============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. TYR 4 0.840 118.664 76.447 11.507 -99.200 -91.000 TYR 5 0.840 111.567 78.534 16.984 -99.200 -91.000 TYR 23 0.840 117.060 59.738 27.204 -99.200 -91.000 TYR 24 0.840 112.168 63.499 24.623 -99.200 -91.000 PHE 30 1.000 112.011 67.417 18.174 -99.200 -91.000 TYR 34 0.840 123.663 74.283 11.673 -99.200 -91.000 TYR 41 0.840 125.693 77.208 21.911 -99.200 -91.000 TYR 43 0.840 121.782 77.101 16.770 -99.200 -91.000 TYR 44 0.840 116.024 71.430 18.680 -99.200 -91.000 HIS 51 0.900 108.221 65.554 12.918 -99.200 -91.000 TYR 60 0.840 97.955 62.910 29.642 -99.200 -91.000 PHE 80 1.000 90.324 53.809 14.572 -99.200 -91.000 PHE 82 1.000 99.980 53.496 20.277 -99.200 -91.000 TYR 83 0.840 96.053 57.211 19.616 -99.200 -91.000 PHE 96 1.000 95.643 45.615 39.730 -99.200 -91.000 TYR 117 0.840 85.774 40.165 70.299 -99.200 -91.000 PHE 124 1.000 81.606 39.955 74.984 -99.200 -91.000 TYR 151 0.840 98.231 27.917 57.975 -99.200 -91.000 PHE 157 1.000 96.443 26.238 44.296 -99.200 -91.000 PHE 164 1.000 96.029 43.704 49.138 -99.200 -91.000 TYR 169 0.840 99.393 32.769 58.441 -99.200 -91.000 PHE 173 1.000 90.002 23.469 68.145 -99.200 -91.000 PHE 175 1.000 82.259 22.320 72.303 -99.200 -91.000 TYR 178 0.840 89.818 18.984 72.266 -99.200 -91.000 TYR 186 0.840 95.419 23.498 64.580 -99.200 -91.000 HIS 188 0.900 88.551 20.457 57.157 -99.200 -91.000 PHE 190 1.000 90.065 29.029 58.446 -99.200 -91.000 TYR 216 0.840 79.728 31.084 63.689 -99.200 -91.000 TYR 221 0.840 93.010 33.640 73.280 -99.200 -91.000 PHE 223 1.000 100.031 31.647 71.162 -99.200 -91.000 HIS 227 0.900 96.884 34.109 79.401 -99.200 -91.000 TYR 228 0.840 95.369 27.285 71.207 -99.200 -91.000 PHE 229 1.000 93.628 22.828 77.235 -99.200 -91.000 TYR 238 0.840 78.682 31.625 76.814 -99.200 -91.000 TYR 251 0.840 84.307 27.376 61.403 -99.200 -91.000 HIS 258 0.900 104.613 43.509 66.470 -99.200 -91.000 TYR 259 0.840 101.937 41.561 59.449 -99.200 -91.000 TYR 267 0.840 102.075 35.634 66.148 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d71A1 LYS 2 HA -0.07 -0.14 0.27 -0.75 4.32 3.62 3d71A1 LYS 2 HB2 -0.02 -0.02 0.05 -0.04 1.87 1.84 3d71A1 LYS 2 HB3 -0.04 0.02 0.05 -0.04 1.79 1.79 3d71A1 LYS 2 HG2 -0.04 0.04 -0.20 -0.04 1.46 1.21 3d71A1 LYS 2 HG3 -0.05 -0.05 -0.07 -0.04 1.46 1.25 3d71A1 LYS 2 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.63 3d71A1 LYS 2 HD3 -0.02 0.02 -0.03 -0.04 1.68 1.61 3d71A1 LYS 2 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.92 3d71A1 LYS 2 HE3 -0.01 0.03 -0.00 -0.04 2.99 2.97 3d71A1 GLU 3 H -0.11 0.06 0.11 -0.55 8.60 8.11 3d71A1 GLU 3 HA -0.17 -0.03 0.32 -0.75 4.29 3.66 3d71A1 GLU 3 HB2 -0.10 -0.01 0.18 -0.04 2.09 2.12 3d71A1 GLU 3 HB3 -0.08 -0.04 0.03 -0.04 1.99 1.86 3d71A1 GLU 3 HG2 -0.07 0.08 -0.51 -0.04 2.34 1.80 3d71A1 GLU 3 HG3 -0.08 0.03 0.06 -0.04 2.34 2.31 3d71A1 SER 4 H -0.28 0.21 -0.35 -0.55 8.46 7.49 3d71A1 SER 4 HA -0.28 0.00 0.36 -0.75 4.49 3.83 3d71A1 SER 4 HB2 -0.12 0.18 -0.12 -0.04 3.95 3.85 3d71A1 SER 4 HB3 -0.16 0.05 -0.13 -0.04 3.93 3.65 3d71A1 TYR 5 H 0.00 0.14 0.10 -0.55 8.29 7.98 3d71A1 TYR 5 HA -0.04 0.29 1.05 -0.75 4.56 5.10 3d71A1 TYR 5 HB2 0.08 -0.02 -0.05 -0.04 3.06 3.03 3d71A1 TYR 5 HB3 0.32 -0.03 -0.02 -0.04 2.98 3.21 3d71A1 TYR 5 HD2 -0.03 -0.02 -0.31 -0.04 7.15 6.76 3d71A1 TYR 5 HE2 -0.15 0.00 -0.15 -0.04 6.85 6.51 3d71A1 TYR 6 H 0.42 0.65 0.36 -0.55 8.29 9.18 3d71A1 TYR 6 HA 0.21 0.15 0.83 -0.75 4.56 4.99 3d71A1 TYR 6 HB2 0.28 -0.01 0.11 -0.04 3.06 3.41 3d71A1 TYR 6 HB3 0.16 -0.05 0.01 -0.04 2.98 3.06 3d71A1 TYR 6 HD2 0.15 -0.02 -0.18 -0.04 7.15 7.05 3d71A1 TYR 6 HE2 0.08 -0.03 -0.05 -0.04 6.85 6.81 3d71A1 SER 7 H 0.30 0.12 0.21 -0.55 8.46 8.54 3d71A1 SER 7 HA -0.01 0.35 0.82 -0.75 4.49 4.90 3d71A1 SER 7 HB2 -0.01 0.00 0.19 -0.04 3.95 4.09 3d71A1 SER 7 HB3 0.20 0.12 0.12 -0.04 3.93 4.32 3d71A1 ILE 8 H -0.04 0.30 0.26 -0.55 8.25 8.22 3d71A1 ILE 8 HA 0.05 0.09 0.34 -0.75 4.18 3.92 3d71A1 ILE 8 HB 0.04 0.07 0.21 -0.04 1.89 2.18 3d71A1 ILE 8 HG12 -0.03 -0.05 -0.01 -0.04 1.49 1.35 3d71A1 ILE 8 HG13 0.02 0.02 0.05 -0.04 1.21 1.26 3d71A1 ILE 8 HG23 -0.09 -0.00 0.01 -0.04 0.93 0.82 3d71A1 ILE 8 HD13 0.04 0.02 0.00 -0.04 0.88 0.90 3d71A1 GLY 9 H -0.02 0.10 -0.19 -0.55 8.43 7.77 3d71A1 GLY 9 HA2 -0.03 0.07 0.37 -0.51 4.01 3.90 3d71A1 GLY 9 HA3 -0.01 0.08 0.27 -0.51 4.01 3.84 3d71A1 GLU 10 H 0.05 0.15 -0.29 -0.55 8.60 7.96 3d71A1 GLU 10 HA 0.01 0.11 0.51 -0.75 4.29 4.16 3d71A1 GLU 10 HB2 0.18 0.02 0.24 -0.04 2.09 2.50 3d71A1 GLU 10 HB3 0.10 0.08 0.04 -0.04 1.99 2.16 3d71A1 GLU 10 HG2 0.10 0.09 0.06 -0.04 2.34 2.54 3d71A1 GLU 10 HG3 0.12 -0.09 0.08 -0.04 2.34 2.40 3d71A1 VAL 11 H -0.02 0.47 -0.06 -0.55 8.24 8.08 3d71A1 VAL 11 HA -0.23 0.03 0.37 -0.75 4.13 3.54 3d71A1 VAL 11 HB -0.27 0.12 0.07 -0.04 2.12 2.00 3d71A1 VAL 11 HG13 -0.22 0.00 -0.15 -0.04 0.97 0.56 3d71A1 VAL 11 HG23 -0.12 0.01 -0.10 -0.04 0.95 0.70 3d71A1 SER 12 H -0.09 0.52 -0.26 -0.55 8.46 8.09 3d71A1 SER 12 HA -0.08 0.05 0.31 -0.75 4.49 4.03 3d71A1 SER 12 HB2 -0.06 -0.07 0.03 -0.04 3.95 3.80 3d71A1 SER 12 HB3 -0.05 0.10 0.14 -0.04 3.93 4.07 3d71A1 LYS 13 H -0.06 0.37 -0.24 -0.55 8.42 7.93 3d71A1 LYS 13 HA -0.04 0.05 0.55 -0.75 4.32 4.13 3d71A1 LYS 13 HB2 -0.04 0.06 0.20 -0.04 1.87 2.05 3d71A1 LYS 13 HB3 -0.03 -0.02 0.05 -0.04 1.79 1.75 3d71A1 LYS 13 HG2 -0.02 -0.03 0.03 -0.04 1.46 1.40 3d71A1 LYS 13 HG3 -0.02 0.11 0.10 -0.04 1.46 1.60 3d71A1 LYS 13 HD2 -0.00 -0.03 0.02 -0.04 1.69 1.64 3d71A1 LYS 13 HD3 -0.01 0.00 0.02 -0.04 1.68 1.65 3d71A1 LYS 13 HE2 -0.01 -0.00 0.00 -0.04 2.99 2.94 3d71A1 LYS 13 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.91 3d71A1 LEU 14 H -0.11 0.50 -0.03 -0.55 8.37 8.19 3d71A1 LEU 14 HA -0.07 0.05 0.42 -0.75 4.35 3.99 3d71A1 LEU 14 HB2 -0.21 0.00 0.18 -0.04 1.64 1.57 3d71A1 LEU 14 HB3 -0.15 -0.02 -0.02 -0.04 1.64 1.41 3d71A1 LEU 14 HG -0.17 0.07 0.04 -0.04 1.64 1.54 3d71A1 LEU 14 HD13 -0.62 -0.03 -0.08 -0.04 0.93 0.15 3d71A1 LEU 14 HD23 -0.08 -0.00 -0.00 -0.04 0.89 0.77 3d71A1 ALA 15 H -0.10 0.64 -0.00 -0.55 8.40 8.39 3d71A1 ALA 15 HA -0.06 0.12 0.57 -0.75 4.34 4.22 3d71A1 ALA 15 HB3 -0.09 -0.02 0.01 -0.04 1.41 1.27 3d71A1 ASN 16 H -0.06 0.21 -0.58 -0.55 8.53 7.55 3d71A1 ASN 16 HA -0.04 0.07 0.31 -0.75 4.76 4.35 3d71A1 ASN 16 HB2 -0.03 0.05 -0.12 -0.04 2.88 2.74 3d71A1 ASN 16 HB3 -0.03 0.16 -0.07 -0.04 2.79 2.80 3d71A1 