.07 -0.15 -0.04 1.46 1.35 2dd7B1 LYS 39 HG3 0.02 0.02 -0.16 -0.04 1.46 1.30 2dd7B1 LYS 39 HD2 0.00 -0.00 -0.06 -0.04 1.69 1.59 2dd7B1 LYS 39 HD3 -0.00 -0.02 -0.05 -0.04 1.68 1.57 2dd7B1 LYS 39 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.95 2dd7B1 LYS 39 HE3 0.00 0.02 0.00 -0.04 2.99 2.97 2dd7B1 ASP 40 H 0.00 0.14 0.10 -0.55 8.40 8.09 2dd7B1 ASP 40 HA 0.00 -0.02 0.42 -0.75 4.63 4.28 2dd7B1 ASP 40 HB2 0.01 0.25 0.23 -0.04 2.71 3.16 2dd7B1 ASP 40 HB3 0.01 -0.03 0.03 -0.04 2.70 2.67 2dd7B1 LYS 41 H 0.00 0.57 -0.16 -0.55 8.42 8.28 2dd7B1 LYS 41 HA -0.01 0.06 0.52 -0.75 4.32 4.13 2dd7B1 LYS 41 HB2 -0.01 0.01 0.12 -0.04 1.87 1.96 2dd7B1 LYS 41 HB3 0.00 0.03 -0.19 -0.04 1.79 1.59 2dd7B1 LYS 41 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.41 2dd7B1 LYS 41 HG3 0.01 0.10 -0.07 -0.04 1.46 1.45 2dd7B1 LYS 41 HD2 0.01 -0.02 -0.06 -0.04 1.69 1.57 2dd7B1 LYS 41 HD3 0.02 -0.07 -0.09 -0.04 1.68 1.49 2dd7B1 LYS 41 HE2 0.04 -0.02 0.00 -0.04 2.99 2.97 2dd7B1 LYS 41 HE3 0.03 -0.07 -0.00 -0.04 2.99 2.91 2dd7B1 PRO 42 HA -0.07 0.15 0.51 -0.51 4.44 4.52 2dd7B1 PRO 42 HB2 -0.05 0.08 -0.03 -0.04 2.28 2.24 2dd7B1 PRO 42 HB3 -0.06 -0.11 -0.01 -0.04 2.02 1.80 2dd7B1 PRO 42 HG2 -0.03 0.02 0.04 -0.04 2.03 2.02 2dd7B1 PRO 42 HG3 -0.03 -0.00 -0.01 -0.04 2.03 1.95 2dd7B1 PRO 42 HD2 -0.02 0.11 0.16 -0.04 3.68 3.89 2dd7B1 PRO 42 HD3 -0.02 0.11 0.18 -0.04 3.65 3.89 2dd7B1 LEU 43 H -0.17 0.51 0.36 -0.55 8.37 8.52 2dd7B1 LEU 43 HA -0.29 0.07 0.50 -0.75 4.35 3.88 2dd7B1 LEU 43 HB2 -0.40 -0.01 0.19 -0.04 1.64 1.38 2dd7B1 LEU 43 HB3 -0.97 -0.12 0.01 -0.04 1.64 0.53 2dd7B1 LEU 43 HG -0.29 0.11 0.08 -0.04 1.64 1.51 2dd7B1 LEU 43 HD13 -0.51 -0.02 -0.10 -0.04 0.93 0.26 2dd7B1 LEU 43 HD23 -0.62 -0.00 -0.06 -0.04 0.89 0.17 2dd7B1 ALA 44 H -0.25 0.13 0.13 -0.55 8.40 7.87 2dd7B1 ALA 44 HA -0.02 0.18 0.64 -0.75 4.34 4.38 2dd7B1 ALA 44 HB3 0.10 0.01 0.09 -0.04 1.41 1.58 2dd7B1 PHE 45 H -0.59 0.12 -0.31 -0.55 8.34 7.00 2dd7B1 PHE 45 HA -0.02 0.28 0.62 -0.75 4.62 4.74 2dd7B1 PHE 45 HB2 -0.45 -0.11 0.04 -0.04 3.15 2.60 2dd7B1 PHE 45 HB3 -0.10 0.09 -0.21 -0.04 3.06 2.80 2dd7B1 PHE 45 HD2 -0.21 0.09 -0.27 -0.04 7.28 6.85 2dd7B1 PHE 45 HE2 -0.43 0.02 -0.19 -0.04 7.38 6.73 2dd7B1 PHE 45 HZ -1.56 0.03 -0.22 -0.04 7.32 5.53 2dd7B1 SER 46 H -0.04 0.37 0.24 -0.55 8.46 8.48 2dd7B1 SER 46 HA -0.02 0.16 0.39 -0.75 4.49 4.26 2dd7B1 SER 46 HB2 -0.09 0.07 0.16 -0.04 3.95 4.04 2dd7B1 SER 46 HB3 -0.14 -0.09 0.11 -0.04 3.93 3.77 2dd7B1 PRO 47 HA -0.29 0.12 0.37 -0.51 4.44 4.12 2dd7B1 PRO 47 HB2 -0.59 -0.01 -0.08 -0.04 2.28 1.57 2dd7B1 PRO 47 HB3 -0.29 0.15 0.03 -0.04 2.02 1.87 2dd7B1 PRO 47 HG2 -0.21 -0.02 -0.09 -0.04 2.03 1.67 2dd7B1 PRO 47 HG3 -0.09 0.07 -0.27 -0.04 2.03 1.70 2dd7B1 PRO 47 HD2 0.06 0.05 0.15 -0.04 3.68 3.90 2dd7B1 PRO 47 HD3 -0.12 0.25 0.09 -0.04 3.65 3.83 2dd7B1 PHE 48 H 0.18 0.13 -0.45 -0.55 8.34 7.64 2dd7B1 PHE 48 HA 0.22 0.09 0.24 -0.75 4.62 4.41 2dd7B1 PHE 48 HB2 -0.23 -0.03 -0.16 -0.04 3.15 2.69 2dd7B1 PHE 48 HB3 0.07 0.01 -0.17 -0.04 3.06 2.93 2dd7B1 PHE 48 HD2 0.09 -0.09 -0.13 -0.04 7.28 7.10 2dd7B1 PHE 48 HE2 0.02 0.06 -0.08 -0.04 7.38 7.34 2dd7B1 PHE 48 HZ -0.00 0.09 -0.05 -0.04 7.32 7.32 2dd7B1 LEU 49 H 0.00 0.44 -0.55 -0.55 8.37 7.71 2dd7B1 LEU 49 HA 0.26 0.05 0.27 -0.75 4.35 4.17 2dd7B1 LEU 49 HB2 -0.21 -0.09 -0.03 -0.04 1.64 1.26 2dd7B1 LEU 49 HB3 0.04 0.16 -0.12 -0.04 1.64 1.68 2dd7B1 LEU 49 HG -0.10 0.03 -0.17 -0.04 1.64 1.36 2dd7B1 LEU 49 HD13 -0.05 -0.01 -0.09 -0.04 0.93 0.73 2dd7B1 LEU 49 HD23 -0.91 -0.01 -0.14 -0.04 0.89 -0.21 2dd7B1 LEU 50 H 0.02 0.47 -0.56 -0.55 8.37 7.75 2dd7B1 LEU 50 HA 0.11 0.18 0.65 -0.75 4.35 4.54 2dd7B1 LEU 50 HB2 -0.09 0.15 -0.10 -0.04 1.64 1.55 2dd7B1 LEU 50 HB3 0.03 -0.02 -0.09 -0.04 1.64 1.52 2dd7B1 LEU 50 HG 0.06 -0.03 -0.25 -0.04 1.64 1.39 2dd7B1 LEU 50 HD13 -0.19 0.00 -0.19 -0.04 0.93 0.52 2dd7B1 LEU 50 HD23 0.09 0.02 -0.29 -0.04 0.89 0.66 2dd7B1 SER 51 H 0.15 0.31 -0.38 -0.55 8.46 8.00 2dd7B1 SER 51 HA 0.18 0.07 0.22 -0.75 4.49 4.21 2dd7B1 SER 51 HB2 0.30 0.08 0.01 -0.04 3.95 4.30 2dd7B1 SER 51 HB3 0.36 0.02 -0.14 -0.04 3.93 4.13 2dd7B1 HIS 52 H 0.28 0.17 -0.36 -0.55 8.41 7.95 2dd7B1 HIS 52 HA 0.17 0.14 0.27 -0.75 4.63 4.46 2dd7B1 HIS 52 HB2 0.21 0.01 -0.18 -0.04 3.26 3.26 2dd7B1 HIS 52 HB3 0.20 0.03 -0.11 -0.04 3.20 3.28 2dd7B1 HIS 52 HD2 0.17 -0.08 -0.39 -0.04 6.97 6.62 2dd7B1 HIS 52 HE1 0.01 0.05 -0.15 -0.04 7.75 7.62 2dd7B1 CYS 53 H 0.24 0.19 -0.85 -0.55 8.50 7.53 2dd7B1 CYS 53 HA 0.36 0.09 0.46 -0.75 4.58 4.73 2dd7B1 CYS 53 HB2 0.13 0.13 -0.07 -0.04 2.97 3.12 2dd7B1 CYS 53 HB3 0.06 -0.03 -0.14 -0.04 2.97 2.82 2dd7B1 MET 54 H 0.20 0.34 -0.42 -0.55 8.47 8.04 2dd7B1 MET 54 HA 0.17 0.07 0.19 -0.75 4.52 4.20 2dd7B1 MET 54 HB2 0.17 0.17 -0.04 -0.04 2.15 2.40 2dd7B1 MET 54 HB3 0.16 -0.05 -0.17 -0.04 2.03 1.92 2dd7B1 MET 54 HG2 0.08 -0.05 -0.27 -0.04 2.63 2.34 2dd7B1 MET 54 HG3 0.08 0.24 -0.22 -0.04 2.56 2.62 2dd7B1 MET 54 HE3 0.03 0.01 -0.26 -0.04 2.10 1.83 2dd7B1 PHE 58 HA 0.09 -0.08 0.14 -0.75 4.62 4.02 2dd7B1 PHE 58 HB2 0.41 0.03 -0.06 -0.04 3.15 3.50 2dd7B1 PHE 58 HB3 0.40 -0.11 -0.07 -0.04 3.06 3.23 2dd7B1 PHE 58 HD2 0.09 -0.02 -0.14 -0.04 7.28 7.17 2dd7B1 PHE 58 HE2 0.16 0.06 -0.13 -0.04 7.38 7.43 2dd7B1 PHE 58 HZ 0.12 0.09 -0.06 -0.04 7.32 7.42 2dd7B1 TYR 59 H -0.29 0.16 -0.04 -0.55 8.29 7.57 2dd7B1 TYR 59 HA -0.23 0.13 0.23 -0.75 4.56 3.94 2dd7B1 TYR 59 HB2 -1.14 -0.03 -0.06 -0.04 3.06 1.79 2dd7B1 TYR 59 HB3 -1.64 -0.03 -0.08 -0.04 2.98 1.19 2dd7B1 TYR 59 HD2 -0.35 0.02 -0.20 -0.04 7.15 6.58 2dd7B1 TYR 59 HE2 -0.11 0.01 -0.16 -0.04 6.85 6.54 2dd7B1 HIS 60 H -0.14 0.07 -0.55 -0.55 8.41 7.25 2dd7B1 HIS 60 HA -0.02 -0.12 0.18 -0.75 4.63 3.93 2dd7B1 HIS 60 HB2 -1.28 0.09 -0.20 -0.04 3.26 1.84 2dd7B1 HIS 60 HB3 -0.58 -0.02 -0.11 -0.04 3.20 2.44 2dd7B1 HIS 60 HD2 -0.02 0.02 -0.25 -0.04 6.97 6.67 2dd7B1 HIS 60 HE1 -1.48 0.06 -0.11 -0.04 7.75 6.17 2dd7B1 PHE 61 H 0.04 0.41 -0.60 -0.55 8.34 7.64 2dd7B1 PHE 61 HA 0.13 0.13 0.62 -0.75 4.62 4.74 2dd7B1 PHE 61 HB2 0.09 0.08 -0.06 -0.04 3.15 3.22 2dd7B1 PHE 61 HB3 0.06 0.18 0.09 -0.04 3.06 3.36 2dd7B1 PHE 61 HD2 0.10 0.12 -0.27 -0.04 7.28 7.19 2dd7B1 PHE 61 HE2 -0.20 0.02 -0.21 -0.04 7.38 6.95 2dd7B1 PHE 61 HZ -0.28 0.03 -0.16 -0.04 7.32 6.86 2dd7B1 ALA 62 H 0.23 0.32 -0.38 -0.55 8.40 8.02 2dd7B1 ALA 62 HA 0.14 0.25 0.88 -0.75 4.34 4.86 2dd7B1 ALA 62 HB3 0.06 -0.02 -0.11 -0.04 1.41 1.30 2dd7B1 SER 63 H 0.11 0.53 0.37 -0.55 8.46 8.92 2dd7B1 SER 63 HA 0.24 0.07 0.75 -0.75 4.49 4.79 2dd7B1 SER 63 HB2 0.13 0.03 0.08 -0.04 3.95 4.15 2dd7B1 SER 63 HB3 0.14 0.04 0.03 -0.04 3.93 4.09 2dd7B1 PHE 64 H 0.33 0.15 0.20 -0.55 8.34 8.47 2dd7B1 PHE 64 HA 0.09 0.23 0.98 -0.75 4.62 