ASN 16 HD21 -0.01 -0.06 0.05 -0.04 7.03 6.97 3d71A1 ASN 16 HD22 -0.02 0.04 0.07 -0.04 7.74 7.78 3d71A1 VAL 17 H -0.05 0.36 -0.01 -0.55 8.24 7.99 3d71A1 VAL 17 HA -0.02 0.14 0.76 -0.75 4.13 4.26 3d71A1 VAL 17 HB -0.05 -0.06 -0.12 -0.04 2.12 1.85 3d71A1 VAL 17 HG13 -0.02 0.02 -0.14 -0.04 0.97 0.78 3d71A1 VAL 17 HG23 -0.01 0.07 -0.25 -0.04 0.95 0.72 3d71A1 SER 18 H -0.05 0.14 0.10 -0.55 8.46 8.10 3d71A1 SER 18 HA -0.05 0.18 0.43 -0.75 4.49 4.29 3d71A1 SER 18 HB2 -0.05 -0.03 0.14 -0.04 3.95 3.96 3d71A1 SER 18 HB3 -0.05 0.17 0.12 -0.04 3.93 4.13 3d71A1 ILE 19 H -0.05 0.21 0.18 -0.55 8.25 8.04 3d71A1 ILE 19 HA -0.06 0.12 0.40 -0.75 4.18 3.89 3d71A1 ILE 19 HB -0.05 0.00 0.13 -0.04 1.89 1.93 3d71A1 ILE 19 HG12 -0.05 -0.00 -0.12 -0.04 1.49 1.27 3d71A1 ILE 19 HG13 -0.05 0.05 0.08 -0.04 1.21 1.25 3d71A1 ILE 19 HG23 -0.05 0.01 -0.10 -0.04 0.93 0.75 3d71A1 ILE 19 HD13 -0.04 0.01 0.02 -0.04 0.88 0.82 3d71A1 LYS 20 H -0.06 0.09 -0.13 -0.55 8.42 7.77 3d71A1 LYS 20 HA -0.04 0.11 0.38 -0.75 4.32 4.01 3d71A1 LYS 20 HB2 -0.06 -0.04 0.10 -0.04 1.87 1.83 3d71A1 LYS 20 HB3 -0.08 0.07 -0.06 -0.04 1.79 1.68 3d71A1 LYS 20 HG2 -0.05 0.06 0.01 -0.04 1.46 1.43 3d71A1 LYS 20 HG3 -0.04 0.03 0.03 -0.04 1.46 1.43 3d71A1 LYS 20 HD2 -0.04 -0.09 -0.02 -0.04 1.69 1.50 3d71A1 LYS 20 HD3 -0.04 0.02 0.01 -0.04 1.68 1.63 3d71A1 LYS 20 HE2 -0.02 0.01 0.00 -0.04 2.99 2.94 3d71A1 LYS 20 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.92 3d71A1 ALA 21 H -0.13 0.02 -0.33 -0.55 8.40 7.41 3d71A1 ALA 21 HA -0.31 0.06 0.35 -0.75 4.34 3.70 3d71A1 ALA 21 HB3 -0.36 0.06 0.05 -0.04 1.41 1.11 3d71A1 LEU 22 H -0.14 0.47 -0.26 -0.55 8.37 7.90 3d71A1 LEU 22 HA 0.05 0.06 0.34 -0.75 4.35 4.04 3d71A1 LEU 22 HB2 -0.03 0.07 0.13 -0.04 1.64 1.78 3d71A1 LEU 22 HB3 0.07 -0.03 -0.05 -0.04 1.64 1.59 3d71A1 LEU 22 HG -0.06 0.11 -0.15 -0.04 1.64 1.50 3d71A1 LEU 22 HD13 -0.15 -0.04 -0.14 -0.04 0.93 0.56 3d71A1 LEU 22 HD23 0.11 -0.00 -0.12 -0.04 0.89 0.84 3d71A1 ARG 23 H -0.01 0.53 -0.10 -0.55 8.46 8.32 3d71A1 ARG 23 HA 0.05 0.03 0.42 -0.75 4.34 4.08 3d71A1 ARG 23 HB2 0.02 0.10 0.15 -0.04 1.90 2.13 3d71A1 ARG 23 HB3 0.02 -0.02 0.05 -0.04 1.80 1.81 3d71A1 ARG 23 HG2 0.00 -0.06 0.06 -0.04 1.67 1.62 3d71A1 ARG 23 HG3 -0.02 0.14 0.05 -0.04 1.67 1.80 3d71A1 ARG 23 HD2 -0.01 0.01 0.00 -0.04 3.22 3.17 3d71A1 ARG 23 HD3 -0.02 0.03 0.02 -0.04 3.22 3.20 3d71A1 TYR 24 H 0.07 0.54 -0.16 -0.55 8.29 8.19 3d71A1 TYR 24 HA 0.01 0.00 0.41 -0.75 4.56 4.24 3d71A1 TYR 24 HB2 -0.07 0.03 0.10 -0.04 3.06 3.08 3d71A1 TYR 24 HB3 -0.15 0.10 0.13 -0.04 2.98 3.02 3d71A1 TYR 24 HD2 0.10 0.01 -0.04 -0.04 7.15 7.18 3d71A1 TYR 24 HE2 0.07 -0.01 -0.03 -0.04 6.85 6.84 3d71A1 TYR 25 H 0.03 0.74 -0.06 -0.55 8.29 8.45 3d71A1 TYR 25 HA -0.03 -0.03 0.34 -0.75 4.56 4.10 3d71A1 TYR 25 HB2 0.20 0.16 0.09 -0.04 3.06 3.47 3d71A1 TYR 25 HB3 0.18 -0.11 0.01 -0.04 2.98 3.02 3d71A1 TYR 25 HD2 0.11 -0.04 -0.13 -0.04 7.15 7.05 3d71A1 TYR 25 HE2 0.09 -0.02 -0.08 -0.04 6.85 6.80 3d71A1 ASP 26 H 0.12 0.33 -0.61 -0.55 8.40 7.69 3d71A1 ASP 26 HA 0.05 0.03 0.35 -0.75 4.63 4.31 3d71A1 ASP 26 HB2 0.09 0.06 0.17 -0.04 2.71 2.99 3d71A1 ASP 26 HB3 0.03 0.18 0.28 -0.04 2.70 3.14 3d71A1 LYS 27 H -0.01 0.56 0.13 -0.55 8.42 8.54 3d71A1 LYS 27 HA -0.04 0.02 0.35 -0.75 4.32 3.90 3d71A1 LYS 27 HB2 -0.01 -0.00 0.14 -0.04 1.87 1.95 3d71A1 LYS 27 HB3 -0.14 0.05 0.15 -0.04 1.79 1.81 3d71A1 LYS 27 HG2 -0.05 0.02 -0.09 -0.04 1.46 1.31 3d71A1 LYS 27 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.41 3d71A1 LYS 27 HD2 -0.02 0.00 -0.06 -0.04 1.69 1.57 3d71A1 LYS 27 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.60 3d71A1 LYS 27 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 3d71A1 LYS 27 HE3 0.08 0.01 -0.01 -0.04 2.99 3.03 3d71A1 ILE 28 H -0.21 0.60 -0.20 -0.55 8.25 7.89 3d71A1 ILE 28 HA -0.14 0.05 0.39 -0.75 4.18 3.73 3d71A1 ILE 28 HB -0.59 0.01 0.04 -0.04 1.89 1.31 3d71A1 ILE 28 HG12 -0.10 -0.10 -0.07 -0.04 1.49 1.18 3d71A1 ILE 28 HG13 -0.08 0.05 0.01 -0.04 1.21 1.15 3d71A1 ILE 28 HG23 -0.06 -0.02 -0.11 -0.04 0.93 0.69 3d71A1 ILE 28 HD13 -0.09 -0.00 -0.00 -0.04 0.88 0.74 3d71A1 ASP 29 H -0.04 0.49 -0.78 -0.55 8.40 7.52 3d71A1 ASP 29 HA -0.02 0.04 0.24 -0.75 4.63 4.14 3d71A1 ASP 29 HB2 -0.04 0.17 -0.14 -0.04 2.71 2.66 3d71A1 ASP 29 HB3 -0.03 -0.07 0.22 -0.04 2.70 2.78 3d71A1 LEU 30 H 0.02 0.47 -0.08 -0.55 8.37 8.24 3d71A1 LEU 30 HA -0.02 0.17 0.73 -0.75 4.35 4.48 3d71A1 LEU 30 HB2 -0.06 0.02 -0.08 -0.04 1.64 1.48 3d71A1 LEU 30 HB3 -0.02 -0.01 0.06 -0.04 1.64 1.64 3d71A1 LEU 30 HG -0.12 -0.01 -0.25 -0.04 1.64 1.21 3d71A1 LEU 30 HD13 -0.09 0.01 -0.05 -0.04 0.93 0.76 3d71A1 LEU 30 HD23 -0.44 -0.03 -0.04 -0.04 0.89 0.34 3d71A1 PHE 31 H 0.16 0.48 -0.09 -0.55 8.34 8.34 3d71A1 PHE 31 HA 0.03 0.10 0.52 -0.75 4.62 4.51 3d71A1 PHE 31 HB2 0.02 0.09 -0.29 -0.04 3.15 2.92 3d71A1 PHE 31 HB3 0.16 -0.07 -0.05 -0.04 3.06 3.06 3d71A1 PHE 31 HD2 0.14 0.03 -0.08 -0.04 7.28 7.34 3d71A1 PHE 31 HE2 0.06 0.03 -0.12 -0.04 7.38 7.31 3d71A1 PHE 31 HZ 0.14 -0.09 -0.23 -0.04 7.32 7.11 3d71A1 LYS 32 H -0.14 0.19 -0.02 -0.55 8.42 7.89 3d71A1 LYS 32 HA -0.09 0.18 0.84 -0.75 4.32 4.50 3d71A1 LYS 32 HB2 -0.11 0.02 -0.08 -0.04 1.87 1.66 3d71A1 LYS 32 HB3 -0.09 0.04 0.04 -0.04 1.79 1.73 3d71A1 LYS 32 HG2 -0.03 0.12 -0.07 -0.04 1.46 1.44 3d71A1 LYS 32 HG3 -0.04 -0.08 -0.14 -0.04 1.46 1.15 3d71A1 LYS 32 HD2 -0.04 0.04 -0.03 -0.04 1.69 1.62 3d71A1 LYS 32 HD3 -0.05 -0.02 -0.05 -0.04 1.68 1.52 3d71A1 LYS 32 HE2 -0.04 -0.03 -0.02 -0.04 2.99 2.86 3d71A1 LYS 32 HE3 -0.06 -0.02 -0.03 -0.04 2.99 2.84 3d71A1 PRO 33 HA -0.73 -0.05 0.41 -0.51 4.44 3.56 3d71A1 PRO 33 HB2 -0.63 0.10 -0.03 -0.04 2.28 1.68 3d71A1 PRO 33 HB3 -1.61 -0.06 -0.10 -0.04 2.02 0.21 3d71A1 PRO 33 HG2 -0.27 0.06 -0.04 -0.04 2.03 1.73 3d71A1 PRO 33 HG3 -0.30 0.01 0.02 -0.04 2.03 1.72 3d71A1 PRO 33 HD2 -0.14 0.13 0.18 -0.04 3.68 3.81 3d71A1 PRO 33 HD3 -0.12 0.14 0.11 -0.04 3.65 3.74 3d71A1 ALA 34 H -0.16 -0.00 0.33 -0.55 8.40 8.02 3d71A1 ALA 34 HA -0.01 0.09 0.40 -0.75 4.34 4.07 3d71A1 ALA 34 HB3 0.16 -0.03 0.15 -0.04 1.41 1.65 3d71A1 TYR 35 H -0.17 0.44 -0.10 -0.55 8.29 7.90 3d71A1 TYR 35 HA -0.13 0.18 0.74 -0.75 4.56 4.60 3d71A1 TYR 35 HB2 -0.18 0.09 -0.21 -0.04 3.06 2.72 3d71A1 TYR 35 HB3 -0.81 -0.09 -0.09 -0.04 2.98 1.95 3d71A1 TYR 35 HD2 -0.37 0.00 -0.10 -0.04 7.15 6.64 3d71A1 TYR 35 HE2 -0.15 -0.00 -0.09 -0.04 6.85 6.57 3d71A1 VAL 36 H -0.50 0.28 0.07 -0.55 8.24 7.54 3d71A1 VAL 36 HA -0.36 0.23 1.01 -0.75 4.13 4.26 3d71A1 VAL 36 HB -0.22 -0.01 -0.11 -0.04 2.12 1.74 3d71A1 VAL 36 HG13 -0.16 -0.00 0.01 -0.04 0.97 0.77 3d71A1 VAL 36 HG23 -0.14 0.06 -0.31 -0.04 0.95 0.52 3d71A1 ASP 37 H -0.20 0.37 0.03 -0.55 8.40 8.05 3d71A1 ASP 37 HA -0.25 0.11 0.41 -0.75 4.63 4.14 3d71A1 ASP 37 HB2 0.17 0.07 0.07 -0.04 2.71 2.98 3d71A1 ASP 37 HB3 0.08 -0.13 0.14 -0.04 2.70 2.75 3d71A1 PRO 38 HA -0.05 0.13 0.36 -0.51 4.44 4.37 3d71A1 PRO 38 HB2 -0.00 0.04 0.05 -0.04 2.28 2.33 3d71A1 PRO 38 HB3 -0.01 0.07 0.16 -0.04 2.02 2.20 3d71A1 PRO 38 HG2 0.02 -0.03 0.04 -0.04 2.03 2.02 3d71A1 PRO 38 HG3 0.06 0.06 0.08 -0.04 2.03 2.19 3d71A1 PRO 38 HD2 0.06 -0.02 0.23 -0.04 3.68 3.91 3d71A1 PRO 38 HD3 0.00 0.26 0.28 -0.04 3.65 4.15 3d71A1 ASP 39 H -0.01 -0.06 -0.39 -0.55 8.40 7.39 3d71A1 ASP 39 HA -0.01 0.25 0.82 -0.75 4.63 4.93 3d71A1 ASP 39 HB2 -0.02 -0.11 0.10 -0.04 2.71 2.64 3d71A1 ASP 39 HB3 -0.02 0.06 0.02 -0.04 2.70 2.72 3d71A1 THR 40 H -0.04 -0.02 0.04 -0.55 8.28 7.72 3d71A1 THR 40 HA -0.02 0.21 0.57 -0.75 4.39 4.40 3d71A1 THR 40 HB -0.19 0.02 0.09 -0.04 4.32 4.20 3d71A1 THR 40 HG23 -0.16 -0.13 0.01 -0.04 1.22 0.90 3d71A1 SER 41 H 0.00 0.38 -0.29 -0.55 8.46 8.00 3d71A1 SER 41 HA -0.02 0.13 0.17 -0.75 4.49 4.02 3d71A1 SER 41 HB2 0.06 0.14 -0.37 -0.04 3.95 3.74 3d71A1 SER 41 HB3 0.02 -0.07 0.09 -0.04 3.93 3.92 3d71A1 TYR 42 H 0.28 -0.10 -0.72 -0.55 8.29 7.20 3d71A1 TYR 42 HA -0.14 0.04 0.40 -0.75 4.56 4.11 3d71A1 TYR 42 HB2 0.11 -0.10 0.04 -0.04 3.06 3.07 3d71A1 TYR 42 HB3 -0.42 0.01 -0.05 -0.04 2.98 2.49 3d71A1 TYR 42 HD2 0.02 0.11 -0.03 -0.04 7.15 7.20 3d71A1 TYR 42 HE2 0.02 0.03 0.03 -0.04 6.85 6.90 3d71A1 ARG 43 H -0.31 0.04 0.24 -0.55 8.46 7.88 3d71A1 ARG 43 HA -0.30 0.24 0.92 -0.75 4.34 4.45 3d71A1 ARG 43 HB2 -0.07 -0.17 0.18 -0.04 1.90 1.80 3d71A1 ARG 43 HB3 -0.33 0.04 0.02 -0.04 1.80 1.49 3d71A1 ARG 43 HG2 -0.15 0.13 -0.02 -0.04 1.67 1.59 3d71A1 ARG 43 HG3 -0.12 -0.01 0.07 -0.04 1.67 1.57 3d71A1 ARG 43 HD2 0.04 -0.10 -0.00 -0.04 3.22 3.12 3d71A1 ARG 43 HD3 -0.02 0.04 0.00 -0.04 3.22 3.20 3d71A1 TYR 44 H -0.30 0.86 0.37 -0.55 8.29 8.67 3d71A1 TYR 44 HA 0.04 0.35 1.16 -0.75 4.56 5.35 3d71A1 TYR 44 HB2 -0.38 0.07 0.03 -0.04 3.06 2.74 3d71A1 TYR 44 HB3 -0.29 -0.06 -0.06 -0.04 2.98 2.52 3d71A1 TYR 44 HD2 -0.02 0.03 -0.28 -0.04 7.15 6.84 3d71A1 TYR 44 HE2 0.12 -0.04 -0.12 -0.04 6.85 6.77 3d71A1 TYR 45 H 0.47 0.64 0.31 -0.55 8.29 9.16 3d71A1 TYR 45 HA 0.17 0.00 1.09 -0.75 4.56 5.07 3d71A1 TYR 45 HB2 0.30 -0.03 0.01 -0.04 3.06 3.30 3d71A1 TYR 45 HB3 0.23 0.09 -0.00 -0.04 2.98 3.26 3d71A1 TYR 45 HD2 -0.04 0.07 -0.23 -0.04 7.15 6.92 3d71A1 TYR 45 HE2 -0.18 0.03 -0.25 -0.04 6.85 6.41 3d71A1 THR 46 H 0.31 0.10 0.24 -0.55 8.28 8.38 3d71A1 THR 46 HA 0.17 0.29 0.74 -0.75 4.39 4.84 3d71A1 THR 46 HB 0.09 -0.01 0.18 -0.04 4.32 4.54 3d71A1 THR 46 HG23 0.20 0.04 0.04 -0.04 1.22 1.46 3d71A1 ASP 47 H 0.06 0.33 0.21 -0.55 8.40 8.45 3d71A1 ASP 47 HA 0.51 0.10 0.44 -0.75 4.63 4.93 3d71A1 ASP 47 HB2 0.15 0.11 0.11 -0.04 2.71 3.04 3d71A1 ASP 47 HB3 0.09 0.04 0.12 -0.04 2.70 2.90 3d71A1 SER 48 H 0.11 0.04 -0.16 -0.55 8.46 7.91 3d71A1 SER 48 HA 0.06 0.18 0.48 -0.75 4.49 4.46 3d71A1 SER 48 HB2 0.04 0.07 0.09 -0.04 3.95 4.11 3d71A1 SER 48 HB3 0.05 0.01 0.10 -0.04 3.93 4.04 3d71A1 GLN 49 H 0.19 0.14 -0.29 -0.55 8.47 7.97 3d71A1 GLN 49 HA 0.12 0.19 0.62 -0.75 4.36 4.53 3d71A1 GLN 49 HB2 0.43 0.07 0.09 -0.04 2.15 2.70 3d71A1 GLN 49 HB3 0.24 0.02 0.08 -0.04 2.02 2.32 3d71A1 GLN 49 HG2 0.27 -0.12 0.14 -0.04 2.40 2.65 3d71A1 GLN 49 HG3 0.39 0.11 -0.11 -0.04 2.39 2.74 3d71A1 GLN 49 HE21 -0.19 0.38 0.06 -0.04 6.97 7.18 3d71A1 GLN 49 HE22 0.06 0.00 -0.01 -0.04 7.69 7.70 3d71A1 LEU 50 H 0.20 0.29 -0.39 -0.55 8.37 7.92 3d71A1 LEU 50 HA 0.21 0.04 0.32 -0.75 4.35 4.16 3d71A1 LEU 50 HB2 0.08 0.18 0.02 -0.04 1.64 1.88 3d71A1 LEU 50 HB3 0.02 0.00 0.02 -0.04 1.64 1.64 3d71A1 LEU 50 HG 0.24 0.07 0.06 -0.04 1.64 1.97 3d71A1 LEU 50 HD13 -0.07 0.02 -0.01 -0.04 0.93 0.83 3d71A1 LEU 50 HD23 0.07 -0.02 -0.04 -0.04 0.89 0.85 3d71A1 ILE 51 H -0.01 0.23 -0.67 -0.55 8.25 7.25 3d71A1 ILE 51 HA -0.04 0.08 0.42 -0.75 4.18 3.88 3d71A1 ILE 51 HB -0.07 0.13 0.08 -0.04 1.89 1.99 3d71A1 ILE 51 HG12 -0.04 -0.04 0.09 -0.04 1.49 1.46 3d71A1 ILE 51 HG13 -0.03 0.00 0.03 -0.04 1.21 1.18 3d71A1 ILE 51 HG23 -0.27 -0.01 -0.12 -0.04 0.93 0.49 3d71A1 ILE 51 HD13 -0.03 0.01 0.02 -0.04 0.88 0.84 3d71A1 HIS 52 H 0.01 0.59 -0.26 -0.55 8.41 8.21 3d71A1 HIS 52 HA 0.01 0.06 0.51 -0.75 4.63 4.46 3d71A1 HIS 52 HB2 0.29 0.12 0.08 -0.04 3.26 3.71 3d71A1 HIS 52 HB3 0.12 0.03 0.09 -0.04 3.20 3.40 3d71A1 HIS 52 HD2 0.24 -0.03 0.12 -0.04 6.97 7.26 3d71A1 HIS 52 HE1 0.05 0.01 0.01 -0.04 7.75 7.78 3d71A1 LEU 53 H -0.11 0.43 -0.39 -0.55 8.37 7.74 3d71A1 LEU 53 HA -0.29 0.05 0.49 -0.75 4.35 3.85 3d71A1 LEU 53 HB2 -0.17 0.27 0.08 -0.04 1.64 1.78 3d71A1 LEU 53 HB3 -0.18 0.00 0.05 -0.04 1.64 1.47 3d71A1 LEU 53 HG -1.05 -0.02 -0.06 -0.04 1.64 0.47 3d71A1 LEU 53 HD13 -0.18 -0.00 -0.04 -0.04 0.93 0.66 3d71A1 LEU 53 HD23 -0.52 -0.00 -0.08 -0.04 0.89 0.25 3d71A1 ASP 54 H -0.05 0.37 -0.47 -0.55 8.40 7.71 3d71A1 ASP 54 HA -0.04 0.10 0.46 -0.75 4.63 4.40 3d71A1 ASP 54 HB2 -0.01 0.09 0.18 -0.04 2.71 2.93 3d71A1 ASP 54 HB3 -0.01 -0.02 0.00 -0.04 2.70 2.63 3d71A1 LEU 55 H -0.00 0.23 -0.07 -0.55 8.37 7.98 3d71A1 LEU 55 HA 0.01 0.02 0.35 -0.75 4.35 3.98 3d71A1 LEU 55 HB2 0.02 0.00 0.13 -0.04 1.64 1.75 3d71A1 LEU 55 HB3 -0.01 0.12 0.08 -0.04 1.64 1.79 3d71A1 LEU 55 HG -0.03 0.04 -0.04 -0.04 1.64 1.57 3d71A1 LEU 55 HD13 -0.09 -0.00 -0.17 -0.04 0.93 0.62 3d71A1 LEU 55 HD23 -0.04 -0.02 0.01 -0.04 0.89 0.80 3d71A1 ILE 56 H -0.07 0.33 -0.29 -0.55 8.25 7.67 3d71A1 ILE 56 HA -0.09 0.03 0.35 -0.75 4.18 3.71 3d71A1 ILE 56 HB -0.18 0.01 0.09 -0.04 1.89 1.77 3d71A1 ILE 56 HG12 -0.17 -0.04 -0.04 -0.04 1.49 1.20 3d71A1 ILE 56 HG13 -0.11 0.13 0.05 -0.04 1.21 1.23 3d71A1 ILE 56 HG23 -0.33 -0.01 -0.16 -0.04 0.93 0.39 3d71A1 ILE 56 HD13 -0.26 0.02 -0.15 -0.04 0.88 0.45 3d71A1 LYS 57 H -0.06 0.64 -0.13 -0.55 8.42 8.32 3d71A1 LYS 57 HA 0.02 -0.02 0.41 -0.75 4.32 3.98 3d71A1 LYS 57 HB2 -0.03 0.16 0.24 -0.04 1.87 2.20 3d71A1 LYS 57 HB3 -0.01 -0.04 0.02 -0.04 1.79 1.71 3d71A1 LYS 57 HG2 0.00 -0.02 0.05 -0.04 1.46 1.45 3d71A1 LYS 57 HG3 -0.02 -0.12 0.06 -0.04 1.46 1.33 3d71A1 LYS 57 HD2 -0.05 -0.06 -0.01 -0.04 1.69 1.52 3d71A1 LYS 57 HD3 -0.06 0.06 -0.06 -0.04 1.68 1.58 3d71A1 LYS 57 HE2 -0.04 -0.08 0.00 -0.04 2.99 2.83 3d71A1 LYS 57 HE3 -0.03 0.06 0.03 -0.04 2.99 3.01 3d71A1 SER 58 H 0.01 0.66 -0.15 -0.55 8.46 8.44 3d71A1 SER 58 HA 0.07 0.04 0.50 -0.75 4.49 4.34 3d71A1 SER 58 HB2 0.06 0.08 0.12 -0.04 3.95 4.17 3d71A1 SER 58 HB3 0.10 -0.05 -0.02 -0.04 3.93 3.92 3d71A1 LEU 59 H 0.05 0.69 -0.01 -0.55 8.37 8.55 3d71A1 LEU 59 HA 0.17 0.00 0.39 -0.75 4.35 4.15 3d71A1 LEU 59 HB2 -0.01 0.12 0.12 -0.04 1.64 1.83 3d71A1 LEU 59 HB3 0.03 -0.08 -0.02 -0.04 1.64 1.53 3d71A1 LEU 59 HG -0.03 0.18 0.08 -0.04 1.64 1.83 3d71A1 LEU 59 HD13 -0.19 -0.03 -0.05 -0.04 0.93 0.62 3d71A1 LEU 59 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.82 3d71A1 LYS 60 H 0.05 0.61 -0.25 -0.55 8.42 8.27 3d71A1 LYS 60 HA 0.05 0.03 0.42 -0.75 4.32 4.08 3d71A1 LYS 60 HB2 0.04 0.02 0.08 -0.04 1.87 1.96 3d71A1 LYS 60 HB3 0.08 0.12 0.12 -0.04 1.79 2.07 3d71A1 LYS 60 HG2 0.07 0.01 -0.13 -0.04 1.46 1.37 3d71A1 LYS 60 HG3 0.08 -0.06 0.02 -0.04 1.46 1.47 3d71A1 LYS 60 HD2 0.16 -0.05 -0.03 -0.04 1.69 1.72 3d71A1 LYS 60 HD3 0.10 0.06 -0.03 -0.04 1.68 1.77 3d71A1 LYS 60 HE2 0.07 0.03 -0.03 -0.04 2.99 3.01 3d71A1 LYS 60 HE3 0.10 -0.05 -0.01 -0.04 2.99 2.99 3d71A1 TYR 61 H 0.19 0.44 -0.24 -0.55 8.29 8.14 3d71A1 TYR 61 HA 0.02 -0.01 0.41 -0.75 4.56 4.22 3d71A1 TYR 61 HB2 0.01 0.06 0.19 -0.04 3.06 3.29 3d71A1 TYR 61 HB3 0.03 0.19 0.21 -0.04 2.98 3.37 3d71A1 TYR 61 HD2 0.01 0.00 -0.01 -0.04 7.15 7.11 3d71A1 TYR 61 HE2 -0.00 -0.03 -0.01 -0.04 6.85 6.77 3d71A1 ILE 62 H 0.14 0.34 -0.22 -0.55 8.25 7.96 3d71A1 ILE 62 HA -0.15 0.10 0.61 -0.75 4.18 3.98 3d71A1 ILE 62 HB 0.04 -0.04 0.15 -0.04 1.89 1.99 3d71A1 ILE 62 HG12 0.18 0.14 0.12 -0.04 1.49 1.89 3d71A1 ILE 62 HG13 0.14 0.06 -0.16 -0.04 1.21 1.21 3d71A1 ILE 62 HG23 0.13 -0.01 -0.00 -0.04 0.93 1.01 3d71A1 ILE 62 HD13 0.32 -0.04 -0.02 -0.04 0.88 1.09 3d71A1 GLY 63 H 0.00 0.40 -0.75 -0.55 8.43 7.53 3d71A1 GLY 63 HA2 0.01 0.06 0.27 -0.51 4.01 3.84 3d71A1 GLY 63 HA3 -0.02 -0.01 0.35 -0.51 4.01 3.82 3d71A1 THR 64 H 0.07 0.52 -0.00 -0.55 8.28 8.32 3d71A1 THR 64 HA 0.06 0.17 0.70 -0.75 4.39 4.57 3d71A1 THR 64 HB 0.16 -0.04 0.03 -0.04 4.32 4.43 3d71A1 THR 64 HG23 0.24 0.09 -0.05 -0.04 1.22 1.46 3d71A1 PRO 65 HA 0.04 0.09 0.47 -0.51 4.44 4.52 3d71A1 PRO 65 HB2 0.03 -0.12 0.10 -0.04 2.28 2.24 3d71A1 PRO 65 HB3 0.03 0.03 0.12 -0.04 2.02 2.15 3d71A1 PRO 65 HG2 0.02 0.05 0.09 -0.04 2.03 2.16 3d71A1 PRO 65 HG3 0.02 0.12 0.08 -0.04 2.03 2.21 3d71A1 PRO 65 HD2 0.05 0.04 0.21 -0.04 3.68 3.94 3d71A1 PRO 65 HD3 0.03 0.35 0.29 -0.04 3.65 4.29 3d71A1 LEU 66 H 0.05 0.20 0.18 -0.55 8.37 8.26 3d71A1 LEU 66 HA -0.03 0.12 0.38 -0.75 4.35 4.08 3d71A1 LEU 66 HB2 0.09 -0.01 0.08 -0.04 1.64 1.75 3d71A1 LEU 66 HB3 0.01 0.05 0.02 -0.04 1.64 1.68 3d71A1 LEU 66 HG 0.12 -0.00 0.10 -0.04 1.64 1.83 3d71A1 LEU 66 HD13 0.42 0.00 -0.02 -0.04 0.93 1.30 3d71A1 LEU 66 HD23 -0.02 0.02 -0.01 -0.04 0.89 0.84 3d71A1 GLU 67 H 0.02 0.07 -0.23 -0.55 8.60 7.92 3d71A1 GLU 67 HA -0.01 0.17 0.40 -0.75 4.29 4.09 3d71A1 GLU 67 HB2 0.02 -0.01 0.06 -0.04 2.09 2.11 3d71A1 GLU 67 HB3 0.01 0.00 -0.04 -0.04 1.99 1.92 3d71A1 GLU 67 HG2 0.00 0.01 -0.01 -0.04 2.34 2.30 3d71A1 GLU 67 HG3 -0.00 0.01 -0.03 -0.04 2.34 2.28 3d71A1 GLU 68 H 0.01 0.20 -0.55 -0.55 8.60 7.71 3d71A1 GLU 68 HA 0.00 0.08 0.48 -0.75 4.29 4.09 3d71A1 GLU 68 HB2 0.03 -0.07 0.07 -0.04 2.09 2.08 3d71A1 GLU 68 HB3 0.03 0.26 0.05 -0.04 1.99 2.30 3d71A1 GLU 68 HG2 0.13 0.03 0.00 -0.04 2.34 2.46 3d71A1 GLU 68 HG3 0.07 -0.04 -0.11 -0.04 2.34 2.23 3d71A1 MET 69 H -0.03 0.41 -0.17 -0.55 8.47 8.13 3d71A1 MET 69 HA -0.12 -0.01 0.37 -0.75 4.52 4.01 3d71A1 MET 69 HB2 -0.09 0.17 0.08 -0.04 2.15 2.27 3d71A1 MET 69 HB3 -0.10 -0.04 -0.02 -0.04 2.03 1.82 3d71A1 MET 69 HG2 -0.05 -0.05 -0.11 -0.04 2.63 2.38 3d71A1 MET 69 HG3 -0.04 0.17 -0.14 -0.04 2.56 2.51 3d71A1 MET 69 HE3 -0.00 0.02 -0.21 -0.04 2.10 1.86 3d71A1 LYS 70 H -0.05 0.35 -0.32 -0.55 8.42 7.85 3d71A1 LYS 70 HA -0.06 0.07 0.35 -0.75 4.32 3.94 3d71A1 LYS 70 HB2 -0.03 0.11 -0.00 -0.04 1.87 1.90 3d71A1 LYS 70 HB3 -0.04 0.02 0.05 -0.04 1.79 1.79 3d71A1 LYS 70 HG2 -0.05 -0.00 0.00 -0.04 1.46 1.37 3d71A1 LYS 70 HG3 -0.05 0.22 0.12 -0.04 1.46 1.71 3d71A1 LYS 70 HD2 -0.04 -0.06 -0.10 -0.04 1.69 1.45 3d71A1 LYS 70 HD3 -0.03 -0.07 0.02 -0.04 1.68 1.56 3d71A1 LYS 70 HE2 -0.03 -0.07 0.00 -0.04 2.99 2.85 3d71A1 LYS 70 HE3 -0.04 0.18 -0.17 -0.04 2.99 2.92 3d71A1 LYS 71 H -0.06 0.27 -0.70 -0.55 8.42 7.37 3d71A1 LYS 71 HA -0.04 0.12 0.58 -0.75 4.32 4.22 3d71A1 LYS 71 HB2 -0.04 0.18 0.11 -0.04 1.87 2.08 3d71A1 LYS 71 HB3 -0.03 -0.08 -0.01 -0.04 1.79 1.63 3d71A1 LYS 71 HG2 -0.02 -0.02 -0.03 -0.04 1.46 1.35 3d71A1 LYS 71 HG3 -0.02 0.13 0.01 -0.04 1.46 1.53 3d71A1 LYS 71 HD2 0.00 -0.02 0.04 -0.04 1.69 1.67 3d71A1 LYS 71 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.58 3d71A1 LYS 71 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 3d71A1 LYS 71 HE3 -0.00 0.09 -0.04 -0.04 2.99 3.00 3d71A1 ALA 72 H -0.14 0.33 0.01 -0.55 8.40 8.06 3d71A1 ALA 72 HA -0.24 -0.02 0.45 -0.75 4.34 3.78 3d71A1 ALA 72 HB3 -0.38 0.02 0.10 -0.04 1.41 1.11 3d71A1 GLN 73 H -0.10 0.62 -0.18 -0.55 8.47 8.26 3d71A1 GLN 73 HA -0.05 0.06 0.55 -0.75 4.36 4.16 3d71A1 GLN 73 HB2 -0.03 -0.05 0.19 -0.04 2.15 2.22 3d71A1 GLN 73 HB3 -0.05 -0.07 0.07 -0.04 2.02 1.93 3d71A1 GLN 73 HG2 -0.07 0.14 0.01 -0.04 2.40 2.44 3d71A1 GLN 73 HG3 -0.06 0.03 -0.03 -0.04 2.39 2.30 3d71A1 GLN 73 HE21 -0.03 0.34 0.14 -0.04 6.97 7.37 3d71A1 GLN 73 HE22 -0.05 0.02 0.07 -0.04 7.69 7.69 3d71A1 ASP 74 H -0.07 0.15 -0.95 -0.55 8.40 6.98 3d71A1 ASP 74 HA -0.02 0.11 0.77 -0.75 4.63 4.73 3d71A1 ASP 74 HB2 -0.04 0.14 -0.04 -0.04 2.71 2.72 3d71A1 ASP 74 HB3 -0.03 -0.10 0.04 -0.04 2.70 2.57 3d71A1 LEU 75 H -0.06 0.26 0.11 -0.55 8.37 8.13 3d71A1 LEU 75 HA -0.01 0.14 0.91 -0.75 4.35 4.63 3d71A1 LEU 75 HB2 -0.02 -0.16 0.13 -0.04 1.64 1.55 3d71A1 LEU 75 HB3 -0.03 0.04 0.06 -0.04 1.64 1.67 3d71A1 LEU 75 HG -0.11 0.25 0.32 -0.04 1.64 2.05 3d71A1 LEU 75 HD13 -0.10 -0.06 -0.14 -0.04 0.93 0.59 3d71A1 LEU 75 HD23 -0.11 -0.01 -0.07 -0.04 0.89 0.66 3d71A1 GLU 76 H 0.00 0.07 0.19 -0.55 8.60 8.31 3d71A1 GLU 76 HA 0.01 0.25 0.65 -0.75 4.29 4.45 3d71A1 GLU 76 HB2 0.01 -0.08 0.12 -0.04 2.09 2.11 3d71A1 GLU 76 HB3 0.02 -0.08 0.17 -0.04 1.99 2.06 3d71A1 GLU 76 HG2 0.01 0.07 0.03 -0.04 2.34 2.41 3d71A1 GLU 76 HG3 0.01 0.07 