5.16 2dd7B1 PHE 64 HB2 0.03 -0.09 0.06 -0.04 3.15 3.12 2dd7B1 PHE 64 HB3 0.04 0.20 -0.03 -0.04 3.06 3.24 2dd7B1 PHE 64 HD2 0.08 0.07 -0.27 -0.04 7.28 7.12 2dd7B1 PHE 64 HE2 0.06 0.06 -0.07 -0.04 7.38 7.38 2dd7B1 PHE 64 HZ -0.22 -0.05 -0.05 -0.04 7.32 6.96 2dd7B1 PRO 65 HA 0.09 0.04 0.51 -0.51 4.44 4.57 2dd7B1 PRO 65 HB2 0.07 0.08 0.04 -0.04 2.28 2.43 2dd7B1 PRO 65 HB3 0.09 0.01 0.16 -0.04 2.02 2.25 2dd7B1 PRO 65 HG2 0.11 0.01 -0.06 -0.04 2.03 2.04 2dd7B1 PRO 65 HG3 0.07 -0.03 -0.05 -0.04 2.03 1.98 2dd7B1 PRO 65 HD2 0.25 0.02 0.12 -0.04 3.68 4.02 2dd7B1 PRO 65 HD3 0.05 0.48 0.08 -0.04 3.65 4.21 2dd7B1 LYS 66 H 0.06 0.09 0.18 -0.55 8.42 8.19 2dd7B1 LYS 66 HA 0.05 0.03 0.45 -0.75 4.32 4.09 2dd7B1 LYS 66 HB2 0.03 -0.01 0.17 -0.04 1.87 2.02 2dd7B1 LYS 66 HB3 0.03 0.01 0.02 -0.04 1.79 1.81 2dd7B1 LYS 66 HG2 0.04 0.02 0.08 -0.04 1.46 1.55 2dd7B1 LYS 66 HG3 0.04 0.01 0.12 -0.04 1.46 1.58 2dd7B1 LYS 66 HD2 0.02 0.01 0.04 -0.04 1.69 1.72 2dd7B1 LYS 66 HD3 0.02 -0.00 0.04 -0.04 1.68 1.70 2dd7B1 LYS 66 HE2 0.02 -0.00 0.00 -0.04 2.99 2.97 2dd7B1 LYS 66 HE3 0.02 -0.00 0.02 -0.04 2.99 2.99 2dd7B1 GLY 67 H 0.03 0.10 0.14 -0.55 8.43 8.16 2dd7B1 GLY 67 HA2 0.02 -0.05 0.32 -0.51 4.01 3.79 2dd7B1 GLY 67 HA3 0.02 0.20 0.76 -0.51 4.01 4.48 2dd7B1 THR 68 H 0.07 0.55 -0.15 -0.55 8.28 8.20 2dd7B1 THR 68 HA 0.04 0.15 0.87 -0.75 4.39 4.70 2dd7B1 THR 68 HB 0.24 0.03 -0.01 -0.04 4.32 4.53 2dd7B1 THR 68 HG23 0.28 0.01 -0.27 -0.04 1.22 1.21 2dd7B1 LYS 69 H -0.12 0.08 -0.02 -0.55 8.42 7.81 2dd7B1 LYS 69 HA -0.26 0.11 0.53 -0.75 4.32 3.94 2dd7B1 LYS 69 HB2 -0.53 0.02 -0.00 -0.04 1.87 1.32 2dd7B1 LYS 69 HB3 -0.94 -0.06 -0.03 -0.04 1.79 0.72 2dd7B1 LYS 69 HG2 -0.47 0.07 -0.29 -0.04 1.46 0.74 2dd7B1 LYS 69 HG3 -0.32 -0.04 0.02 -0.04 1.46 1.09 2dd7B1 LYS 69 HD2 -0.38 0.00 -0.04 -0.04 1.69 1.24 2dd7B1 LYS 69 HD3 -0.87 -0.02 -0.05 -0.04 1.68 0.69 2dd7B1 LYS 69 HE2 -0.11 -0.00 -0.05 -0.04 2.99 2.79 2dd7B1 LYS 69 HE3 -0.07 0.01 -0.03 -0.04 2.99 2.86 2dd7B1 ASN 70 H -0.45 0.16 0.13 -0.55 8.53 7.83 2dd7B1 ASN 70 HA -2.68 0.10 0.38 -0.75 4.76 1.81 2dd7B1 ASN 70 HB2 -0.35 0.13 0.18 -0.04 2.88 2.80 2dd7B1 ASN 70 HB3 -0.28 -0.06 0.22 -0.04 2.79 2.63 2dd7B1 ASN 70 HD21 0.26 0.28 0.16 -0.04 7.03 7.69 2dd7B1 ASN 70 HD22 0.20 0.09 0.15 -0.04 7.74 8.14 2dd7B1 ILE 71 H -0.94 0.25 0.23 -0.55 8.25 7.24 2dd7B1 ILE 71 HA -0.32 0.05 0.33 -0.75 4.18 3.48 2dd7B1 ILE 71 HB -0.62 -0.00 0.04 -0.04 1.89 1.27 2dd7B1 ILE 71 HG12 -0.76 -0.02 0.05 -0.04 1.49 0.72 2dd7B1 ILE 71 HG13 -1.44 -0.02 -0.23 -0.04 1.21 -0.53 2dd7B1 ILE 71 HG23 -0.56 0.05 0.05 -0.04 0.93 0.44 2dd7B1 ILE 71 HD13 -1.20 0.03 -0.10 -0.04 0.88 -0.44 2dd7B1 TYR 72 H -0.44 0.12 -0.27 -0.55 8.29 7.15 2dd7B1 TYR 72 HA -0.20 0.17 0.44 -0.75 4.56 4.21 2dd7B1 TYR 72 HB2 -0.19 0.04 -0.11 -0.04 3.06 2.76 2dd7B1 TYR 72 HB3 -0.49 -0.00 -0.16 -0.04 2.98 2.29 2dd7B1 TYR 72 HD2 -0.56 0.07 -0.19 -0.04 7.15 6.44 2dd7B1 TYR 72 HE2 -0.04 0.05 -0.14 -0.04 6.85 6.68 2dd7B1 LEU 73 H -0.04 0.14 -0.14 -0.55 8.37 7.78 2dd7B1 LEU 73 HA -0.01 0.08 0.41 -0.75 4.35 4.07 2dd7B1 LEU 73 HB2 -0.09 0.05 0.09 -0.04 1.64 1.65 2dd7B1 LEU 73 HB3 -0.06 0.03 -0.02 -0.04 1.64 1.55 2dd7B1 LEU 73 HG -0.07 -0.00 0.06 -0.04 1.64 1.59 2dd7B1 LEU 73 HD13 -0.03 0.01 0.02 -0.04 0.93 0.89 2dd7B1 LEU 73 HD23 -0.36 0.00 -0.07 -0.04 0.89 0.42 2dd7B1 HIS 74 H -0.04 0.38 -0.28 -0.55 8.41 7.93 2dd7B1 HIS 74 HA -0.07 0.05 0.35 -0.75 4.63 4.22 2dd7B1 HIS 74 HB2 -0.21 -0.01 -0.01 -0.04 3.26 3.00 2dd7B1 HIS 74 HB3 -0.14 0.04 0.04 -0.04 3.20 3.09 2dd7B1 HIS 74 HD2 0.00 0.07 -0.19 -0.04 6.97 6.81 2dd7B1 HIS 74 HE1 0.10 -0.01 -0.04 -0.04 7.75 7.76 2dd7B1 ALA 75 H 0.08 0.28 -0.45 -0.55 8.40 7.76 2dd7B1 ALA 75 HA 0.03 0.18 0.50 -0.75 4.34 4.29 2dd7B1 ALA 75 HB3 0.33 0.04 0.03 -0.04 1.41 1.78 2dd7B1 ALA 76 H -0.04 0.38 -0.30 -0.55 8.40 7.90 2dd7B1 ALA 76 HA -0.50 -0.01 0.36 -0.75 4.34 3.44 2dd7B1 ALA 76 HB3 -0.57 0.03 0.05 -0.04 1.41 0.88 2dd7B1 THR 77 H -0.18 0.30 -0.68 -0.55 8.28 7.17 2dd7B1 THR 77 HA -0.12 0.05 0.55 -0.75 4.39 4.12 2dd7B1 THR 77 HB -0.21 0.22 0.07 -0.04 4.32 4.35 2dd7B1 THR 77 HG23 -0.06 -0.03 0.08 -0.04 1.22 1.16 2dd7B1 ASN 78 H -0.12 0.43 -0.56 -0.55 8.53 7.73 2dd7B1 ASN 78 HA -0.04 -0.01 0.49 -0.75 4.76 4.46 2dd7B1 ASN 78 HB2 -0.11 0.08 -0.30 -0.04 2.88 2.51 2dd7B1 ASN 78 HB3 -0.10 -0.00 0.08 -0.04 2.79 2.73 2dd7B1 ASN 78 HD21 -0.00 -0.05 0.00 -0.04 7.03 6.94 2dd7B1 ASN 78 HD22 -0.03 0.01 -0.00 -0.04 7.74 7.68 2dd7B1 GLY 79 H 0.01 0.12 0.05 -0.55 8.43 8.07 2dd7B1 GLY 79 HA2 0.05 -0.02 0.41 -0.51 4.01 3.93 2dd7B1 GLY 79 HA3 0.06 0.06 0.43 -0.51 4.01 4.05 2dd7B1 GLY 80 H 0.06 0.75 -0.35 -0.55 8.43 8.34 2dd7B1 GLY 80 HA2 0.15 -0.04 -0.07 -0.51 4.01 3.54 2dd7B1 GLY 80 HA3 0.16 0.05 0.44 -0.51 4.01 4.15 2dd7B1 TYR 81 H -0.08 0.27 0.24 -0.55 8.29 8.17 2dd7B1 TYR 81 HA -0.09 0.20 0.78 -0.75 4.56 4.70 2dd7B1 TYR 81 HB2 -0.81 0.08 -0.17 -0.04 3.06 2.12 2dd7B1 TYR 81 HB3 -0.66 0.01 -0.29 -0.04 2.98 2.00 2dd7B1 TYR 81 HD2 -0.18 0.09 -0.31 -0.04 7.15 6.71 2dd7B1 TYR 81 HE2 -0.35 -0.01 -0.18 -0.04 6.85 6.27 2dd7B1 THR 82 H 0.04 0.60 0.40 -0.55 8.28 8.78 2dd7B1 THR 82 HA -0.08 0.23 1.07 -0.75 4.39 4.85 2dd7B1 THR 82 HB -0.00 0.09 0.21 -0.04 4.32 4.58 2dd7B1 THR 82 HG23 -0.01 -0.01 -0.02 -0.04 1.22 1.13 2dd7B1 ASN 83 H 0.07 0.53 0.38 -0.55 8.53 8.97 2dd7B1 ASN 83 HA 0.13 0.24 0.97 -0.75 4.76 5.34 2dd7B1 ASN 83 HB2 0.02 -0.02 -0.10 -0.04 2.88 2.74 2dd7B1 ASN 83 HB3 -0.07 -0.02 0.07 -0.04 2.79 2.73 2dd7B1 ASN 83 HD21 0.05 -0.01 -0.19 -0.04 7.03 6.84 2dd7B1 ASN 83 HD22 -0.75 0.03 -0.16 -0.04 7.74 6.82 2dd7B1 THR 84 H 0.12 0.40 0.28 -0.55 8.28 8.53 2dd7B1 THR 84 HA 0.10 0.26 1.18 -0.75 4.39 5.18 2dd7B1 THR 84 HB 0.06 -0.06 0.22 -0.04 4.32 4.51 2dd7B1 THR 84 HG23 0.03 0.01 -0.02 -0.04 1.22 1.20 2dd7B1 ARG 85 H 0.13 0.85 0.44 -0.55 8.46 9.32 2dd7B1 ARG 85 HA 0.10 0.32 1.23 -0.75 4.34 5.23 2dd7B1 ARG 85 HB2 0.26 -0.04 -0.07 -0.04 1.90 2.00 2dd7B1 ARG 85 HB3 0.25 -0.02 0.08 -0.04 1.80 2.07 2dd7B1 ARG 85 HG2 0.11 -0.04 -0.31 -0.04 1.67 1.39 2dd7B1 ARG 85 HG3 0.09 0.06 -0.07 -0.04 1.67 1.72 2dd7B1 ARG 85 HD2 0.28 -0.01 -0.21 -0.04 3.22 3.24 2dd7B1 ARG 85 HD3 0.22 -0.05 -0.21 -0.04 3.22 3.14 2dd7B1 LYS 86 H 0.02 0.63 0.38 -0.55 8.42 8.90 2dd7B1 LYS 86 HA 0.04 0.27 0.97 -0.75 4.32 4.84 2dd7B1 LYS 86 HB2 0.02 0.01 -0.04 -0.04 1.87 1.83 2dd7B1 LYS 86 HB3 -0.00 -0.04 0.15 -0.04 1.79 1.86 2dd7B1 LYS 86 HG2 -0.02 -0.02 -0.27 -0.04 1.46 1.11 2dd7B1 LYS 86 HG3 0.01 0.03 -0.02 -0.04 1.46 1.43 2dd7B1 LYS 86 HD2 0.03 -0.00 -0.04 -0.04 1.69 1.64 2dd7B1 LYS 86 HD3 0.00 -0.02 -0.05 -0.04 1.68 1.57 2dd7B1 LYS 86 HE2 -0.01 -0.00 -0.08 -0.04 2.99 2.86 2dd7B1 LYS 86 HE3 0.03 -0.00 -0.07 -0.04 2.99 2.91 2dd7B1 GLU 87 H 0.04 0.66 0.33 -0.55 8.60 9.09 2dd7B1 GLU 87 HA -0.14 0.25 1.01 -0.75 4.29 4.66 2dd7B1 GLU 87 HB2 0.19 -0.09 0.12 -0.04 2.09 2.26 2dd7B1 GLU 87 HB3 -0.24 -0.03 -0.10 -0.04 1.99 1.58 2dd7B1 GLU 87 HG2 -0.01 0.03 -0.17 -0.04 2.34 2.15 2dd7B1 GLU 87 HG3 0.11 0.03 -0.16 -0.04 2.34 2.28 2dd7B1 ILE 88 H -0.21 0.74 0.30 -0.55 8.25 8.54 2dd7B1 ILE 88 HA -0.09 0.24 1.04 -0.75 4.18 4.60 2dd7B1 ILE 88 HB -0.11 -0.05 0.24 -0.04 1.89 1.94 2dd7B1 ILE 88 HG12 -0.06 0.04 -0.07 -0.04 1.49 1.36 2dd7B1 ILE 88 HG13 -0.07 -0.02 -0.26 -0.04 1.21 0.82 2dd7B1 ILE 88 HG23 -0.07 0.02 -0.08 -0.04 0.93 0.76 2dd7B1 ILE 88 HD13 -0.04 -0.00 -0.04 -0.04 0.88 0.76 2dd7B1 TYR 89 H 0.05 0.78 0.19 -0.55 8.29 8.75 2dd7B1 TYR 89 HA -0.12 0.17 0.85 -0.75 4.56 4.70 2dd7B1 TYR 89 HB2 -0.12 0.02 0.11 -0.04 3.06 3.03 2dd7B1 TYR 89 HB3 -0.02 -0.13 0.08 -0.04 2.98 2.88 2dd7B1 TYR 89 HD2 -0.48 0.09 -0.25 -0.04 7.15 6.47 2dd7B1 TYR 89 HE2 0.07 0.02 -0.20 -0.04 6.85 6.69 2dd7B1 GLU 90 H 0.04 0.68 0.38 -0.55 8.60 9.15 2dd7B1 GLU 90 HA 0.03 0.11 0.40 -0.75 4.29 4.08 2dd7B1 GLU 90 HB2 0.09 0.03 0.14 -0.04 2.09 2.30 2dd7B1 GLU 90 HB3 0.06 0.02 0.15 -0.04 1.99 2.18 2dd7B1 GLU 90 HG2 0.27 0.05 0.23 -0.04 2.34 2.85 2dd7B1 GLU 90 HG3 0.30 0.02 -0.10 -0.04 2.34 2.52 2dd7B1 ASP 91 H 0.30 -0.01 -0.37 -0.55 8.40 7.77 2dd7B1 ASP 91 HA 0.10 0.27 0.87 -0.75 4.63 5.11 2dd7B1 ASP 91 HB2 0.09 0.03 0.20 -0.04 2.71 2.99 2dd7B1 ASP 91 HB3 0.18 0.00 0.05 -0.04 2.70 2.89 2dd7B1 GLY 92 H 0.03 0.54 -0.30 -0.55 8.43 8.16 2dd7B1 GLY 92 HA2 -0.04 0.02 0.31 -0.51 4.01 3.79 2dd7B1 GLY 92 HA3 -0.03 0.17 0.72 -0.51 4.01 4.35 2dd7B1 GLY 93 H -0.18 -0.10 -0.36 -0.55 8.43 7.24 2dd7B1 GLY 93 HA2 -1.00 0.07 0.01 -0.51 4.01 2.58 2dd7B1 GLY 93 HA3 -2.00 -0.11 0.18 -0.51 4.01 1.57 2dd7B1 ILE 94 H -0.72 0.55 0.39 -0.55 8.25 7.92 2dd7B1 ILE 94 HA -0.15 0.32 1.09 -0.75 4.18 4.69 2dd7B1 ILE 94 HB -0.94 -0.03 0.20 -0.04 1.89 1.08 2dd7B1 ILE 94 HG12 -0.14 -0.01 0.03 -0.04 1.49 1.33 2dd7B1 ILE 94 HG13 -0.23 0.25 -0.30 -0.04 1.21 0.89 2dd7B1 ILE 94 HG23 -0.10 -0.00 -0.11 -0.04 0.93 0.67 2dd7B1 ILE 94 HD13 -0.01 -0.03 -0.02 -0.04 0.88 0.78 2dd7B1 LEU 95 H 0.08 0.60 0.31 -0.55 8.37 8.81 2dd7B1 LEU 95 HA 0.13 0.18 1.03 -0.75 4.35 4.93 2dd7B1 LEU 95 HB2 0.38 -0.06 0.00 -0.04 1.64 1.92 2dd7B1 LEU 95 HB3 0.19 -0.02 0.00 -0.04 1.64 1.77 2dd7B1 LEU 95 HG 0.12 -0.07 -0.14 -0.04 1.64 1.51 2dd7B1 LEU 95 HD13 0.14 0.02 -0.19 -0.04 0.93 0.86 2dd7B1 LEU 95 HD23 0.08 0.01 -0.19 -0.04 0.89 0.74 2dd7B1 GLU 96 H 0.08 0.84 0.35 -0.55 8.60 9.33 2dd7B1 GLU 96 HA 0.05 0.28 1.06 -0.75 4.29 4.92 2dd7B1 GLU 96 HB2 0.09 0.02 0.26 -0.04 2.09 2.41 2dd7B1 GLU 96 HB3 0.04 0.01 0.07 -0.04 1.99 2.07 2dd7B1 GLU 96 HG2 0.07 0.04 0.03 -0.04 2.34 2.44 2dd7B1 GLU 96 HG3 0.10 -0.09 -0.20 -0.04 2.34 2.11 2dd7B1 VAL 97 H 0.02 0.65 0.34 -0.55 8.24 8.70 2dd7B1 VAL 97 HA -0.17 0.40 1.21 -0.75 4.13 4.82 2dd7B1 VAL 97 HB -0.00 -0.08 0.01 -0.04 2.12 2.00 2dd7B1 VAL 97 HG13 -0.69 0.01 -0.21 -0.04 0.97 0.05 2dd7B1 VAL 97 HG23 0.05 0.00 -0.39 -0.04 0.95 0.57 2dd7B1 ASN 98 H -0.29 0.67 0.39 -0.55 8.53 8.76 2dd7B1 ASN 98 HA -0.06 0.19 1.19 -0.75 4.76 5.32 2dd7B1 ASN 98 HB2 -0.15 -0.04 0.26 -0.04 2.88 2.91 2dd7B1 ASN 98 HB3 -0.09 0.04 0.08 -0.04 2.79 2.78 2dd7B1 ASN 98 HD21 -0.01 -0.02 -0.01 -0.04 7.03 6.95 2dd7B1 ASN 98 HD22 -0.02 0.04 0.04 -0.04 7.74 7.76 2dd7B1 PHE 99 H 0.12 0.78 0.43 -0.55 8.34 9.12 2dd7B1 PHE 99 HA -0.33 0.24 1.04 -0.75 4.62 4.82 2dd7B1 PHE 99 HB2 -0.20 -0.12 0.22 -0.04 3.15 3.02 2dd7B1 PHE 99 HB3 -0.56 0.01 -0.03 -0.04 3.06 2.45 2dd7B1 PHE 99 HD2 -0.22 0.06 -0.15 -0.04 7.28 6.93 2dd7B1 PHE 99 HE2 -0.06 0.10 -0.16 -0.04 7.38 7.21 2dd7B1 PHE 99 HZ 0.01 0.07 -0.13 -0.04 7.32 7.23 2dd7B1 ARG 100 H -0.39 0.61 0.44 -0.55 8.46 8.57 2dd7B1 ARG 100 HA -0.23 0.15 1.01 -0.75 4.34 4.51 2dd7B1 ARG 100 HB2 -0.16 0.02 0.17 -0.04 1.90 1.89 2dd7B1 ARG 100 HB3 -0.12 0.04 0.09 -0.04 1.80 1.77 2dd7B1 ARG 100 HG2 -0.08 0.04 0.04 -0.04 1.67 1.62 2dd7B1 ARG 100 HG3 -0.11 -0.05 -0.30 -0.04 1.67 1.17 2dd7B1 ARG 100 HD2 -0.05 -0.03 -0.03 -0.04 3.22 3.07 2dd7B1 ARG 100 HD3 -0.06 -0.01 -0.02 -0.04 3.22 3.09 2dd7B1 TYR 101 H -0.07 0.24 0.27 -0.55 8.29 8.18 2dd7B1 TYR 101 HA -0.17 0.39 1.25 -0.75 4.56 5.28 2dd7B1 TYR 101 HB2 -0.30 -0.02 0.04 -0.04 3.06 2.74 2dd7B1 TYR 101 HB3 -0.54 0.02 0.04 -0.04 2.98 2.45 2dd7B1 TYR 101 HD2 -0.25 0.12 -0.12 -0.04 7.15 6.85 2dd7B1 TYR 101 HE2 -0.63 0.03 -0.16 -0.04 6.85 6.05 2dd7B1 THR 102 H -0.17 0.54 0.42 -0.55 8.28 8.51 2dd7B1 THR 102 HA -0.03 0.14 0.80 -0.75 4.39 4.55 2dd7B1 THR 102 HB 0.00 0.02 0.06 -0.04 4.32 4.36 2dd7B1 THR 102 HG23 -0.02 -0.00 -0.12 -0.04 1.22 1.04 2dd7B1 TYR 103 H 0.18 0.21 0.20 -0.55 8.29 8.33 2dd7B1 TYR 103 HA 0.05 0.31 1.27 -0.75 4.56 5.44 2dd7B1 TYR 103 HB2 0.05 -0.01 0.08 -0.04 3.06 3.13 2dd7B1 TYR 103 HB3 0.04 0.07 0.09 -0.04 2.98 3.13 2dd7B1 TYR 103 HD2 -0.01 0.03 -0.05 -0.04 7.15 7.08 2dd7B1 TYR 103 HE2 -0.13 -0.01 -0.09 -0.04 6.85 6.58 2dd7B1 GLU 104 H 0.16 0.75 0.39 -0.55 8.60 9.35 2dd7B1 GLU 104 HA 0.14 0.12 0.75 -0.75 4.29 4.54 2dd7B1 GLU 104 HB2 0.09 0.03 -0.03 -0.04 2.09 2.14 2dd7B1 GLU 104 HB3 0.12 -0.03 0.10 -0.04 1.99 2.14 2dd7B1 GLU 104 HG2 0.08 0.04 -0.03 -0.04 2.34 2.39 2dd7B1 GLU 104 HG3 0.07 -0.04 -0.43 -0.04 2.34 1.89 2dd7B1 PHE 105 H 0.25 0.12 0.14 -0.55 8.34 8.30 2dd7B1 PHE 105 HA 0.08 0.03 0.44 -0.75 4.62 4.41 2dd7B1 PHE 105 HB2 0.04 0.01 0.16 -0.04 3.15 3.32 2dd7B1 PHE 105 HB3 0.04 0.00 0.15 -0.04 3.06 3.21 2dd7B1 PHE 105 HD2 0.03 -0.00 -0.01 -0.04 7.28 7.26 2dd7B1 PHE 105 HE2 0.00 0.01 0.00 -0.04 7.38 7.35 2dd7B1 PHE 105 HZ -0.01 0.01 0.01 -0.04 7.32 7.29 2dd7B1 ASN 106 H -0.35 0.10 0.25 -0.55 8.53 7.99 2dd7B1 ASN 106 HA -0.12 0.00 0.42 -0.75 4.76 4.31 2dd7B1 ASN 106 HB2 -1.03 -0.07 -0.08 -0.04 2.88 1.66 2dd7B1 ASN 106 HB3 -0.25 0.13 0.07 -0.04 2.79 2.70 2dd7B1 ASN 106 HD21 -0.59 0.39 0.26 -0.04 7.03 7.06 2dd7B1 ASN 106 HD22 -0.53 -0.07 0.17 -0.04 7.74 7.26 2dd7B1 LYS 107 H 0.09 0.59 -0.36 -0.55 8.42 8.20 2dd7B1 LYS 107 HA 0.09 0.25 1.01 -0.75 4.32 4.92 2dd7B1 LYS 107 HB2 0.04 0.04 -0.14 -0.04 1.87 1.77 2dd7B1 LYS 107 HB3 0.07 -0.09 -0.11 -0.04 1.79 1.62 2dd7B1 LYS 107 HG2 0.04 -0.03 -0.59 -0.04 1.46 0.84 2dd7B1 LYS 107 HG3 0.02 0.03 -0.22 -0.04 1.46 1.25 2dd7B1 LYS 107 HD2 0.04 -0.05 -0.15 -0.04 1.69 1.49 2dd7B1 LYS 107 HD3 0.03 -0.01 -0.18 -0.04 1.68 1.48 2dd7B1 LYS 107 HE2 0.02 0.01 -0.10 -0.04 2.99 2.87 2dd7B1 LYS 107 HE3 0.03 0.03 -0.08 -0.04 2.99 2.93 2dd7B1 ILE 108 H 0.03 0.70 0.33 -0.55 8.25 8.76 2dd7B1 ILE 108 HA -0.09 0.21 1.05 -0.75 4.18 4.59 2dd7B1 ILE 108 HB -0.07 0.00 0.18 -0.04 1.89 1.97 2dd7B1 ILE 108 HG12 0.07 0.05 -0.09 -0.04 1.49 1.48 2dd7B1 ILE 108 HG13 -0.02 -0.03 -0.17 -0.04 1.21 0.96 2dd7B1 ILE 108 HG23 -0.10 -0.01 -0.13 -0.04 0.93 0.65 2dd7B1 ILE 108 HD13 -0.76 -0.02 -0.11 -0.04 0.88 -0.05 2dd7B1 ILE 109 H -0.08 0.67 0.34 -0.55 8.25 8.64 2dd7B1 ILE 109 HA 0.11 0.22 1.07 -0.75 4.18 4.82 2dd7B1 ILE 109 HB -0.01 -0.06 0.15 -0.04 1.89 1.93 2dd7B1 ILE 109 HG12 0.03 0.02 -0.16 -0.04 1.49 1.34 2dd7B1 ILE 109 HG13 0.02 -0.03 -0.31 -0.04 1.21 0.85 2dd7B1 ILE 109 HG23 0.02 -0.00 -0.19 -0.04 0.93 0.72 2dd7B1 ILE 109 HD13 0.02 -0.01 -0.13 -0.04 0.88 0.72 2dd7B1 GLY 110 H 0.28 0.82 0.45 -0.55 8.43 9.43 2dd7B1 GLY 110 HA2 -0.19 0.22 0.96 -0.51 4.01 4.49 2dd7B1 GLY 110 HA3 -0.03 0.02 0.36 -0.51 4.01 3.85 2dd7B1 ASP 111 H -0.30 0.77 0.42 -0.55 8.40 8.75 2dd7B1 ASP 111 HA -0.02 0.14 0.92 -0.75 4.63 4.91 2dd7B1 ASP 111 HB2 -0.06 -0.00 0.01 -0.04 2.71 2.62 2dd7B1 ASP 111 HB3 -0.13 -0.02 0.25 -0.04 2.70 2.76 2dd7B1 VAL 112 H -0.09 0.70 0.30 -0.55 8.24 8.59 2dd7B1 VAL 112 HA -0.42 0.34 1.23 -0.75 4.13 4.53 2dd7B1 VAL 112 HB -0.18 -0.08 0.16 -0.04 2.12 1.98 2dd7B1 VAL 112 HG13 -0.62 -0.00 -0.21 -0.04 0.97 0.10 2dd7B1 VAL 112 HG23 -0.12 0.04 -0.21 -0.04 0.95 0.62 2dd7B1 GLU 113 H -0.37 0.58 0.38 -0.55 8.60 8.63 2dd7B1 GLU 113 HA -0.84 0.31 0.98 -0.75 4.29 3.98 2dd7B1 GLU 113 HB2 -0.23 -0.00 0.12 -0.04 2.09 1.94 2dd7B1 GLU 113 HB3 -0.21 -0.08 0.27 -0.04 1.99 1.93 2dd7B1 GLU 113 HG2 -0.20 0.03 -0.06 -0.04 2.34 2.06 2dd7B1 GLU 113 HG3 -0.14 0.00 0.04 -0.04 2.34 2.20 2dd7B1 CYS 114 H -0.33 0.68 0.33 -0.55 8.50 8.63 2dd7B1 CYS 114 HA -0.09 0.30 1.07 -0.75 4.58 5.11 2dd7B1 CYS 114 HB2 -0.06 0.01 -0.22 -0.04 2.97 2.67 2dd7B1 CYS 114 HB3 0.09 -0.03 -0.05 -0.04 2.97 2.95 2dd7B1 ILE 115 H 0.01 0.82 0.36 -0.55 8.25 8.89 2dd7B1 ILE 115 HA 0.07 0.22 1.16 -0.75 4.18 4.87 2dd7B1 ILE 115 HB 0.08 -0.02 0.21 -0.04 1.89 2.12 2dd7B1 ILE 115 HG12 -0.04 0.01 -0.16 -0.04 1.49 1.26 2dd7B1 ILE 115 HG13 -0.01 -0.00 -0.02 -0.04 1.21 1.14 2dd7B1 ILE 115 HG23 0.10 -0.01 -0.09 -0.04 0.93 0.89 2dd7B1 ILE 115 HD13 -0.04 0.03 -0.03 -0.04 0.88 0.80 2dd7B1 GLY 116 H 0.15 0.67 0.49 -0.55 8.43 9.19 2dd7B1 GLY 116 HA2 0.15 0.40 1.25 -0.51 4.01 5.30 2dd7B1 GLY 116 HA3 0.13 -0.06 0.42 -0.51 4.01 3.99 2dd7B1 HIS 117 H -0.15 0.77 0.48 -0.55 8.41 8.97 2dd7B1 HIS 117 HA 0.13 -0.03 0.78 -0.75 4.63 4.76 2dd7B1 HIS 117 HB2 0.04 -0.00 0.11 -0.04 3.26 3.37 2dd7B1 HIS 117 HB3 0.06 0.06 -0.11 -0.04 3.20 3.16 2dd7B1 HIS 117 HD2 0.04 0.03 -0.22 -0.04 6.97 6.77 2dd7B1 HIS 117 HE1 -0.01 0.02 -0.04 -0.04 7.75 7.68 2dd7B1 GLY 118 H 0.16 0.16 0.15 -0.55 8.43 8.35 2dd7B1 GLY 118 HA2 0.06 0.04 0.28 -0.51 4.01 3.88 2dd7B1 GLY 118 HA3 -0.05 0.25 0.45 -0.51 4.01 4.15 2dd7B1 PHE 119 H 0.23 -0.01 -0.34 -0.55 8.34 7.66 2dd7B1 PHE 119 HA 0.03 0.06 0.46 -0.75 4.62 4.42 2dd7B1 PHE 119 HB2 0.05 -0.02 0.01 -0.04 3.15 3.15 2dd7B1 PHE 119 HB3 -0.07 0.06 -0.08 -0.04 3.06 2.93 2dd7B1 PHE 119 HD2 -0.12 -0.04 -0.11 -0.04 7.28 6.98 2dd7B1 PHE 119 HE2 -0.38 0.04 -0.13 -0.04 7.38 6.87 2dd7B1 PHE 119 HZ -0.27 0.05 -0.27 -0.04 7.32 6.80 2dd7B1 PRO 120 HA 0.12 0.09 0.40 -0.51 4.44 4.55 2dd7B1 PRO 120 HB2 0.08 -0.10 0.07 -0.04 2.28 2.29 2dd7B1 PRO 120 HB3 0.07 0.14 0.14 -0.04 2.02 2.33 2dd7B1 PRO 120 HG2 0.10 -0.16 0.04 -0.04 2.03 1.97 2dd7B1 PRO 120 HG3 0.07 0.20 0.16 -0.04 2.03 2.42 2dd7B1 PRO 120 HD2 0.15 -0.14 0.21 -0.04 3.68 3.86 2dd7B1 PRO 120 HD3 0.04 0.49 0.29 -0.04 3.65 4.42 2dd7B1 SER 121 H 0.07 0.16 0.16 -0.55 8.46 8.30 2dd7B1 SER 121 HA 0.00 0.15 0.34 -0.75 4.49 4.22 2dd7B1 SER 121 HB2 -0.07 0.06 0.10 -0.04 3.95 4.00 2dd7B1 SER 121 HB3 -0.03 0.02 0.14 -0.04 3.93 4.02 2dd7B1 GLN 122 H 0.08 0.03 -0.32 -0.55 8.47 7.72 2dd7B1 GLN 122 HA 0.06 0.25 0.68 -0.75 4.36 4.60 2dd7B1 GLN 122 HB2 0.03 -0.02 -0.01 -0.04 2.15 2.11 2dd7B1 GLN 122 HB3 0.02 0.02 0.11 -0.04 2.02 2.12 2dd7B1 GLN 122 HG2 0.03 -0.08 -0.05 -0.04 2.40 2.25 2dd7B1 GLN 122 HG3 0.02 0.02 -0.01 -0.04 2.39 2.37 2dd7B1 GLN 122 HE21 -0.00 0.06 -0.12 -0.04 6.97 6.86 2dd7B1 GLN 122 HE22 0.01 -0.12 -0.22 -0.04 7.69 7.32 2dd7B1 SER 123 H 0.21 0.50 -0.47 -0.55 8.46 8.15 2dd7B1 SER 123 HA -0.08 0.08 0.37 -0.75 4.49 4.11 2dd7B1 SER 123 HB2 0.15 0.11 0.07 -0.04 3.95 4.25 2dd7B1 SER 123 HB3 -0.04 0.04 -0.03 -0.04 3.93 3.86 2dd7B1 PRO 124 HA -0.17 0.13 0.44 -0.51 4.44 4.33 2dd7B1 PRO 124 HB2 -0.54 -0.00 -0.02 -0.04 2.28 1.68 2dd7B1 PRO 124 HB3 -0.24 -0.01 0.02 -0.04 2.02 1.75 2dd7B1 PRO 124 HG2 -0.80 0.03 0.04 -0.04 2.03 1.26 2dd7B1 PRO 124 HG3 -0.29 0.12 0.06 -0.04 2.03 1.88 2dd7B1 PRO 124 HD2 -1.08 0.03 0.18 -0.04 3.68 2.77 2dd7B1 PRO 124 HD3 -0.36 0.22 0.20 -0.04 3.65 3.67 2dd7B1 ILE 125 H -0.36 0.13 -0.41 -0.55 8.25 7.07 2dd7B1 ILE 125 HA -0.28 0.00 0.35 -0.75 4.18 3.50 2dd7B1 ILE 125 HB -0.53 -0.06 0.10 -0.04 1.89 1.36 2dd7B1 ILE 125 HG12 -0.79 -0.05 -0.10 -0.04 1.49 0.51 2dd7B1 ILE 125 HG13 -1.80 0.16 -0.35 -0.04 1.21 -0.81 2dd7B1 ILE 125 HG23 -0.43 0.00 -0.06 -0.04 0.93 0.41 2dd7B1 ILE 125 HD13 -1.53 0.01 -0.12 -0.04 0.88 -0.80 2dd7B1 PHE 126 H -0.14 0.58 -0.49 -0.55 8.34 7.74 2dd7B1 PHE 126 HA -0.03 0.20 0.89 -0.75 4.62 4.93 2dd7B1 PHE 126 HB2 -0.03 0.17 -0.01 -0.04 3.15 3.24 2dd7B1 PHE 126 HB3 -0.02 0.02 0.17 -0.04 3.06 3.19 2dd7B1 PHE 126 HD2 0.01 0.15 -0.00 -0.04 7.28 7.40 2dd7B1 PHE 126 HE2 0.05 0.08 -0.22 -0.04 7.38 7.25 2dd7B1 PHE 126 HZ -0.02 -0.05 -0.13 -0.04 7.32 7.08 2dd7B1 LYS 127 H -0.04 0.32 -0.21 -0.55 8.42 7.94 2dd7B1 LYS 127 HA 0.03 0.32 0.97 -0.75 4.32 4.88 2dd7B1 LYS 127 HB2 -0.05 -0.12 0.05 -0.04 1.87 1.71 2dd7B1 LYS 127 HB3 -0.02 -0.00 0.08 -0.04 1.79 1.81 2dd7B1 LYS 127 HG2 0.03 0.14 -0.36 -0.04 1.46 1.23 2dd7B1 LYS 127 HG3 -0.02 0.00 -0.16 -0.04 1.46 1.24 2dd7B1 LYS 127 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.60 2dd7B1 LYS 127 HD3 0.05 0.15 -0.22 -0.04 1.68 1.61 2dd7B1 LYS 127 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.93 2dd7B1 LYS 127 HE3 0.00 -0.04 -0.04 -0.04 2.99 2.88 2dd7B1 ASP 128 H -0.02 0.12 -0.12 -0.55 8.40 7.83 2dd7B1 ASP 128 HA -0.02 -0.03 0.28 -0.75 4.63 4.11 2dd7B1 ASP 128 HB2 -0.01 0.21 -0.10 -0.04 2.71 2.78 2dd7B1 ASP 128 HB3 0.00 -0.00 0.18 -0.04 2.70 2.83 2dd7B1 THR 129 H -0.08 0.05 -0.17 -0.55 8.28 7.53 2dd7B1 THR 129 HA -0.06 0.29 0.87 -0.75 4.39 4.73 2dd7B1 THR 129 HB -0.07 -0.17 0.08 -0.04 4.32 4.12 2dd7B1 THR 129 HG23 -0.05 0.08 -0.11 -0.04 1.22 1.10 2dd7B1 ILE 130 H -0.14 0.00 -0.02 -0.55 8.25 7.54 2dd7B1 ILE 130 HA -0.16 0.14 0.53 -0.75 4.18 3.93 2dd7B1 ILE 130 HB -0.28 -0.06 0.02 -0.04 1.89 1.52 2dd7B1 ILE 130 HG12 -0.08 0.06 -0.15 -0.04 1.49 1.28 2dd7B1 ILE 130 HG13 -0.17 -0.07 -0.12 -0.04 1.21 0.80 2dd7B1 ILE 130 HG23 -0.55 0.02 -0.23 -0.04 0.93 0.13 2dd7B1 ILE 130 HD13 -0.56 -0.01 -0.18 -0.04 0.88 0.09 2dd7B1 VAL 131 H -0.24 0.61 0.38 -0.55 8.24 8.45 