0.03 -0.04 2.34 2.40 3d71A1 MET 77 H 0.03 0.22 0.18 -0.55 8.47 8.35 3d71A1 MET 77 HA 0.06 0.13 0.41 -0.75 4.52 4.37 3d71A1 MET 77 HB2 0.03 -0.02 0.19 -0.04 2.15 2.31 3d71A1 MET 77 HB3 0.07 0.05 -0.01 -0.04 2.03 2.09 3d71A1 MET 77 HG2 0.07 0.03 0.07 -0.04 2.63 2.75 3d71A1 MET 77 HG3 0.04 0.03 0.09 -0.04 2.56 2.68 3d71A1 MET 77 HE3 0.03 0.01 0.03 -0.04 2.10 2.12 3d71A1 GLU 78 H 0.03 0.13 -0.07 -0.55 8.60 8.14 3d71A1 GLU 78 HA 0.04 0.11 0.40 -0.75 4.29 4.09 3d71A1 GLU 78 HB2 0.03 0.03 -0.03 -0.04 2.09 2.08 3d71A1 GLU 78 HB3 -0.00 0.07 0.09 -0.04 1.99 2.10 3d71A1 GLU 78 HG2 -0.01 0.08 0.04 -0.04 2.34 2.41 3d71A1 GLU 78 HG3 -0.01 0.02 0.06 -0.04 2.34 2.37 3d71A1 GLU 79 H 0.05 0.11 -0.45 -0.55 8.60 7.76 3d71A1 GLU 79 HA 0.08 0.11 0.58 -0.75 4.29 4.30 3d71A1 GLU 79 HB2 0.01 0.13 0.11 -0.04 2.09 2.31 3d71A1 GLU 79 HB3 0.03 0.05 0.08 -0.04 1.99 2.11 3d71A1 GLU 79 HG2 0.03 0.05 0.00 -0.04 2.34 2.38 3d71A1 GLU 79 HG3 0.02 -0.14 0.06 -0.04 2.34 2.24 3d71A1 LEU 80 H 0.05 0.53 0.03 -0.55 8.37 8.43 3d71A1 LEU 80 HA -0.08 0.05 0.45 -0.75 4.35 4.00 3d71A1 LEU 80 HB2 -0.05 0.09 0.02 -0.04 1.64 1.65 3d71A1 LEU 80 HB3 0.06 0.03 0.13 -0.04 1.64 1.82 3d71A1 LEU 80 HG -0.09 -0.03 -0.17 -0.04 1.64 1.31 3d71A1 LEU 80 HD13 -0.46 0.00 0.03 -0.04 0.93 0.47 3d71A1 LEU 80 HD23 0.08 0.00 -0.04 -0.04 0.89 0.89 3d71A1 PHE 81 H 0.25 0.63 -0.18 -0.55 8.34 8.49 3d71A1 PHE 81 HA 0.20 0.02 0.39 -0.75 4.62 4.48 3d71A1 PHE 81 HB2 0.08 0.03 0.11 -0.04 3.15 3.32 3d71A1 PHE 81 HB3 0.06 0.17 0.13 -0.04 3.06 3.37 3d71A1 PHE 81 HD2 0.07 0.02 -0.10 -0.04 7.28 7.22 3d71A1 PHE 81 HE2 0.04 0.00 -0.02 -0.04 7.38 7.36 3d71A1 PHE 81 HZ 0.03 0.01 -0.01 -0.04 7.32 7.31 3d71A1 ALA 82 H 0.23 0.32 -0.29 -0.55 8.40 8.11 3d71A1 ALA 82 HA 0.10 0.01 0.43 -0.75 4.34 4.13 3d71A1 ALA 82 HB3 0.11 0.05 0.14 -0.04 1.41 1.67 3d71A1 PHE 83 H 0.13 0.54 -0.13 -0.55 8.34 8.33 3d71A1 PHE 83 HA -0.08 -0.01 0.38 -0.75 4.62 4.16 3d71A1 PHE 83 HB2 -0.15 0.01 0.14 -0.04 3.15 3.11 3d71A1 PHE 83 HB3 -0.35 0.23 0.23 -0.04 3.06 3.13 3d71A1 PHE 83 HD2 -0.56 0.02 -0.08 -0.04 7.28 6.63 3d71A1 PHE 83 HE2 -0.06 0.00 -0.05 -0.04 7.38 7.23 3d71A1 PHE 83 HZ -0.03 0.02 -0.05 -0.04 7.32 7.22 3d71A1 TYR 84 H -0.02 0.55 -0.23 -0.55 8.29 8.05 3d71A1 TYR 84 HA -0.18 0.02 0.55 -0.75 4.56 4.19 3d71A1 TYR 84 HB2 -0.16 0.16 0.15 -0.04 3.06 3.17 3d71A1 TYR 84 HB3 -0.12 -0.05 0.03 -0.04 2.98 2.80 3d71A1 TYR 84 HD2 0.05 -0.02 -0.01 -0.04 7.15 7.12 3d71A1 TYR 84 HE2 0.16 -0.02 -0.06 -0.04 6.85 6.89 3d71A1 THR 85 H -0.11 0.45 -0.16 -0.55 8.28 7.91 3d71A1 THR 85 HA -0.11 -0.00 0.43 -0.75 4.39 3.95 3d71A1 THR 85 HB -0.04 0.16 0.18 -0.04 4.32 4.57 3d71A1 THR 85 HG23 -0.02 -0.03 0.00 -0.04 1.22 1.14 3d71A1 GLU 86 H -0.14 0.48 -0.27 -0.55 8.60 8.11 3d71A1 GLU 86 HA -0.08 0.01 0.49 -0.75 4.29 3.95 3d71A1 GLU 86 HB2 -0.11 -0.01 0.10 -0.04 2.09 2.03 3d71A1 GLU 86 HB3 -0.30 0.27 0.20 -0.04 1.99 2.12 3d71A1 GLU 86 HG2 -0.11 -0.01 0.01 -0.04 2.34 2.18 3d71A1 GLU 86 HG3 -0.17 0.00 -0.15 -0.04 2.34 1.98 3d71A1 GLN 87 H -0.26 0.41 -0.08 -0.55 8.47 7.99 3d71A1 GLN 87 HA -0.15 0.02 0.42 -0.75 4.36 3.89 3d71A1 GLN 87 HB2 -0.04 0.13 0.16 -0.04 2.15 2.37 3d71A1 GLN 87 HB3 -0.06 -0.01 0.08 -0.04 2.02 1.99 3d71A1 GLN 87 HG2 -0.61 0.35 0.24 -0.04 2.40 2.34 3d71A1 GLN 87 HG3 -0.13 -0.05 0.03 -0.04 2.39 2.21 3d71A1 GLN 87 HE21 -0.41 -0.02 -0.02 -0.04 6.97 6.48 3d71A1 GLN 87 HE22 -1.45 0.11 0.04 -0.04 7.69 6.35 3d71A1 GLU 88 H -0.07 0.49 -0.26 -0.55 8.60 8.20 3d71A1 GLU 88 HA -0.04 0.02 0.50 -0.75 4.29 4.01 3d71A1 GLU 88 HB2 -0.05 0.18 0.16 -0.04 2.09 2.34 3d71A1 GLU 88 HB3 -0.04 -0.05 0.04 -0.04 1.99 1.90 3d71A1 GLU 88 HG2 -0.05 -0.04 0.04 -0.04 2.34 2.25 3d71A1 GLU 88 HG3 -0.06 0.15 0.06 -0.04 2.34 2.45 3d71A1 ARG 89 H -0.06 0.43 -0.20 -0.55 8.46 8.08 3d71A1 ARG 89 HA -0.02 0.01 0.49 -0.75 4.34 4.05 3d71A1 ARG 89 HB2 -0.04 0.06 0.19 -0.04 1.90 2.07 3d71A1 ARG 89 HB3 -0.05 0.17 0.20 -0.04 1.80 2.08 3d71A1 ARG 89 HG2 -0.02 -0.04 -0.04 -0.04 1.67 1.53 3d71A1 ARG 89 HG3 -0.02 -0.03 0.07 -0.04 1.67 1.65 3d71A1 ARG 89 HD2 -0.02 -0.03 0.00 -0.04 3.22 3.14 3d71A1 ARG 89 HD3 -0.02 -0.00 0.02 -0.04 3.22 3.18 3d71A1 GLN 90 H -0.06 0.53 -0.11 -0.55 8.47 8.28 3d71A1 GLN 90 HA -0.04 0.03 0.54 -0.75 4.36 4.13 3d71A1 GLN 90 HB2 -0.07 0.11 0.17 -0.04 2.15 2.32 3d71A1 GLN 90 HB3 -0.06 -0.03 0.05 -0.04 2.02 1.94 3d71A1 GLN 90 HG2 -0.05 -0.04 0.04 -0.04 2.40 2.30 3d71A1 GLN 90 HG3 -0.07 0.08 0.02 -0.04 2.39 2.38 3d71A1 GLN 90 HE21 -0.06 -0.00 -0.01 -0.04 6.97 6.86 3d71A1 GLN 90 HE22 -0.06 0.01 0.01 -0.04 7.69 7.60 3d71A1 ILE 91 H -0.04 0.47 -0.18 -0.55 8.25 7.96 3d71A1 ILE 91 HA -0.02 0.05 0.52 -0.75 4.18 3.97 3d71A1 ILE 91 HB -0.02 0.06 0.23 -0.04 1.89 2.12 3d71A1 ILE 91 HG12 -0.03 -0.04 0.05 -0.04 1.49 1.44 3d71A1 ILE 91 HG13 -0.04 0.31 0.12 -0.04 1.21 1.56 3d71A1 ILE 91 HG23 -0.01 -0.02 -0.10 -0.04 0.93 0.76 3d71A1 ILE 91 HD13 -0.02 -0.03 -0.03 -0.04 0.88 0.76 3d71A1 ARG 92 H -0.02 0.64 -0.04 -0.55 8.46 8.49 3d71A1 ARG 92 HA 0.00 -0.01 0.38 -0.75 4.34 3.96 3d71A1 ARG 92 HB2 -0.01 0.21 0.22 -0.04 1.90 2.28 3d71A1 ARG 92 HB3 -0.00 0.08 0.05 -0.04 1.80 1.88 3d71A1 ARG 92 HG2 0.00 -0.01 0.02 -0.04 1.67 1.64 3d71A1 ARG 92 HG3 0.00 -0.06 0.08 -0.04 1.67 1.65 3d71A1 ARG 92 HD2 -0.00 -0.02 0.02 -0.04 3.22 3.17 3d71A1 ARG 92 HD3 -0.00 -0.03 0.04 -0.04 3.22 3.19 3d71A1 GLU 93 H -0.01 0.33 -0.52 -0.55 8.60 7.86 3d71A1 GLU 93 HA 0.02 0.00 0.44 -0.75 4.29 4.00 3d71A1 GLU 93 HB2 -0.02 0.19 0.23 -0.04 2.09 2.46 3d71A1 GLU 93 HB3 -0.02 0.09 0.13 -0.04 1.99 2.16 3d71A1 GLU 93 HG2 -0.00 -0.04 0.01 -0.04 2.34 2.26 3d71A1 GLU 93 HG3 0.00 -0.03 0.07 -0.04 2.34 2.34 3d71A1 LYS 94 H 0.00 0.52 -0.01 -0.55 8.42 8.37 3d71A1 LYS 94 HA 0.07 -0.01 0.48 -0.75 4.32 4.11 3d71A1 LYS 94 HB2 0.01 0.10 0.17 -0.04 1.87 2.11 3d71A1 LYS 94 HB3 0.03 -0.06 0.10 -0.04 1.79 1.81 3d71A1 LYS 94 HG2 -0.06 -0.07 0.08 -0.04 1.46 1.37 3d71A1 LYS 94 HG3 -0.03 0.32 0.20 -0.04 1.46 1.91 3d71A1 LYS 94 HD2 -0.03 0.01 0.04 -0.04 1.69 1.66 3d71A1 LYS 94 HD3 -0.03 -0.04 0.04 -0.04 1.68 1.60 3d71A1 LYS 94 HE2 -0.07 -0.04 0.02 -0.04 2.99 2.86 3d71A1 LYS 94 HE3 -0.05 0.02 -0.00 -0.04 2.99 2.92 3d71A1 LEU 95 H 0.03 0.63 -0.20 -0.55 8.37 8.29 3d71A1 LEU 95 HA 0.04 -0.01 0.43 -0.75 4.35 4.05 3d71A1 LEU 95 HB2 0.02 0.14 0.17 -0.04 1.64 1.93 3d71A1 LEU 95 HB3 0.01 -0.06 0.02 -0.04 1.64 1.57 3d71A1 LEU 95 HG 0.01 0.17 0.00 -0.04 1.64 1.79 3d71A1 LEU 95 HD13 0.00 -0.03 -0.07 -0.04 0.93 0.79 3d71A1 LEU 95 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 3d71A1 ASP 96 H 0.05 0.58 -0.13 -0.55 8.40 8.35 3d71A1 ASP 96 HA 0.02 -0.00 0.50 -0.75 4.63 4.39 3d71A1 ASP 96 HB2 0.06 0.18 0.24 -0.04 2.71 3.15 3d71A1 ASP 96 HB3 0.04 -0.06 0.03 -0.04 2.70 2.67 3d71A1 PHE 97 H 0.20 0.56 -0.05 -0.55 8.34 8.49 3d71A1 PHE 97 HA 0.01 0.02 0.43 -0.75 4.62 4.32 3d71A1 PHE 97 HB2 0.00 0.04 0.14 -0.04 3.15 3.29 3d71A1 PHE 97 HB3 -0.00 0.08 0.24 -0.04 3.06 3.34 3d71A1 PHE 97 HD2 0.01 0.02 -0.04 -0.04 7.28 7.23 3d71A1 PHE 97 HE2 0.02 0.01 -0.02 -0.04 7.38 7.34 3d71A1 PHE 97 HZ 0.01 0.01 -0.02 -0.04 7.32 7.28 3d71A1 LEU 98 H 0.17 0.78 0.02 -0.55 8.37 8.79 3d71A1 LEU 98 HA -0.10 0.01 0.51 -0.75 4.35 4.01 3d71A1 LEU 98 HB2 0.05 0.08 0.15 -0.04 1.64 1.88 3d71A1 LEU 98 HB3 0.03 -0.05 0.04 -0.04 1.64 1.61 3d71A1 LEU 98 HG 0.23 0.14 0.12 -0.04 1.64 2.10 3d71A1 LEU 98 HD13 0.06 -0.01 -0.03 -0.04 0.93 0.91 3d71A1 LEU 98 HD23 0.16 -0.02 0.02 -0.04 0.89 1.01 3d71A1 SER 99 H -0.00 0.61 -0.14 -0.55 8.46 8.38 3d71A1 SER 99 HA -0.03 -0.01 0.41 -0.75 4.49 4.11 3d71A1 SER 99 HB2 -0.01 0.09 0.19 -0.04 3.95 4.18 3d71A1 SER 99 HB3 -0.01 0.10 0.21 -0.04 3.93 4.19 3d71A1 ALA 100 H -0.09 0.52 -0.29 -0.55 8.40 7.99 3d71A1 ALA 100 HA -0.08 0.01 0.55 -0.75 4.34 4.07 3d71A1 ALA 100 HB3 -0.10 0.03 0.14 -0.04 1.41 1.44 3d71A1 LEU 101 H -0.28 0.60 0.01 -0.55 8.37 8.16 3d71A1 LEU 101 HA -0.18 0.01 0.48 -0.75 4.35 3.91 3d71A1 LEU 101 HB2 -0.62 0.24 0.23 -0.04 1.64 1.45 3d71A1 LEU 101 HB3 -0.18 0.04 0.13 -0.04 1.64 1.59 3d71A1 LEU 101 HG -0.17 0.02 0.07 -0.04 1.64 1.52 3d71A1 LEU 101 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.87 3d71A1 LEU 101 HD23 0.10 -0.03 0.03 -0.04 0.89 0.95 3d71A1 GLU 102 H -0.10 0.73 -0.19 -0.55 8.60 8.49 3d71A1 GLU 102 HA -0.05 -0.01 0.40 -0.75 4.29 3.87 3d71A1 GLU 102 HB2 -0.04 -0.01 0.10 -0.04 2.09 2.10 3d71A1 GLU 102 HB3 -0.05 0.18 0.15 -0.04 1.99 2.23 3d71A1 GLU 102 HG2 -0.04 -0.01 -0.22 -0.04 2.34 2.03 3d71A1 GLU 102 HG3 -0.03 -0.05 0.04 -0.04 2.34 2.26 3d71A1 GLN 103 H -0.09 0.31 -0.39 -0.55 8.47 7.76 3d71A1 GLN 103 HA -0.06 0.02 0.52 -0.75 4.36 4.08 3d71A1 GLN 103 HB2 -0.06 0.17 0.26 -0.04 2.15 2.48 3d71A1 GLN 103 HB3 -0.08 0.07 0.16 -0.04 2.02 2.13 3d71A1 GLN 103 HG2 -0.05 -0.02 0.05 -0.04 2.40 2.35 3d71A1 GLN 103 HG3 -0.06 -0.04 0.04 -0.04 2.39 2.29 3d71A1 GLN 103 HE21 -0.03 -0.01 0.03 -0.04 6.97 6.91 3d71A1 GLN 103 HE22 -0.04 -0.02 0.04 -0.04 7.69 7.63 3d71A1 THR 104 H -0.13 0.58 0.03 -0.55 8.28 8.21 3d71A1 THR 104 HA -0.16 0.04 0.45 -0.75 4.39 3.95 3d71A1 THR 104 HB -0.27 0.09 0.19 -0.04 4.32 4.29 3d71A1 THR 104 HG23 -0.46 -0.02 -0.05 -0.04 1.22 0.65 3d71A1 ILE 105 H -0.17 0.62 -0.11 -0.55 8.25 8.05 3d71A1 ILE 105 HA -0.24 -0.00 0.37 -0.75 4.18 3.56 3d71A1 ILE 105 HB -0.07 0.11 0.07 -0.04 1.89 1.96 3d71A1 ILE 105 HG12 -0.09 0.46 0.17 -0.04 1.49 1.99 3d71A1 ILE 105 HG13 -0.00 -0.06 -0.00 -0.04 1.21 1.11 3d71A1 ILE 105 HG23 -0.03 -0.02 -0.05 -0.04 0.93 0.79 3d71A1 ILE 105 HD13 0.05 -0.03 0.01 -0.04 0.88 0.87 3d71A1 SER 106 H -0.09 0.37 -0.40 -0.55 8.46 7.79 3d71A1 SER 106 HA -0.05 0.00 0.45 -0.75 4.49 4.13 3d71A1 SER 106 HB2 -0.05 0.06 0.18 -0.04 3.95 4.09 3d71A1 SER 106 HB3 -0.06 0.26 0.26 -0.04 3.93 4.35 3d71A1 LEU 107 H -0.10 0.54 0.01 -0.55 8.37 8.27 3d71A1 LEU 107 HA -0.06 -0.02 0.43 -0.75 4.35 3.95 3d71A1 LEU 107 HB2 -0.09 0.12 0.21 -0.04 1.64 1.84 3d71A1 LEU 107 HB3 -0.11 0.04 0.09 -0.04 1.64 1.62 3d71A1 LEU 107 HG -0.06 -0.02 0.07 -0.04 1.64 1.59 3d71A1 LEU 107 HD13 -0.07 0.02 0.06 -0.04 0.93 0.91 3d71A1 LEU 107 HD23 -0.05 -0.02 0.04 -0.04 0.89 0.81 3d71A1 VAL 108 H -0.15 0.70 -0.09 -0.55 8.24 8.15 3d71A1 VAL 108 HA -0.09 -0.03 0.35 -0.75 4.13 3.62 3d71A1 VAL 108 HB -0.16 0.14 0.12 -0.04 2.12 2.17 3d71A1 VAL 108 HG13 -0.04 -0.02 -0.08 -0.04 0.97 0.78 3d71A1 VAL 108 HG23 -0.33 0.05 0.01 -0.04 0.95 0.64 3d71A1 LYS 109 H -0.07 0.46 -0.42 -0.55 8.42 7.84 3d71A1 LYS 109 HA -0.02 0.02 0.56 -0.75 4.32 4.12 3d71A1 LYS 109 HB2 -0.04 0.18 0.24 -0.04 1.87 2.21 3d71A1 LYS 109 HB3 -0.02 -0.09 0.03 -0.04 1.79 1.67 3d71A1 LYS 109 HG2 -0.01 -0.07 0.02 -0.04 1.46 1.35 3d71A1 LYS 109 HG3 -0.04 0.21 0.06 -0.04 1.46 1.65 3d71A1 LYS 109 HD2 -0.01 -0.05 -0.03 -0.04 1.69 1.56 3d71A1 LYS 109 HD3 -0.03 0.00 -0.06 -0.04 1.68 1.56 3d71A1 LYS 109 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.94 3d71A1 LYS 109 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.91 3d71A1 LYS 110 H -0.04 0.58 0.05 -0.55 8.42 8.45 3d71A1 LYS 110 HA -0.02 0.01 0.41 -0.75 4.32 3.96 3d71A1 LYS 110 HB2 -0.04 0.08 0.21 -0.04 1.87 2.08 3d71A1 LYS 110 HB3 -0.03 -0.05 0.05 -0.04 1.79 1.72 3d71A1 LYS 110 HG2 -0.04 0.39 0.08 -0.04 1.46 1.85 3d71A1 LYS 110 HG3 -0.04 -0.06 0.01 -0.04 1.46 1.34 3d71A1 LYS 110 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.58 3d71A1 LYS 110 HD3 -0.03 -0.03 0.03 -0.04 1.68 1.62 3d71A1 LYS 110 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.88 3d71A1 LYS 110 HE3 -0.02 -0.05 -0.07 -0.04 2.99 2.81 3d71A1 ARG 111 H -0.03 0.61 -0.06 -0.55 8.46 8.42 3d71A1 ARG 111 HA -0.02 0.01 0.43 -0.75 4.34 4.01 3d71A1 ARG 111 HB2 -0.03 0.11 0.05 -0.04 1.90 1.99 3d71A1 ARG 111 HB3 -0.02 -0.05 0.00 -0.04 1.80 1.69 3d71A1 ARG 111 HG2 -0.03 -0.04 0.01 -0.04 1.67 1.57 3d71A1 ARG 111 HG3 -0.04 0.09 0.07 -0.04 1.67 1.74 3d71A1 ARG 111 HD2 -0.04 0.01 -0.07 -0.04 3.22 3.08 3d71A1 ARG 111 HD3 -0.03 -0.05 -0.03 -0.04 3.22 3.07 3d71A1 MET 112 H -0.02 0.31 -0.48 -0.55 8.47 7.74 3d71A1 MET 112 HA 0.00 0.01 0.45 -0.75 4.52 4.23 3d71A1 MET 112 HB2 -0.01 0.41 0.27 -0.04 2.15 2.79 3d71A1 MET 112 HB3 -0.00 0.04 0.14 -0.04 2.03 2.16 3d71A1 MET 112 HG2 0.02 -0.03 -0.04 -0.04 2.63 2.53 3d71A1 MET 112 HG3 0.02 -0.04 0.04 -0.04 2.56 2.54 3d71A1 MET 112 HE3 0.02 0.02 -0.05 -0.04 2.10 2.04 3d71A1 LYS 113 H -0.01 0.68 -0.05 -0.55 8.42 8.49 3d71A1 LYS 113 HA 0.01 0.00 0.39 -0.75 4.32 3.96 3d71A1 LYS 113 HB2 -0.00 0.02 0.13 -0.04 1.87 1.97 3d71A1 LYS 113 HB3 -0.01 0.14 0.15 -0.04 1.79 2.03 3d71A1 LYS 113 HG2 -0.00 0.00 -0.13 -0.04 1.46 1.28 3d71A1 LYS 113 HG3 -0.00 -0.04 0.03 -0.04 1.46 1.41 3d71A1 LYS 113 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.62 3d71A1 LYS 113 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.62 3d71A1 LYS 113 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 3d71A1 LYS 113 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 