2dd7B1 VAL 131 HA -0.46 0.21 0.94 -0.75 4.13 4.07 2dd7B1 VAL 131 HB -0.10 0.00 0.03 -0.04 2.12 2.01 2dd7B1 VAL 131 HG13 -0.10 0.02 -0.18 -0.04 0.97 0.68 2dd7B1 VAL 131 HG23 -0.08 0.04 -0.20 -0.04 0.95 0.67 2dd7B1 LYS 132 H -0.22 0.21 0.25 -0.55 8.42 8.10 2dd7B1 LYS 132 HA 0.07 0.05 0.35 -0.75 4.32 4.04 2dd7B1 LYS 132 HB2 0.15 0.05 0.12 -0.04 1.87 2.15 2dd7B1 LYS 132 HB3 0.06 0.24 -0.05 -0.04 1.79 2.00 2dd7B1 LYS 132 HG2 0.03 -0.04 -0.18 -0.04 1.46 1.22 2dd7B1 LYS 132 HG3 0.11 -0.10 -0.31 -0.04 1.46 1.12 2dd7B1 LYS 132 HD2 0.10 0.08 -0.11 -0.04 1.69 1.72 2dd7B1 LYS 132 HD3 0.08 0.04 -0.04 -0.04 1.68 1.71 2dd7B1 LYS 132 HE2 0.07 0.02 -0.04 -0.04 2.99 3.01 2dd7B1 LYS 132 HE3 0.05 0.00 -0.07 -0.04 2.99 2.93 2dd7B1 SER 133 H 0.33 0.19 0.13 -0.55 8.46 8.57 2dd7B1 SER 133 HA 0.19 0.09 0.88 -0.75 4.49 4.89 2dd7B1 SER 133 HB2 0.29 -0.03 0.09 -0.04 3.95 4.27 2dd7B1 SER 133 HB3 0.10 0.13 -0.02 -0.04 3.93 4.09 2dd7B1 CYS 134 H 0.06 0.54 0.34 -0.55 8.50 8.89 2dd7B1 CYS 134 HA 0.10 0.08 0.54 -0.75 4.58 4.54 2dd7B1 CYS 134 HB2 0.01 -0.05 0.14 -0.04 2.97 3.03 2dd7B1 CYS 134 HB3 0.03 0.07 0.13 -0.04 2.97 3.15 2dd7B1 PRO 135 HA -0.05 0.13 0.67 -0.51 4.44 4.67 2dd7B1 PRO 135 HB2 -0.23 0.07 0.14 -0.04 2.28 2.22 2dd7B1 PRO 135 HB3 -0.03 -0.06 0.27 -0.04 2.02 2.16 2dd7B1 PRO 135 HG2 -0.01 0.00 0.05 -0.04 2.03 2.04 2dd7B1 PRO 135 HG3 0.05 0.02 0.10 -0.04 2.03 2.16 2dd7B1 PRO 135 HD2 0.04 0.03 0.25 -0.04 3.68 3.96 2dd7B1 PRO 135 HD3 0.06 0.14 0.25 -0.04 3.65 4.06 2dd7B1 THR 136 H -0.27 0.50 0.41 -0.55 8.28 8.38 2dd7B1 THR 136 HA -0.11 0.18 0.88 -0.75 4.39 4.58 2dd7B1 THR 136 HB -0.32 -0.00 0.02 -0.04 4.32 3.98 2dd7B1 THR 136 HG23 0.01 0.03 -0.19 -0.04 1.22 1.02 2dd7B1 VAL 137 H -0.07 0.26 0.16 -0.55 8.24 8.03 2dd7B1 VAL 137 HA -0.03 0.36 0.93 -0.75 4.13 4.63 2dd7B1 VAL 137 HB 0.03 -0.04 0.13 -0.04 2.12 2.21 2dd7B1 VAL 137 HG13 0.15 0.00 -0.19 -0.04 0.97 0.89 2dd7B1 VAL 137 HG23 0.14 -0.02 -0.13 -0.04 0.95 0.90 2dd7B1 ASP 138 H -0.08 0.54 0.24 -0.55 8.40 8.55 2dd7B1 ASP 138 HA 0.18 0.21 0.68 -0.75 4.63 4.95 2dd7B1 ASP 138 HB2 -0.31 -0.01 -0.09 -0.04 2.71 2.26 2dd7B1 ASP 138 HB3 -0.15 0.04 0.13 -0.04 2.70 2.69 2dd7B1 LEU 139 H 0.15 0.60 0.42 -0.55 8.37 8.99 2dd7B1 LEU 139 HA -0.15 0.20 0.94 -0.75 4.35 4.59 2dd7B1 LEU 139 HB2 0.15 -0.00 0.13 -0.04 1.64 1.88 2dd7B1 LEU 139 HB3 0.06 -0.01 0.30 -0.04 1.64 1.94 2dd7B1 LEU 139 HG -0.09 0.01 -0.30 -0.04 1.64 1.22 2dd7B1 LEU 139 HD13 -0.27 0.02 0.01 -0.04 0.93 0.65 2dd7B1 LEU 139 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.83 2dd7B1 MET 140 H -0.29 0.75 0.34 -0.55 8.47 8.72 2dd7B1 MET 140 HA 0.00 0.22 1.00 -0.75 4.52 4.99 2dd7B1 MET 140 HB2 -0.01 0.03 0.08 -0.04 2.15 2.21 2dd7B1 MET 140 HB3 0.14 -0.00 -0.11 -0.04 2.03 2.02 2dd7B1 MET 140 HG2 0.04 -0.02 -0.19 -0.04 2.63 2.42 2dd7B1 MET 140 HG3 -0.03 -0.03 -0.32 -0.04 2.56 2.14 2dd7B1 MET 140 HE3 0.03 -0.00 -0.29 -0.04 2.10 1.79 2dd7B1 LEU 141 H 0.01 0.63 0.29 -0.55 8.37 8.75 2dd7B1 LEU 141 HA -0.06 0.27 0.95 -0.75 4.35 4.75 2dd7B1 LEU 141 HB2 -0.00 -0.07 0.20 -0.04 1.64 1.73 2dd7B1 LEU 141 HB3 -0.02 0.07 -0.08 -0.04 1.64 1.56 2dd7B1 LEU 141 HG -0.05 -0.02 -0.23 -0.04 1.64 1.30 2dd7B1 LEU 141 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.82 2dd7B1 LEU 141 HD23 -0.08 0.03 -0.09 -0.04 0.89 0.71 2dd7B1 PRO 142 HA 0.05 0.09 0.75 -0.51 4.44 4.82 2dd7B1 PRO 142 HB2 0.02 0.04 0.15 -0.04 2.28 2.45 2dd7B1 PRO 142 HB3 0.15 0.02 0.12 -0.04 2.02 2.27 2dd7B1 PRO 142 HG2 -0.04 0.03 0.15 -0.04 2.03 2.13 2dd7B1 PRO 142 HG3 -0.07 0.29 0.24 -0.04 2.03 2.45 2dd7B1 PRO 142 HD2 -0.07 0.04 0.12 -0.04 3.68 3.73 2dd7B1 PRO 142 HD3 -0.02 0.15 0.09 -0.04 3.65 3.83 2dd7B1 MET 143 H 0.03 0.38 0.42 -0.55 8.47 8.76 2dd7B1 MET 143 HA 0.01 0.09 0.52 -0.75 4.52 4.38 2dd7B1 MET 143 HB2 0.03 -0.06 0.04 -0.04 2.15 2.13 2dd7B1 MET 143 HB3 0.02 -0.05 0.02 -0.04 2.03 1.98 2dd7B1 MET 143 HG2 0.03 0.12 0.11 -0.04 2.63 2.85 2dd7B1 MET 143 HG3 0.03 -0.06 -0.01 -0.04 2.56 2.48 2dd7B1 MET 143 HE3 0.01 -0.01 0.00 -0.04 2.10 2.06 2dd7B1 SER 144 H 0.02 0.35 0.22 -0.55 8.46 8.50 2dd7B1 SER 144 HA 0.00 0.24 0.76 -0.75 4.49 4.75 2dd7B1 SER 144 HB2 0.02 0.10 -0.10 -0.04 3.95 3.93 2dd7B1 SER 144 HB3 0.03 -0.18 0.10 -0.04 3.93 3.84 2dd7B1 GLY 145 H 0.00 0.17 0.16 -0.55 8.43 8.21 2dd7B1 GLY 145 HA2 -0.03 0.20 0.52 -0.51 4.01 4.18 2dd7B1 GLY 145 HA3 -0.02 0.04 0.37 -0.51 4.01 3.88 2dd7B1 ASN 146 H 0.02 -0.10 -0.29 -0.55 8.53 7.61 2dd7B1 ASN 146 HA -0.05 0.20 0.84 -0.75 4.76 5.00 2dd7B1 ASN 146 HB2 0.15 0.32 0.00 -0.04 2.88 3.31 2dd7B1 ASN 146 HB3 0.05 -0.06 -0.35 -0.04 2.79 2.39 2dd7B1 ASN 146 HD21 0.08 -0.10 -0.09 -0.04 7.03 6.88 2dd7B1 ASN 146 HD22 0.12 0.55 0.02 -0.04 7.74 8.39 2dd7B1 ILE 147 H 0.04 0.02 -0.06 -0.55 8.25 7.70 2dd7B1 ILE 147 HA 0.20 0.44 1.23 -0.75 4.18 5.29 2dd7B1 ILE 147 HB 0.06 -0.13 0.08 -0.04 1.89 1.86 2dd7B1 ILE 147 HG12 0.08 -0.14 -0.33 -0.04 1.49 1.06 2dd7B1 ILE 147 HG13 0.06 0.01 -0.08 -0.04 1.21 1.16 2dd7B1 ILE 147 HG23 0.08 0.01 -0.19 -0.04 0.93 0.79 2dd7B1 ILE 147 HD13 0.10 0.04 -0.03 -0.04 0.88 0.95 2dd7B1 ILE 148 H 0.20 0.62 0.33 -0.55 8.25 8.85 2dd7B1 ILE 148 HA 0.08 0.30 1.08 -0.75 4.18 4.88 2dd7B1 ILE 148 HB 0.22 -0.05 0.10 -0.04 1.89 2.12 2dd7B1 ILE 148 HG12 0.06 0.08 -0.16 -0.04 1.49 1.43 2dd7B1 ILE 148 HG13 -0.04 -0.03 -0.36 -0.04 1.21 0.75 2dd7B1 ILE 148 HG23 0.10 -0.02 -0.33 -0.04 0.93 0.65 2dd7B1 ILE 148 HD13 -0.29 -0.01 -0.14 -0.04 0.88 0.40 2dd7B1 ALA 149 H 0.05 0.60 0.34 -0.55 8.40 8.85 2dd7B1 ALA 149 HA 0.06 0.22 1.07 -0.75 4.34 4.93 2dd7B1 ALA 149 HB3 0.03 -0.01 0.15 -0.04 1.41 1.54 2dd7B1 SER 150 H 0.07 0.72 0.41 -0.55 8.46 9.12 2dd7B1 SER 150 HA 0.06 0.44 1.07 -0.75 4.49 5.31 2dd7B1 SER 150 HB2 0.09 -0.01 -0.08 -0.04 3.95 3.91 2dd7B1 SER 150 HB3 0.13 -0.03 0.08 -0.04 3.93 4.07 2dd7B1 SER 151 H 0.10 0.43 0.37 -0.55 8.46 8.82 2dd7B1 SER 151 HA -0.13 0.26 0.94 -0.75 4.49 4.81 2dd7B1 SER 151 HB2 -0.02 0.02 -0.07 -0.04 3.95 3.83 2dd7B1 SER 151 HB3 0.01 -0.01 0.08 -0.04 3.93 3.97 2dd7B1 TYR 152 H -0.32 0.63 0.37 -0.55 8.29 8.42 2dd7B1 TYR 152 HA -0.00 0.06 0.54 -0.75 4.56 4.40 2dd7B1 TYR 152 HB2 -0.01 0.10 0.08 -0.04 3.06 3.19 2dd7B1 TYR 152 HB3 0.01 0.12 0.08 -0.04 2.98 3.15 2dd7B1 TYR 152 HD2 -0.01 0.08 -0.49 -0.04 7.15 6.68 2dd7B1 TYR 152 HE2 0.04 -0.01 -0.26 -0.04 6.85 6.58 2dd7B1 ALA 153 H 0.09 0.16 0.26 -0.55 8.40 8.36 2dd7B1 ALA 153 HA -0.07 0.15 1.07 -0.75 4.34 4.73 2dd7B1 ALA 153 HB3 -0.03 0.00 0.17 -0.04 1.41 1.51 2dd7B1 ARG 154 H -0.10 0.56 0.39 -0.55 8.46 8.76 2dd7B1 ARG 154 HA 0.00 0.23 0.68 -0.75 4.34 4.50 2dd7B1 ARG 154 HB2 0.00 0.07 0.02 -0.04 1.90 1.94 2dd7B1 ARG 154 HB3 0.23 0.04 -0.25 -0.04 1.80 1.77 2dd7B1 ARG 154 HG2 -0.17 -0.02 -0.16 -0.04 1.67 1.27 2dd7B1 ARG 154 HG3 -0.27 -0.06 -0.35 -0.04 1.67 0.95 2dd7B1 ARG 154 HD2 0.15 0.03 -0.20 -0.04 3.22 3.17 2dd7B1 ARG 154 HD3 -0.13 -0.06 -0.21 -0.04 3.22 2.79 2dd7B1 ALA 155 H -0.09 0.35 0.17 -0.55 8.40 8.29 2dd7B1 ALA 155 HA -0.07 0.20 0.88 -0.75 4.34 4.59 2dd7B1 ALA 155 HB3 0.00 0.02 -0.09 -0.04 1.41 1.30 2dd7B1 PHE 156 H 0.23 0.61 0.38 -0.55 8.34 9.01 2dd7B1 PHE 156 HA 0.11 0.21 1.00 -0.75 4.62 5.19 2dd7B1 PHE 156 HB2 0.24 -0.04 0.15 -0.04 3.15 3.46 2dd7B1 PHE 156 HB3 0.10 -0.01 -0.02 -0.04 3.06 3.09 2dd7B1 PHE 156 HD2 0.11 0.07 -0.14 -0.04 7.28 7.27 2dd7B1 PHE 156 HE2 0.10 0.05 -0.19 -0.04 7.38 7.30 2dd7B1 PHE 156 HZ 0.06 0.06 -0.21 -0.04 7.32 7.18 2dd7B1 GLN 157 H 0.21 0.57 0.32 -0.55 8.47 9.03 2dd7B1 GLN 157 HA 0.03 0.27 0.93 -0.75 4.36 4.84 2dd7B1 GLN 157 HB2 0.22 -0.00 -0.01 -0.04 2.15 2.31 2dd7B1 GLN 157 HB3 0.05 -0.08 0.08 -0.04 2.02 2.03 2dd7B1 GLN 157 HG2 -0.14 0.13 -0.13 -0.04 2.40 2.23 2dd7B1 GLN 157 HG3 -0.41 0.13 -0.06 -0.04 2.39 2.01 2dd7B1 GLN 157 HE21 0.02 -0.03 -0.00 -0.04 6.97 6.92 2dd7B1 GLN 157 HE22 -0.15 0.14 0.03 -0.04 7.69 7.67 2dd7B1 LEU 158 H -0.14 0.80 0.21 -0.55 8.37 8.69 2dd7B1 LEU 158 HA -0.08 0.22 0.85 -0.75 4.35 4.59 2dd7B1 LEU 158 HB2 -0.08 -0.12 -0.02 -0.04 1.64 1.39 2dd7B1 LEU 158 HB3 -0.06 -0.01 0.06 -0.04 1.64 1.59 2dd7B1 LEU 158 HG 0.04 0.10 -0.31 -0.04 1.64 1.43 2dd7B1 LEU 158 HD13 -0.03 -0.00 -0.15 -0.04 0.93 0.71 2dd7B1 LEU 158 HD23 0.03 -0.03 -0.42 -0.04 0.89 0.43 2dd7B1 LYS 159 H -0.08 0.50 0.29 -0.55 8.42 8.58 2dd7B1 LYS 159 HA -0.06 0.08 0.35 -0.75 4.32 3.94 2dd7B1 LYS 159 HB2 -0.05 -0.07 0.13 -0.04 1.87 1.83 2dd7B1 LYS 159 HB3 -0.04 0.02 0.02 -0.04 1.79 1.74 2dd7B1 LYS 159 HG2 -0.04 -0.00 0.06 -0.04 1.46 1.43 2dd7B1 LYS 159 HG3 -0.07 0.10 0.08 -0.04 1.46 1.53 2dd7B1 LYS 159 HD2 -0.03 0.15 0.11 -0.04 1.69 1.88 2dd7B1 LYS 159 HD3 -0.04 -0.07 0.11 -0.04 1.68 1.64 2dd7B1 LYS 159 HE2 -0.03 -0.04 0.01 -0.04 2.99 2.89 2dd7B1 LYS 159 HE3 -0.02 0.01 0.03 -0.04 2.99 2.96 2dd7B1 ASP 160 H -0.07 -0.02 -0.39 -0.55 8.40 7.37 2dd7B1 ASP 160 HA -0.05 0.25 0.82 -0.75 4.63 4.89 2dd7B1 ASP 160 HB2 -0.04 0.05 0.16 -0.04 2.71 2.83 2dd7B1 ASP 160 HB3 -0.04 0.03 0.03 -0.04 2.70 2.68 2dd7B1 GLY 161 H -0.12 0.69 -0.19 -0.55 8.43 8.27 2dd7B1 GLY 161 HA2 -0.18 0.05 0.33 -0.51 4.01 3.69 2dd7B1 GLY 161 HA3 -0.13 0.12 0.56 -0.51 4.01 4.04 2dd7B1 SER 162 H -0.17 -0.08 -0.40 -0.55 8.46 7.26 2dd7B1 SER 162 HA -0.33 0.17 0.54 -0.75 4.49 4.12 2dd7B1 SER 162 HB2 -0.03 0.02 0.13 -0.04 3.95 4.03 2dd7B1 SER 162 HB3 -0.07 0.06 0.02 -0.04 3.93 3.89 2dd7B1 PHE 163 H 0.08 0.16 0.19 -0.55 8.34 8.22 2dd7B1 PHE 163 HA 0.12 0.36 1.22 -0.75 4.62 5.56 2dd7B1 PHE 163 HB2 0.06 -0.03 0.05 -0.04 3.15 3.19 2dd7B1 PHE 163 HB3 0.08 -0.02 0.00 -0.04 3.06 3.08 2dd7B1 PHE 163 HD2 0.05 -0.01 -0.11 -0.04 7.28 7.17 2dd7B1 PHE 163 HE2 0.03 -0.02 -0.05 -0.04 7.38 7.31 2dd7B1 PHE 163 HZ 0.02 -0.00 -0.02 -0.04 7.32 7.28 2dd7B1 TYR 164 H 0.41 0.61 0.31 -0.55 8.29 9.06 2dd7B1 TYR 164 HA 0.17 0.12 0.81 -0.75 4.56 4.90 2dd7B1 TYR 164 HB2 0.13 0.03 -0.04 -0.04 3.06 3.14 2dd7B1 TYR 164 HB3 0.28 -0.03 0.14 -0.04 2.98 3.33 2dd7B1 TYR 164 HD2 0.17 0.01 0.02 -0.04 7.15 7.31 2dd7B1 TYR 164 HE2 0.02 -0.07 -0.03 -0.04 6.85 6.73 2dd7B1 THR 165 H 0.17 0.14 0.18 -0.55 8.28 8.22 2dd7B1 THR 165 HA -0.08 0.30 1.26 -0.75 4.39 5.11 2dd7B1 THR 165 HB -0.07 0.14 0.18 -0.04 4.32 4.54 2dd7B1 THR 165 HG23 0.06 -0.00 -0.13 -0.04 1.22 1.11 2dd7B1 ALA 166 H -0.24 0.63 0.41 -0.55 8.40 8.65 2dd7B1 ALA 166 HA -0.38 0.22 0.83 -0.75 4.34 4.25 2dd7B1 ALA 166 HB3 -1.23 -0.02 -0.23 -0.04 1.41 -0.11 2dd7B1 GLU 167 H -0.25 0.64 0.35 -0.55 8.60 8.80 2dd7B1 GLU 167 HA -0.15 0.11 0.98 -0.75 4.29 4.47 2dd7B1 GLU 167 HB2 -0.12 0.02 0.22 -0.04 2.09 2.17 2dd7B1 GLU 167 HB3 -0.11 0.05 0.05 -0.04 1.99 1.94 2dd7B1 GLU 167 HG2 -0.09 -0.04 -0.07 -0.04 2.34 2.10 2dd7B1 GLU 167 HG3 -0.06 0.01 0.01 -0.04 2.34 2.26 2dd7B1 VAL 168 H -0.28 0.68 0.39 -0.55 8.24 8.49 2dd7B1 VAL 168 HA -0.21 0.31 1.25 -0.75 4.13 4.73 2dd7B1 VAL 168 HB -1.12 0.06 0.02 -0.04 2.12 1.03 2dd7B1 VAL 168 HG13 -0.22 -0.00 -0.21 -0.04 0.97 0.49 2dd7B1 VAL 168 HG23 -0.18 -0.03 -0.28 -0.04 0.95 0.41 2dd7B1 LYS 169 H -0.12 0.53 0.41 -0.55 8.42 8.68 2dd7B1 LYS 169 HA -0.11 0.29 1.05 -0.75 4.32 4.79 2dd7B1 LYS 169 HB2 -0.04 -0.04 0.14 -0.04 1.87 1.89 2dd7B1 LYS 169 HB3 -0.02 0.04 0.08 -0.04 1.79 1.85 2dd7B1 LYS 169 HG2 -0.06 0.06 0.07 -0.04 1.46 1.48 2dd7B1 LYS 169 HG3 -0.08 -0.06 -0.28 -0.04 1.46 1.00 2dd7B1 LYS 169 HD2 -0.03 -0.02 -0.04 -0.04 1.69 1.57 2dd7B1 LYS 169 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 2dd7B1 LYS 169 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.88 2dd7B1 LYS 169 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.91 2dd7B1 ASN 170 H 0.02 0.80 0.43 -0.55 8.53 9.24 2dd7B1 ASN 170 HA 0.09 0.29 1.04 -0.75 4.76 5.43 2dd7B1 ASN 170 HB2 0.16 -0.07 0.06 -0.04 2.88 2.98 2dd7B1 ASN 170 HB3 0.20 -0.01 -0.09 -0.04 2.79 2.84 2dd7B1 ASN 170 HD21 0.30 0.01 -0.28 -0.04 7.03 7.01 2dd7B1 ASN 170 HD22 0.20 -0.02 -0.31 -0.04 7.74 7.58 2dd7B1 ASN 171 H 0.10 0.64 0.34 -0.55 8.53 9.06 2dd7B1 ASN 171 HA 0.09 0.23 1.07 -0.75 4.76 5.40 2dd7B1 ASN 171 HB2 0.06 0.00 0.06 -0.04 2.88 2.96 2dd7B1 ASN 171 HB3 0.07 -0.05 0.26 -0.04 2.79 3.04 2dd7B1 ASN 171 HD21 0.06 -0.04 -0.06 -0.04 7.03 6.95 2dd7B1 ASN 171 HD22 0.06 0.05 0.10 -0.04 7.74 7.91 2dd7B1 ILE 172 H 0.15 0.68 0.26 -0.55 8.25 8.78 2dd7B1 ILE 172 HA 0.13 0.24 0.95 -0.75 4.18 4.74 2dd7B1 ILE 172 HB 0.30 -0.08 0.18 -0.04 1.89 2.25 2dd7B1 ILE 172 HG12 0.25 -0.04 -0.15 -0.04 1.49 1.51 2dd7B1 ILE 172 HG13 0.19 0.12 -0.05 -0.04 1.21 1.43 2dd7B1 ILE 172 HG23 -0.06 -0.00 -0.12 -0.04 0.93 0.71 2dd7B1 ILE 172 HD13 0.26 -0.01 -0.13 -0.04 0.88 0.96 2dd7B1 ASP 173 H 0.08 0.56 0.32 -0.55 8.40 8.81 2dd7B1 ASP 173 HA 0.18 0.18 0.96 -0.75 4.63 5.19 2dd7B1 ASP 173 HB2 0.08 -0.03 -0.01 -0.04 2.71 2.71 2dd7B1 ASP 173 HB3 0.07 -0.07 0.19 -0.04 2.70 2.85 2dd7B1 PHE 174 H 0.43 0.78 0.36 -0.55 8.34 9.35 2dd7B1 PHE 174 HA 0.17 0.08 0.93 -0.75 4.62 5.05 2dd7B1 PHE 174 HB2 0.03 0.00 0.18 -0.04 3.15 3.32 2dd7B1 PHE 174 HB3 0.05 0.13 0.06 -0.04 3.06 3.26 2dd7B1 PHE 174 HD2 0.00 0.16 -0.08 -0.04 7.28 7.33 2dd7B1 PHE 174 HE2 -0.23 0.01 -0.19 -0.04 7.38 6.92 2dd7B1 PHE 174 HZ -0.51 -0.09 -0.20 -0.04 7.32 6.48 2dd7B1 LYS 175 H 0.18 0.59 0.26 -0.55 8.42 8.90 2dd7B1 LYS 175 HA 0.10 -0.00 0.39 -0.75 4.32 4.05 2dd7B1 LYS 175 HB2 0.10 0.18 -0.06 -0.04 1.87 2.05 2dd7B1 LYS 175 HB3 0.09 -0.04 0.03 -0.04 1.79 1.83 2dd7B1 LYS 175 HG2 0.06 -0.03 0.03 -0.04 1.46 1.47 2dd7B1 LYS 175 HG3 0.06 -0.00 0.05 -0.04 1.46 1.53 2dd7B1 LYS 175 HD2 0.05 -0.02 -0.12 -0.04 1.69 1.56 2dd7B1 LYS 175 HD3 0.06 