3d71A1 ARG 114 H 0.00 0.40 -0.34 -0.55 8.46 7.98 3d71A1 ARG 114 HA 0.02 0.01 0.30 -0.75 4.34 3.92 3d71A1 ARG 114 HB2 -0.00 0.04 0.11 -0.04 1.90 2.01 3d71A1 ARG 114 HB3 0.00 0.28 0.16 -0.04 1.80 2.20 3d71A1 ARG 114 HG2 0.05 -0.01 -0.31 -0.04 1.67 1.36 3d71A1 ARG 114 HG3 0.02 -0.03 -0.05 -0.04 1.67 1.57 3d71A1 ARG 114 HD2 -0.00 -0.05 -0.07 -0.04 3.22 3.06 3d71A1 ARG 114 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13 3d71A1 GLN 115 H 0.02 0.41 -0.15 -0.55 8.47 8.20 3d71A1 GLN 115 HA 0.06 0.02 0.35 -0.75 4.36 4.04 3d71A1 GLN 115 HB2 -0.02 -0.07 0.06 -0.04 2.15 2.08 3d71A1 GLN 115 HB3 -0.02 -0.05 0.04 -0.04 2.02 1.95 3d71A1 GLN 115 HG2 0.01 0.21 0.09 -0.04 2.40 2.66 3d71A1 GLN 115 HG3 0.01 0.00 -0.14 -0.04 2.39 2.22 3d71A1 GLN 115 HE21 -0.01 -0.10 -0.06 -0.04 6.97 6.76 3d71A1 GLN 115 HE22 -0.01 0.06 -0.00 -0.04 7.69 7.69 3d71A1 MET 116 H 0.03 0.33 -0.74 -0.55 8.47 7.55 3d71A1 MET 116 HA 0.04 0.06 0.71 -0.75 4.52 4.57 3d71A1 MET 116 HB2 0.02 0.13 0.13 -0.04 2.15 2.38 3d71A1 MET 116 HB3 0.02 -0.09 0.03 -0.04 2.03 1.95 3d71A1 MET 116 HG2 0.02 -0.06 -0.02 -0.04 2.63 2.53 3d71A1 MET 116 HG3 0.02 0.35 -0.01 -0.04 2.56 2.89 3d71A1 MET 116 HE3 0.01 0.00 -0.24 -0.04 2.10 1.83 3d71A1 GLU 117 H 0.04 0.49 -0.12 -0.55 8.60 8.46 3d71A1 GLU 117 HA 0.02 0.16 0.84 -0.75 4.29 4.56 3d71A1 GLU 117 HB2 -0.02 -0.07 0.14 -0.04 2.09 2.10 3d71A1 GLU 117 HB3 0.00 -0.06 -0.01 -0.04 1.99 1.89 3d71A1 GLU 117 HG2 0.01 0.42 0.08 -0.04 2.34 2.80 3d71A1 GLU 117 HG3 -0.01 -0.02 0.08 -0.04 2.34 2.36 3d71A1 TYR 118 H 0.14 0.17 -0.47 -0.55 8.29 7.58 3d71A1 TYR 118 HA -0.06 0.13 0.57 -0.75 4.56 4.45 3d71A1 TYR 118 HB2 -0.00 0.06 -0.05 -0.04 3.06 3.02 3d71A1 TYR 118 HB3 0.01 -0.04 -0.13 -0.04 2.98 2.78 3d71A1 TYR 118 HD2 0.03 0.01 -0.23 -0.04 7.15 6.92 3d71A1 TYR 118 HE2 0.13 0.08 0.01 -0.04 6.85 7.03 3d71A1 PRO 119 HA -0.30 0.05 0.34 -0.51 4.44 4.02 3d71A1 PRO 119 HB2 -1.39 -0.08 0.14 -0.04 2.28 0.91 3d71A1 PRO 119 HB3 -1.15 0.01 0.05 -0.04 2.02 0.89 3d71A1 PRO 119 HG2 -1.09 -0.01 0.05 -0.04 2.03 0.94 3d71A1 PRO 119 HG3 -0.62 0.05 0.08 -0.04 2.03 1.50 3d71A1 PRO 119 HD2 -2.09 0.05 0.14 -0.04 3.68 1.74 3d71A1 PRO 119 HD3 -0.61 0.23 0.23 -0.04 3.65 3.46 3d71A1 ALA 120 H 0.10 0.23 0.01 -0.55 8.40 8.19 3d71A1 ALA 120 HA 0.17 0.15 0.61 -0.75 4.34 4.52 3d71A1 ALA 120 HB3 0.27 0.02 -0.05 -0.04 1.41 1.61 3d71A1 LEU 121 H 0.18 0.14 0.15 -0.55 8.37 8.29 3d71A1 LEU 121 HA 0.25 0.28 0.81 -0.75 4.35 4.94 3d71A1 LEU 121 HB2 0.13 -0.02 0.13 -0.04 1.64 1.84 3d71A1 LEU 121 HB3 0.17 -0.07 0.19 -0.04 1.64 1.89 3d71A1 LEU 121 HG 0.15 0.03 -0.01 -0.04 1.64 1.77 3d71A1 LEU 121 HD13 0.10 -0.02 0.00 -0.04 0.93 0.96 3d71A1 LEU 121 HD23 0.11 0.01 -0.25 -0.04 0.89 0.72 3d71A1 GLY 122 H 0.20 0.70 0.38 -0.55 8.43 9.17 3d71A1 GLY 122 HA2 0.00 -0.04 0.33 -0.51 4.01 3.79 3d71A1 GLY 122 HA3 0.02 0.05 0.46 -0.51 4.01 4.02 3d71A1 GLU 123 H 0.14 0.19 -0.68 -0.55 8.60 7.70 3d71A1 GLU 123 HA -0.10 0.13 0.86 -0.75 4.29 4.44 3d71A1 GLU 123 HB2 -0.06 0.01 -0.12 -0.04 2.09 1.88 3d71A1 GLU 123 HB3 -0.33 0.03 -0.03 -0.04 1.99 1.62 3d71A1 GLU 123 HG2 0.07 0.15 -0.24 -0.04 2.34 2.29 3d71A1 GLU 123 HG3 0.02 -0.03 -0.09 -0.04 2.34 2.20 3d71A1 VAL 124 H -0.23 0.12 0.14 -0.55 8.24 7.72 3d71A1 VAL 124 HA -0.13 0.31 0.85 -0.75 4.13 4.41 3d71A1 VAL 124 HB -0.38 -0.05 0.13 -0.04 2.12 1.77 3d71A1 VAL 124 HG13 -0.83 0.01 -0.17 -0.04 0.97 -0.07 3d71A1 VAL 124 HG23 -0.09 0.01 -0.13 -0.04 0.95 0.70 3d71A1 PHE 125 H 0.03 0.71 0.41 -0.55 8.34 8.94 3d71A1 PHE 125 HA -0.08 0.15 0.91 -0.75 4.62 4.84 3d71A1 PHE 125 HB2 -0.01 -0.00 0.04 -0.04 3.15 3.13 3d71A1 PHE 125 HB3 -0.07 -0.02 -0.05 -0.04 3.06 2.89 3d71A1 PHE 125 HD2 -0.02 0.03 -0.01 -0.04 7.28 7.24 3d71A1 PHE 125 HE2 -0.01 -0.01 -0.02 -0.04 7.38 7.30 3d71A1 PHE 125 HZ -0.03 0.00 -0.11 -0.04 7.32 7.15 3d71A1 VAL 126 H 0.16 0.19 0.12 -0.55 8.24 8.17 3d71A1 VAL 126 HA 0.08 0.41 1.30 -0.75 4.13 5.17 3d71A1 VAL 126 HB 0.11 -0.03 0.21 -0.04 2.12 2.37 3d71A1 VAL 126 HG13 0.08 -0.01 -0.17 -0.04 0.97 0.83 3d71A1 VAL 126 HG23 0.12 -0.00 -0.11 -0.04 0.95 0.92 3d71A1 LEU 127 H 0.11 0.30 0.18 -0.55 8.37 8.42 3d71A1 LEU 127 HA 0.05 0.25 1.12 -0.75 4.35 5.02 3d71A1 LEU 127 HB2 0.01 0.02 0.07 -0.04 1.64 1.69 3d71A1 LEU 127 HB3 -0.01 0.03 -0.02 -0.04 1.64 1.59 3d71A1 LEU 127 HG -0.01 0.05 -0.08 -0.04 1.64 1.55 3d71A1 LEU 127 HD13 0.07 -0.01 -0.17 -0.04 0.93 0.79 3d71A1 LEU 127 HD23 0.08 0.00 -0.18 -0.04 0.89 0.75 3d71A1 ASP 128 H 0.03 0.17 0.14 -0.55 8.40 8.20 3d71A1 ASP 128 HA 0.09 0.19 0.86 -0.75 4.63 5.02 3d71A1 ASP 128 HB2 0.02 -0.02 0.19 -0.04 2.71 2.85 3d71A1 ASP 128 HB3 0.03 0.05 -0.00 -0.04 2.70 2.74 3d71A1 GLU 129 H 0.18 0.55 0.33 -0.55 8.60 9.11 3d71A1 GLU 129 HA -0.01 0.07 0.64 -0.75 4.29 4.24 3d71A1 GLU 129 HB2 -0.00 0.03 0.04 -0.04 2.09 2.11 3d71A1 GLU 129 HB3 -0.19 0.14 0.00 -0.04 1.99 1.91 3d71A1 GLU 129 HG2 0.03 -0.01 -0.15 -0.04 2.34 2.17 3d71A1 GLU 129 HG3 -0.48 -0.02 -0.12 -0.04 2.34 1.69 3d71A1 GLU 130 H -0.04 0.14 0.16 -0.55 8.60 8.31 3d71A1 GLU 130 HA -0.01 0.06 0.72 -0.75 4.29 4.31 3d71A1 GLU 130 HB2 -0.03 -0.01 0.10 -0.04 2.09 2.11 3d71A1 GLU 130 HB3 -0.04 0.13 -0.01 -0.04 1.99 2.03 3d71A1 GLU 130 HG2 -0.02 0.01 0.03 -0.04 2.34 2.32 3d71A1 GLU 130 HG3 -0.02 -0.05 0.10 -0.04 2.34 2.32 3d71A1 GLU 131 H -0.03 0.03 0.12 -0.55 8.60 8.18 3d71A1 GLU 131 HA -0.07 0.33 0.26 -0.75 4.29 4.06 3d71A1 GLU 131 HB2 -0.03 -0.06 0.09 -0.04 2.09 2.05 3d71A1 GLU 131 HB3 -0.04 -0.02 0.06 -0.04 1.99 1.95 3d71A1 GLU 131 HG2 -0.06 -0.04 -0.29 -0.04 2.34 1.92 3d71A1 GLU 131 HG3 -0.06 0.04 -0.17 -0.04 2.34 2.12 3d71A1 ILE 132 H -0.13 0.32 0.11 -0.55 8.25 8.00 3d71A1 ILE 132 HA -0.08 0.18 0.84 -0.75 4.18 4.36 3d71A1 ILE 132 HB -0.19 -0.10 0.14 -0.04 1.89 1.70 3d71A1 ILE 132 HG12 -0.09 0.02 -0.08 -0.04 1.49 1.31 3d71A1 ILE 132 HG13 -0.13 0.15 -0.52 -0.04 1.21 0.68 3d71A1 ILE 132 HG23 -0.07 0.02 -0.11 -0.04 0.93 0.73 3d71A1 ILE 132 HD13 -0.15 -0.02 -0.08 -0.04 0.88 0.59 3d71A1 ARG 133 H -0.06 0.17 0.06 -0.55 8.46 8.08 3d71A1 ARG 133 HA -0.07 0.07 0.59 -0.75 4.34 4.18 3d71A1 ARG 133 HB2 -0.04 -0.04 0.08 -0.04 1.90 1.86 3d71A1 ARG 133 HB3 -0.04 0.03 0.08 -0.04 1.80 1.84 3d71A1 ARG 133 HG2 -0.03 -0.06 -0.11 -0.04 1.67 1.43 3d71A1 ARG 133 HG3 -0.04 0.22 0.18 -0.04 1.67 1.99 3d71A1 ARG 133 HD2 -0.03 0.01 -0.04 -0.04 3.22 3.13 3d71A1 ARG 133 HD3 -0.03 -0.05 -0.03 -0.04 3.22 3.06 3d71A1 