0.02 0.10 -0.04 1.68 1.82 2dd7B1 LYS 175 HE2 0.04 -0.04 0.01 -0.04 2.99 2.96 2dd7B1 LYS 175 HE3 0.04 -0.01 0.02 -0.04 2.99 3.00 2dd7B1 ASN 176 H 0.17 0.15 -0.02 -0.55 8.53 8.29 2dd7B1 ASN 176 HA 0.07 0.15 0.81 -0.75 4.76 5.03 2dd7B1 ASN 176 HB2 0.09 0.07 -0.01 -0.04 2.88 2.99 2dd7B1 ASN 176 HB3 0.06 -0.01 0.07 -0.04 2.79 2.86 2dd7B1 ASN 176 HD21 0.04 -0.06 -0.15 -0.04 7.03 6.81 2dd7B1 ASN 176 HD22 0.04 0.04 -0.07 -0.04 7.74 7.71 2dd7B1 PRO 177 HA -0.03 0.17 0.36 -0.51 4.44 4.43 2dd7B1 PRO 177 HB2 -0.05 0.11 -0.01 -0.04 2.28 2.29 2dd7B1 PRO 177 HB3 -0.02 -0.06 0.09 -0.04 2.02 1.99 2dd7B1 PRO 177 HG2 0.01 0.00 0.03 -0.04 2.03 2.03 2dd7B1 PRO 177 HG3 -0.00 -0.01 0.06 -0.04 2.03 2.03 2dd7B1 PRO 177 HD2 0.04 0.06 0.19 -0.04 3.68 3.92 2dd7B1 PRO 177 HD3 0.02 0.10 0.12 -0.04 3.65 3.86 2dd7B1 ILE 178 H -0.18 0.71 0.39 -0.55 8.25 8.63 2dd7B1 ILE 178 HA -0.45 -0.01 0.46 -0.75 4.18 3.43 2dd7B1 ILE 178 HB -0.25 0.07 0.04 -0.04 1.89 1.71 2dd7B1 ILE 178 HG12 -1.74 -0.06 -0.06 -0.04 1.49 -0.41 2dd7B1 ILE 178 HG13 -0.51 0.05 0.07 -0.04 1.21 0.78 2dd7B1 ILE 178 HG23 -0.52 0.01 -0.08 -0.04 0.93 0.30 2dd7B1 ILE 178 HD13 -0.29 -0.00 -0.32 -0.04 0.88 0.23 2dd7B1 HIS 179 H -0.21 0.05 0.12 -0.55 8.41 7.83 2dd7B1 HIS 179 HA -0.34 0.06 0.32 -0.75 4.63 3.92 2dd7B1 HIS 179 HB2 -0.62 0.05 0.08 -0.04 3.26 2.73 2dd7B1 HIS 179 HB3 -0.31 -0.03 0.04 -0.04 3.20 2.86 2dd7B1 HIS 179 HD2 -1.44 0.08 -0.02 -0.04 6.97 5.55 2dd7B1 HIS 179 HE1 -0.11 0.05 -0.01 -0.04 7.75 7.63 2dd7B1 GLU 180 H -0.57 0.11 0.15 -0.55 8.60 7.75 2dd7B1 GLU 180 HA -0.12 0.17 0.30 -0.75 4.29 3.89 2dd7B1 GLU 180 HB2 -0.13 0.02 0.01 -0.04 2.09 1.95 2dd7B1 GLU 180 HB3 -0.19 0.04 0.12 -0.04 1.99 1.92 2dd7B1 GLU 180 HG2 -0.25 0.03 0.03 -0.04 2.34 2.11 2dd7B1 GLU 180 HG3 -0.71 -0.12 0.12 -0.04 2.34 1.59 2dd7B1 SER 181 H 0.12 -0.02 -0.31 -0.55 8.46 7.71 2dd7B1 SER 181 HA 0.02 0.09 0.34 -0.75 4.49 4.19 2dd7B1 SER 181 HB2 0.06 0.30 0.28 -0.04 3.95 4.55 2dd7B1 SER 181 HB3 0.15 -0.01 0.10 -0.04 3.93 4.12 2dd7B1 PHE 182 H 0.14 0.53 -0.50 -0.55 8.34 7.97 2dd7B1 PHE 182 HA -0.03 -0.01 0.53 -0.75 4.62 4.36 2dd7B1 PHE 182 HB2 -0.12 -0.12 0.04 -0.04 3.15 2.91 2dd7B1 PHE 182 HB3 -0.14 0.11 0.07 -0.04 3.06 3.06 2dd7B1 PHE 182 HD2 -0.04 0.01 -0.07 -0.04 7.28 7.14 2dd7B1 PHE 182 HE2 -0.04 -0.03 -0.11 -0.04 7.38 7.16 2dd7B1 PHE 182 HZ -0.09 -0.06 -0.11 -0.04 7.32 7.02 2dd7B1 SER 183 H -0.22 0.18 0.13 -0.55 8.46 8.01 2dd7B1 SER 183 HA -0.12 -0.05 0.31 -0.75 4.49 3.87 2dd7B1 SER 183 HB2 -0.15 -0.11 0.06 -0.04 3.95 3.71 2dd7B1 SER 183 HB3 -0.19 0.03 0.12 -0.04 3.93 3.85 2dd7B1 LYS 184 H -0.08 0.04 0.19 -0.55 8.42 8.02 2dd7B1 LYS 184 HA -0.06 0.29 0.96 -0.75 4.32 4.76 2dd7B1 LYS 184 HB2 -0.04 -0.08 0.04 -0.04 1.87 1.74 2dd7B1 LYS 184 HB3 -0.03 0.01 0.14 -0.04 1.79 1.87 2dd7B1 LYS 184 HG2 -0.03 -0.04 -0.02 -0.04 1.46 1.33 2dd7B1 LYS 184 HG3 -0.02 0.39 -0.16 -0.04 1.46 1.63 2dd7B1 LYS 184 HD2 -0.05 0.10 -0.00 -0.04 1.69 1.70 2dd7B1 LYS 184 HD3 -0.05 -0.11 0.03 -0.04 1.68 1.51 2dd7B1 LYS 184 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.88 2dd7B1 LYS 184 HE3 -0.04 -0.02 -0.01 -0.04 2.99 2.88 2dd7B1 SER 185 H -0.09 -0.01 0.02 -0.55 8.46 7.84 2dd7B1 SER 185 HA -0.05 0.22 0.81 -0.75 4.49 4.71 2dd7B1 SER 185 HB2 -0.04 0.00 0.16 -0.04 3.95 4.03 2dd7B1 SER 185 HB3 -0.05 -0.04 0.05 -0.04 3.93 3.85 2dd7B1 GLY 186 H -0.13 0.28 -0.27 -0.55 8.43 7.76 2dd7B1 GLY 186 HA2 -0.09 0.09 0.49 -0.51 4.01 3.98 2dd7B1 GLY 186 HA3 -0.11 0.02 0.29 -0.51 4.01 3.70 2dd7B1 PRO 187 HA -0.26 0.29 0.83 -0.51 4.44 4.79 2dd7B1 PRO 187 HB2 -0.55 0.03 0.07 -0.04 2.28 1.79 2dd7B1 PRO 187 HB3 -0.22 -0.03 0.05 -0.04 2.02 1.78 2dd7B1 PRO 187 HG2 -0.30 0.02 0.02 -0.04 2.03 1.73 2dd7B1 PRO 187 HG3 -0.15 -0.02 0.04 -0.04 2.03 1.86 2dd7B1 PRO 187 HD2 -0.11 0.07 0.23 -0.04 3.68 3.83 2dd7B1 PRO 187 HD3 -0.11 0.10 0.14 -0.04 3.65 3.74 2dd7B1 MET 188 H -0.39 0.43 0.42 -0.55 8.47 8.39 2dd7B1 MET 188 HA -0.40 0.18 0.88 -0.75 4.52 4.43 2dd7B1 MET 188 HB2 -0.17 -0.07 0.05 -0.04 2.15 1.93 2dd7B1 MET 188 HB3 -0.21 -0.01 0.08 -0.04 2.03 1.85 2dd7B1 MET 188 HG2 -0.72 0.11 -0.27 -0.04 2.63 1.71 2dd7B1 MET 188 HG3 -1.42 -0.06 -0.07 -0.04 2.56 0.97 2dd7B1 MET 188 HE3 -0.08 -0.02 -0.14 -0.04 2.10 1.81 2dd7B1 PHE 189 H -0.36 0.68 0.43 -0.55 8.34 8.53 2dd7B1 PHE 189 HA -0.25 0.38 1.16 -0.75 4.62 5.16 2dd7B1 PHE 189 HB2 -1.78 -0.04 0.05 -0.04 3.15 1.34 2dd7B1 PHE 189 HB3 -0.54 -0.02 0.00 -0.04 3.06 2.45 2dd7B1 PHE 189 HD2 -0.30 0.09 -0.14 -0.04 7.28 6.88 2dd7B1 PHE 189 HE2 -0.08 -0.00 -0.11 -0.04 7.38 7.15 2dd7B1 PHE 189 HZ -0.06 -0.03 -0.08 -0.04 7.32 7.12 2dd7B1 THR 190 H -0.01 0.35 0.25 -0.55 8.28 8.32 2dd7B1 THR 190 HA 0.02 0.33 1.16 -0.75 4.39 5.14 2dd7B1 THR 190 HB -0.14 -0.10 0.04 -0.04 4.32 4.08 2dd7B1 THR 190 HG23 -0.11 0.02 -0.28 -0.04 1.22 0.81 2dd7B1 HIS 191 H 0.35 0.78 0.35 -0.55 8.41 9.34 2dd7B1 HIS 191 HA 0.07 0.23 1.01 -0.75 4.63 5.19 2dd7B1 HIS 191 HB2 0.16 -0.03 0.11 -0.04 3.26 3.46 2dd7B1 HIS 191 HB3 0.06 -0.01 0.22 -0.04 3.20 3.42 2dd7B1 HIS 191 HD2 -0.03 -0.04 -0.03 -0.04 6.97 6.83 2dd7B1 HIS 191 HE1 -0.01 -0.04 -0.14 -0.04 7.75 7.52 2dd7B1 ARG 192 H -0.44 0.64 0.42 -0.55 8.46 8.53 2dd7B1 ARG 192 HA -0.01 0.38 1.09 -0.75 4.34 5.05 2dd7B1 ARG 192 HB2 -0.25 -0.07 0.01 -0.04 1.90 1.54 2dd7B1 ARG 192 HB3 -0.13 0.02 -0.05 -0.04 1.80 1.59 2dd7B1 ARG 192 HG2 -0.08 0.06 -0.18 -0.04 1.67 1.43 2dd7B1 ARG 192 HG3 -0.18 -0.03 -0.50 -0.04 1.67 0.91 2dd7B1 ARG 192 HD2 -0.25 -0.04 -0.19 -0.04 3.22 2.70 2dd7B1 ARG 192 HD3 -0.11 0.04 -0.19 -0.04 3.22 2.92 2dd7B1 ARG 193 H 0.07 0.60 0.36 -0.55 8.46 8.94 2dd7B1 ARG 193 HA 0.02 0.08 0.75 -0.75 4.34 4.44 2dd7B1 ARG 193 HB2 0.09 0.02 0.11 -0.04 1.90 2.08 2dd7B1 ARG 193 HB3 0.19 -0.00 -0.12 -0.04 1.80 1.83 2dd7B1 ARG 193 HG2 0.25 -0.06 -0.35 -0.04 1.67 1.48 2dd7B1 ARG 193 HG3 0.13 0.06 -0.04 -0.04 1.67 1.78 2dd7B1 ARG 193 HD2 0.09 -0.01 -0.04 -0.04 3.22 3.23 2dd7B1 ARG 193 HD3 0.09 -0.00 -0.06 -0.04 3.22 3.21 2dd7B1 VAL 194 H 0.13 0.26 0.19 -0.55 8.24 8.26 2dd7B1 VAL 194 HA 0.14 0.32 1.17 -0.75 4.13 5.01 2dd7B1 VAL 194 HB 0.15 0.00 -0.02 -0.04 2.12 2.22 2dd7B1 VAL 194 HG13 0.13 -0.01 -0.32 -0.04 0.97 0.73 2dd7B1 VAL 194 HG23 0.24 -0.02 -0.12 -0.04 0.95 1.01 2dd7B1 GLU 195 H 0.11 0.64 0.34 -0.55 8.60 9.14 2dd7B1 GLU 195 HA 0.10 0.12 0.87 -0.75 4.29 4.62 2dd7B1 GLU 195 HB2 0.11 -0.04 0.25 -0.04 2.09 2.37 2dd7B1 GLU 195 HB3 0.08 0.02 0.07 -0.04 1.99 2.12 2dd7B1 GLU 195 HG2 0.11 0.04 -0.01 -0.04 2.34 2.44 2dd7B1 GLU 195 HG3 0.20 -0.03 -0.37 -0.04 2.34 2.10 2dd7B1 GLU 196 H 0.07 0.19 0.16 -0.55 8.60 8.47 2dd7B1 GLU 196 HA -0.17 0.34 1.13 -0.75 4.29 4.84 2dd7B1 GLU 196 HB2 0.07 0.02 0.08 -0.04 2.09 2.23 2dd7B1 GLU 196 HB3 -0.95 -0.02 0.00 -0.04 1.99 0.98 2dd7B1 GLU 196 HG2 0.11 0.04 -0.11 -0.04 2.34 2.34 2dd7B1 GLU 196 HG3 0.12 -0.09 -0.29 -0.04 2.34 2.04 2dd7B1 THR 197 H -0.40 0.62 0.22 -0.55 8.28 8.17 2dd7B1 THR 197 HA -0.09 0.12 0.74 -0.75 4.39 4.41 2dd7B1 THR 197 HB -0.03 -0.02 0.15 -0.04 4.32 4.38 2dd7B1 THR 197 HG23 -0.00 -0.00 -0.03 -0.04 1.22 1.14 2dd7B1 HIS 198 H -0.15 0.20 0.12 -0.55 8.41 8.05 2dd7B1 HIS 198 HA -0.11 0.35 1.32 -0.75 4.63 5.44 2dd7B1 HIS 198 HB2 -0.49 -0.04 -0.06 -0.04 3.26 2.63 2dd7B1 HIS 198 HB3 -0.26 0.12 0.06 -0.04 3.20 3.07 2dd7B1 HIS 198 HD2 -1.52 -0.09 -0.31 -0.04 6.97 5.01 2dd7B1 HIS 198 HE1 -0.06 0.09 -0.24 -0.04 7.75 7.49 2dd7B1 THR 199 H -0.01 0.50 0.33 -0.55 8.28 8.55 2dd7B1 THR 199 HA 0.01 0.20 0.70 -0.75 4.39 4.54 2dd7B1 THR 199 HB -0.01 -0.00 0.22 -0.04 4.32 4.48 2dd7B1 THR 199 HG23 0.01 0.06 -0.09 -0.04 1.22 1.16 2dd7B1 LYS 200 H -0.04 0.21 0.17 -0.55 8.42 8.21 2dd7B1 LYS 200 HA -0.15 0.15 0.55 -0.75 4.32 4.12 2dd7B1 LYS 200 HB2 -0.06 0.00 0.11 -0.04 1.87 1.88 2dd7B1 LYS 200 HB3 -0.12 0.07 0.23 -0.04 1.79 1.93 2dd7B1 LYS 200 HG2 -0.04 -0.10 0.07 -0.04 1.46 1.34 2dd7B1 LYS 200 HG3 -0.05 0.07 0.03 -0.04 1.46 1.47 2dd7B1 LYS 200 HD2 -0.14 0.24 -0.04 -0.04 1.69 1.71 2dd7B1 LYS 200 HD3 -0.13 -0.07 -0.03 -0.04 1.68 1.41 2dd7B1 LYS 200 HE2 -0.05 -0.06 -0.26 -0.04 2.99 2.58 2dd7B1 LYS 200 HE3 -0.01 -0.05 -0.08 -0.04 2.99 2.80 2dd7B1 GLU 201 H -0.05 -0.08 -0.33 -0.55 8.60 7.59 2dd7B1 GLU 201 HA -0.06 0.24 1.07 -0.75 4.29 4.78 2dd7B1 GLU 201 HB2 -0.03 -0.04 0.06 -0.04 2.09 2.05 2dd7B1 GLU 201 HB3 -0.03 0.06 0.00 -0.04 1.99 1.99 2dd7B1 GLU 201 HG2 -0.03 0.08 -0.09 -0.04 2.34 2.25 2dd7B1 GLU 201 HG3 -0.04 -0.10 -0.24 -0.04 2.34 1.91 2dd7B1 ASN 202 H -0.04 -0.02 0.03 -0.55 8.53 7.95 2dd7B1 ASN 202 HA -0.03 0.31 1.11 -0.75 4.76 5.39 2dd7B1 ASN 202 HB2 -0.01 -0.07 0.12 -0.04 2.88 2.88 2dd7B1 ASN 202 HB3 -0.00 0.09 0.00 -0.04 2.79 2.84 2dd7B1 ASN 202 HD21 -0.01 0.05 -0.09 -0.04 7.03 6.93 2dd7B1 ASN 202 HD22 -0.01 -0.06 -0.05 -0.04 7.74 7.58 2dd7B1 LEU 203 H -0.04 0.80 0.38 -0.55 8.37 8.96 2dd7B1 LEU 203 HA 0.09 0.08 1.03 -0.75 4.35 4.80 2dd7B1 LEU 203 HB2 -0.12 0.02 0.06 -0.04 1.64 1.56 2dd7B1 LEU 203 HB3 -0.33 0.01 -0.08 -0.04 1.64 1.19 2dd7B1 LEU 203 HG -0.66 -0.04 -0.06 -0.04 1.64 0.84 2dd7B1 LEU 203 HD13 -0.18 -0.05 -0.33 -0.04 0.93 0.34 2dd7B1 LEU 203 HD23 -0.37 -0.01 -0.14 -0.04 0.89 0.33 2dd7B1 ALA 204 H 0.40 0.28 0.24 -0.55 8.40 8.77 2dd7B1 ALA 204 HA 0.07 0.27 1.12 -0.75 4.34 5.04 2dd7B1 ALA 204 HB3 0.03 0.02 0.08 -0.04 1.41 1.49 2dd7B1 MET 205 H 0.05 0.61 0.39 -0.55 8.47 8.98 2dd7B1 MET 205 HA 0.03 0.33 0.93 -0.75 4.52 5.05 2dd7B1 MET 205 HB2 0.18 -0.04 -0.34 -0.04 2.15 1.91 2dd7B1 MET 205 HB3 0.12 -0.00 -0.11 -0.04 2.03 2.00 2dd7B1 MET 205 HG2 0.09 0.03 -0.40 -0.04 2.63 2.31 2dd7B1 MET 205 HG3 0.10 -0.03 -0.13 -0.04 2.56 2.46 2dd7B1 MET 205 HE3 0.15 -0.01 -0.25 -0.04 2.10 1.95 2dd7B1 VAL 206 H 0.04 0.50 0.41 -0.55 8.24 8.63 2dd7B1 VAL 206 HA -0.07 0.33 1.13 -0.75 4.13 4.77 2dd7B1 VAL 206 HB 0.05 -0.07 0.20 -0.04 2.12 2.25 2dd7B1 VAL 206 HG13 -0.24 0.02 -0.05 -0.04 0.97 0.66 2dd7B1 VAL 206 HG23 -0.00 -0.01 -0.02 -0.04 0.95 0.87 2dd7B1 GLU 207 H -0.16 0.59 0.34 -0.55 8.60 8.82 2dd7B1 GLU 207 HA 0.03 0.25 1.16 -0.75 4.29 4.97 2dd7B1 GLU 207 HB2 0.06 -0.05 -0.19 -0.04 2.09 1.87 2dd7B1 GLU 207 HB3 0.02 -0.02 -0.05 -0.04 1.99 1.91 2dd7B1 GLU 207 HG2 0.05 -0.00 -0.49 -0.04 2.34 1.86 2dd7B1 GLU 207 HG3 0.04 0.08 -0.08 -0.04 2.34 2.34 2dd7B1 TYR 208 H 0.19 0.61 0.36 -0.55 8.29 8.89 2dd7B1 TYR 208 HA 0.08 0.39 1.08 -0.75 4.56 5.35 2dd7B1 TYR 208 HB2 0.08 -0.09 0.14 -0.04 3.06 3.15 2dd7B1 TYR 208 HB3 0.07 0.04 0.05 -0.04 2.98 3.10 2dd7B1 TYR 208 HD2 0.05 0.08 -0.05 -0.04 7.15 7.20 2dd7B1 TYR 208 HE2 0.03 -0.02 -0.09 -0.04 6.85 6.74 2dd7B1 GLN 209 H 0.16 0.44 0.23 -0.55 8.47 8.75 2dd7B1 GLN 209 HA 0.10 0.34 1.17 -0.75 4.36 5.22 2dd7B1 GLN 209 HB2 0.10 0.02 0.01 -0.04 2.15 2.24 2dd7B1 GLN 209 HB3 0.02 -0.04 -0.07 -0.04 2.02 1.88 2dd7B1 GLN 209 HG2 0.02 -0.01 -0.22 -0.04 2.40 2.15 2dd7B1 GLN 209 HG3 0.09 -0.03 -0.49 -0.04 2.39 1.92 2dd7B1 GLN 209 HE21 0.23 0.28 -0.28 -0.04 6.97 7.16 2dd7B1 GLN 209 HE22 0.19 0.02 -0.33 -0.04 7.69 7.53 2dd7B1 GLN 210 H 0.12 0.71 0.33 -0.55 8.47 9.08 2dd7B1 GLN 210 HA 0.05 0.11 1.07 -0.75 4.36 4.84 2dd7B1 GLN 210 HB2 0.10 -0.01 0.10 -0.04 2.15 2.30 2dd7B1 GLN 210 HB3 0.08 0.01 -0.05 -0.04 2.02 2.02 2dd7B1 GLN 210 HG2 0.06 0.02 0.08 -0.04 2.40 2.53 2dd7B1 GLN 210 HG3 0.07 0.01 -0.17 -0.04 2.39 2.26 2dd7B1 GLN 210 HE21 -0.05 -0.03 -0.05 -0.04 6.97 6.80 2dd7B1 GLN 210 HE22 0.02 0.06 -0.07 -0.04 7.69 7.66 2dd7B1 VAL 211 H -0.13 0.71 0.32 -0.55 8.24 8.59 2dd7B1 VAL 211 HA -0.06 0.24 0.99 -0.75 4.13 4.55 2dd7B1 VAL 211 HB -0.78 0.03 0.24 -0.04 2.12 1.57 2dd7B1 VAL 211 HG13 -0.17 -0.01 -0.10 -0.04 0.97 0.65 2dd7B1 VAL 211 HG23 -0.68 -0.04 -0.08 -0.04 0.95 0.11 2dd7B1 PHE 212 H -0.16 0.74 0.48 -0.55 8.34 8.84 2dd7B1 PHE 212 HA -0.00 0.13 0.78 -0.75 4.62 4.77 2dd7B1 PHE 212 HB2 0.01 -0.08 0.15 -0.04 3.15 3.20 2dd7B1 PHE 212 HB3 -0.00 0.06 -0.16 -0.04 3.06 2.91 2dd7B1 PHE 212 HD2 0.02 0.14 -0.10 -0.04 7.28 7.30 2dd7B1 PHE 212 HE2 -0.06 -0.04 -0.15 -0.04 7.38 7.09 2dd7B1 PHE 212 HZ -0.12 -0.02 -0.10 -0.04 7.32 7.03 2dd7B1 ASN 213 H 0.18 0.10 0.21 -0.55 8.53 8.48 2dd7B1 ASN 213 HA 0.01 0.19 0.90 -0.75 4.76 5.12 2dd7B1 ASN 213 HB2 -0.04 0.04 0.20 -0.04 2.88 3.05 2dd7B1 ASN 213 HB3 -0.09 0.04 -0.00 -0.04 2.79 2.69 2dd7B1 ASN 213 HD21 0.01 0.03 -0.06 -0.04 7.03 6.98 2dd7B1 ASN 213 HD22 -0.04 0.02 -0.07 -0.04 7.74 7.61 2dd7B1 SER 214 H 0.30 0.12 0.16 -0.55 8.46 8.49 2dd7B1 SER 214 HA 0.10 0.17 0.81 -0.75 4.49 4.82 2dd7B1 SER 214 HB2 0.08 -0.00 0.01 -0.04 3.95 4.00 2dd7B1 SER 214 HB3 0.05 0.04 0.10 -0.04 3.93 4.08 2dd7B1 ALA 215 H 0.05 0.09 0.11 -0.55 8.40 8.10 2dd7B1 ALA 215 HA 0.03 0.07 0.40 -0.75 4.34 4.08 2dd7B1 ALA 215 HB3 -0.00 0.01 0.07 -0.04 1.41 1.45 2dd7B1 PRO 216 HA -0.12 0.11 0.46 -0.51 4.44 4.37 2dd7B1 PRO 216 HB2 -0.12 0.01 -0.02 -0.04 2.28 2.11 2dd7B1 PRO 216 HB3 -0.22 0.04 0.09 -0.04 2.02 1.89 2dd7B1 PRO 216 HG2 -0.08 -0.11 0.12 -0.04 2.03 1.92 2dd7B1 PRO 216 HG3 -0.11 0.05 0.07 -0.04 2.03 2.00 2dd7B1 PRO 216 HD2 -0.06 0.05 0.21 -0.04 3.68 3.85 2dd7B1 PRO 216 HD3 -0.13 0.15 0.17 -0.04 3.65 3.80 2dd7B1 ARG 217 H -0.05 0.05 -0.14 -0.55 8.46 7.77 2dd7B1 ARG 217 HA -0.04 0.27 0.66 -0.75 4.34 4.49 2dd7B1 ARG 217 HB2 -0.03 -0.01 0.04 -0.04 1.90 1.86 2dd7B1 ARG 217 HB3 -0.03 0.03 0.03 -0.04 1.80 1.79 2dd7B1 ARG 217 HG2 -0.05 0.07 -0.14 -0.04 1.67 1.51 2dd7B1 ARG 217 HG3 -0.06 -0.07 -0.11 -0.04 1.67 1.39 2dd7B1 ARG 217 HD2 -0.03 0.01 -0.02 -0.04 3.22 3.14 2dd7B1 ARG 217 HD3 -0.04 0.01 -0.03 -0.04 3.22 3.12