ILE 134 H -0.07 0.64 0.30 -0.55 8.25 8.57 3d71A1 ILE 134 HA 0.01 0.07 0.78 -0.75 4.18 4.29 3d71A1 ILE 134 HB 0.03 -0.04 -0.14 -0.04 1.89 1.71 3d71A1 ILE 134 HG12 -0.19 -0.04 -0.39 -0.04 1.49 0.82 3d71A1 ILE 134 HG13 -0.12 -0.05 -0.52 -0.04 1.21 0.48 3d71A1 ILE 134 HG23 -0.23 0.05 -0.41 -0.04 0.93 0.30 3d71A1 ILE 134 HD13 -0.56 0.00 -0.31 -0.04 0.88 -0.03 3d71A1 ILE 135 H 0.11 0.51 0.23 -0.55 8.25 8.55 3d71A1 ILE 135 HA -0.00 0.30 1.00 -0.75 4.18 4.73 3d71A1 ILE 135 HB 0.07 0.03 0.17 -0.04 1.89 2.12 3d71A1 ILE 135 HG12 -0.02 0.06 0.01 -0.04 1.49 1.50 3d71A1 ILE 135 HG13 0.02 -0.04 -0.25 -0.04 1.21 0.89 3d71A1 ILE 135 HG23 0.01 -0.02 -0.12 -0.04 0.93 0.75 3d71A1 ILE 135 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.76 3d71A1 GLN 136 H -0.01 0.64 0.35 -0.55 8.47 8.90 3d71A1 GLN 136 HA 0.15 0.27 1.27 -0.75 4.36 5.29 3d71A1 GLN 136 HB2 0.14 0.04 0.00 -0.04 2.15 2.29 3d71A1 GLN 136 HB3 0.10 -0.08 -0.23 -0.04 2.02 1.77 3d71A1 GLN 136 HG2 -0.11 0.03 -0.06 -0.04 2.40 2.22 3d71A1 GLN 136 HG3 -0.16 0.01 -0.33 -0.04 2.39 1.87 3d71A1 GLN 136 HE21 -0.66 -0.01 -0.13 -0.04 6.97 6.12 3d71A1 GLN 136 HE22 -0.51 0.01 -0.15 -0.04 7.69 6.99 3d71A1 THR 137 H 0.12 0.54 0.41 -0.55 8.28 8.80 3d71A1 THR 137 HA 0.06 0.21 0.85 -0.75 4.39 4.75 3d71A1 THR 137 HB 0.04 -0.02 -0.11 -0.04 4.32 4.19 3d71A1 THR 137 HG23 0.02 0.03 -0.07 -0.04 1.22 1.16 3d71A1 GLU 138 H 0.09 0.19 0.24 -0.55 8.60 8.58 3d71A1 GLU 138 HA 0.16 0.16 0.63 -0.75 4.29 4.49 3d71A1 GLU 138 HB2 0.08 0.03 0.24 -0.04 2.09 2.39 3d71A1 GLU 138 HB3 0.05 -0.08 0.10 -0.04 1.99 2.01 3d71A1 GLU 138 HG2 0.07 0.04 0.10 -0.04 2.34 2.51 3d71A1 GLU 138 HG3 0.06 0.00 0.07 -0.04 2.34 2.42 3d71A1 ALA 139 H 0.03 0.67 0.23 -0.55 8.40 8.79 3d71A1 ALA 139 HA 0.03 0.15 0.66 -0.75 4.34 4.43 3d71A1 ALA 139 HB3 0.11 0.01 -0.20 -0.04 1.41 1.30 3d71A1 GLU 140 H 0.02 0.21 -0.47 -0.55 8.60 7.82 3d71A1 GLU 140 HA 0.01 -0.03 0.31 -0.75 4.29 3.82 3d71A1 GLU 140 HB2 0.01 0.03 0.05 -0.04 2.09 2.14 3d71A1 GLU 140 HB3 0.01 -0.01 0.06 -0.04 1.99 2.01 3d71A1 GLU 140 HG2 0.02 -0.01 0.03 -0.04 2.34 2.35 3d71A1 GLU 140 HG3 0.02 -0.03 -0.03 -0.04 2.34 2.27 3d71A1 GLY 141 H 0.00 0.09 0.24 -0.55 8.43 8.22 3d71A1 GLY 141 HA2 -0.02 -0.02 0.34 -0.51 4.01 3.80 3d71A1 GLY 141 HA3 -0.01 0.03 0.46 -0.51 4.01 3.98 3d71A1 ILE 142 H -0.01 0.44 0.14 -0.55 8.25 8.26 3d71A1 ILE 142 HA -0.08 0.13 0.88 -0.75 4.18 4.36 3d71A1 ILE 142 HB 0.05 0.05 0.01 -0.04 1.89 1.96 3d71A1 ILE 142 HG12 -0.01 0.14 -0.76 -0.04 1.49 0.82 3d71A1 ILE 142 HG13 -0.01 -0.07 -0.18 -0.04 1.21 0.92 3d71A1 ILE 142 HG23 -0.01 -0.03 -0.13 -0.04 0.93 0.72 3d71A1 ILE 142 HD13 -0.03 0.05 -0.08 -0.04 0.88 0.78 3d71A1 GLY 143 H -0.24 0.16 0.14 -0.55 8.43 7.94 3d71A1 GLY 143 HA2 -0.72 -0.01 0.89 -0.51 4.01 3.66 3d71A1 GLY 143 HA3 -0.34 0.20 0.37 -0.51 4.01 3.73 3d71A1 PRO 144 HA -0.30 0.10 0.41 -0.51 4.44 4.13 3d71A1 PRO 144 HB2 -0.15 0.02 0.02 -0.04 2.28 2.13 3d71A1 PRO 144 HB3 -0.24 0.03 0.03 -0.04 2.02 1.80 3d71A1 PRO 144 HG2 -0.08 0.07 0.02 -0.04 2.03 2.00 3d71A1 PRO 144 HG3 0.02 0.04 -0.03 -0.04 2.03 2.02 3d71A1 PRO 144 HD2 -0.28 0.27 0.16 -0.04 3.68 3.79 3d71A1 PRO 144 HD3 -0.50 0.08 0.04 -0.04 3.65 3.23 3d71A1 GLU 145 H -0.21 0.17 -0.19 -0.55 8.60 7.83 3d71A1 GLU 145 HA -0.13 0.22 0.72 -0.75 4.29 4.34 3d71A1 GLU 145 HB2 -0.09 0.04 0.17 -0.04 2.09 2.17 3d71A1 GLU 145 HB3 -0.09 -0.03 0.00 -0.04 1.99 1.82 3d71A1 GLU 145 HG2 -0.14 -0.05 -0.01 -0.04 2.34 2.10 3d71A1 GLU 145 HG3 -0.10 0.06 -0.08 -0.04 2.34 2.18 3d71A1 ASN 146 H -0.19 0.16 -0.57 -0.55 8.53 7.39 3d71A1 ASN 146 HA -0.09 0.22 0.90 -0.75 4.76 5.04 3d71A1 ASN 146 HB2 -0.14 -0.09 -0.16 -0.04 2.88 2.44 3d71A1 ASN 146 HB3 -0.15 -0.20 0.10 -0.04 2.79 2.49 3d71A1 ASN 146 HD21 -0.05 0.05 0.07 -0.04 7.03 7.06 3d71A1 ASN 146 HD22 -0.08 -0.07 0.06 -0.04 7.74 7.60 3d71A1 VAL 147 H -0.14 0.22 0.11 -0.55 8.24 7.88 3d71A1 VAL 147 HA -0.01 0.02 0.37 -0.75 4.13 3.75 3d71A1 VAL 147 HB 0.04 -0.02 -0.22 -0.04 2.12 1.88 3d71A1 VAL 147 HG13 0.23 -0.01 -0.01 -0.04 0.97 1.14 3d71A1 VAL 147 HG23 -0.04 0.14 0.07 -0.04 0.95 1.08 3d71A1 LEU 148 H 0.04 0.22 0.22 -0.55 8.37 8.31 3d71A1 LEU 148 HA -0.05 0.22 0.77 -0.75 4.35 4.53 3d71A1 LEU 148 HB2 0.01 -0.04 0.02 -0.04 1.64 1.59 3d71A1 LEU 148 HB3 -0.01 -0.14 0.10 -0.04 1.64 1.54 3d71A1 LEU 148 HG -0.03 0.24 -0.33 -0.04 1.64 1.48 3d71A1 LEU 148 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.85 3d71A1 LEU 148 HD23 -0.04 0.05 0.06 -0.04 0.89 0.91 3d71A1 ASN 149 H -0.07 0.25 0.15 -0.55 8.53 8.31 3d71A1 ASN 149 HA -0.12 0.13 0.44 -0.75 4.76 4.46 3d71A1 ASN 149 HB2 -0.05 -0.01 0.12 -0.04 2.88 2.90 3d71A1 ASN 149 HB3 -0.07 0.06 0.03 -0.04 2.79 2.77 3d71A1 ASN 149 HD21 -0.29 0.03 -0.01 -0.04 7.03 6.73 3d71A1 ASN 149 HD22 -0.21 0.04 0.00 -0.04 7.74 7.53 3d71A1 ALA 150 H 0.02 0.10 -0.22 -0.55 8.40 7.76 3d71A1 ALA 150 HA 0.07 0.09 0.37 -0.75 4.34 4.12 3d71A1 ALA 150 HB3 0.02 0.03 0.05 -0.04 1.41 1.48 3d71A1 SER 151 H 0.11 0.53 -0.68 -0.55 8.46 7.88 3d71A1 SER 151 HA -0.00 0.11 0.50 -0.75 4.49 4.34 3d71A1 SER 151 HB2 -0.04 0.11 0.08 -0.04 3.95 4.06 3d71A1 SER 151 HB3 -0.11 0.02 0.08 -0.04 3.93 3.89 3d71A1 TYR 152 H 0.37 0.53 -0.19 -0.55 8.29 8.44 3d71A1 TYR 152 HA 0.10 0.16 0.74 -0.75 4.56 4.80 3d71A1 TYR 152 HB2 0.24 0.14 0.06 -0.04 3.06 3.46 3d71A1 TYR 152 HB3 0.15 -0.05 0.09 -0.04 2.98 3.13 3d71A1 TYR 152 HD2 0.06 0.03 -0.00 -0.04 7.15 7.20 3d71A1 TYR 152 HE2 -0.04 0.07 0.04 -0.04 6.85 6.89 3d71A1 SER 153 H 0.13 0.28 -0.47 -0.55 8.46 7.87 3d71A1 SER 153 HA 0.11 0.05 0.33 -0.75 4.49 4.23 3d71A1 SER 153 HB2 0.07 0.05 0.16 -0.04 3.95 4.19 3d71A1 SER 153 HB3 0.06 0.00 0.10 -0.04 3.93 4.05 3d71A1 LYS 154 H 0.08 0.21 -0.16 -0.55 8.42 7.99 3d71A1 LYS 154 HA 0.07 0.08 0.44 -0.75 4.32 4.15 3d71A1 LYS 154 HB2 0.08 0.02 0.07 -0.04 1.87 2.00 3d71A1 LYS 154 HB3 0.11 0.04 0.02 -0.04 1.79 1.92 3d71A1 LYS 154 HG2 0.36 0.00 -0.17 -0.04 1.46 1.61 3d71A1 LYS 154 HG3 0.17 -0.00 0.03 -0.04 1.46 1.62 3d71A1 LYS 154 HD2 0.11 0.01 -0.01 -0.04 1.69 1.76 3d71A1 LYS 154 HD3 0.13 0.03 -0.06 -0.04 1.68 1.74 3d71A1 LYS 154 HE2 0.34 -0.03 -0.03 -0.04 2.99 3.23 3d71A1 LYS 154 HE3 0.24 0.01 -0.01 -0.04 2.99 3.19 3d71A1 LEU 155 H 0.13 0.11 -0.28 -0.55 8.37 7.78 3d71A1 LEU 155 HA 0.21 0.03 0.37 -0.75 4.35 4.20 3d71A1 LEU 155 HB2 0.12 -0.04 0.10 -0.04 1.64 1.79 3d71A1 LEU 155 HB3 0.19 0.06 -0.04 -0.04 1.64 1.81 3d71A1 LEU 155 HG 0.15 0.05 0.01 -0.04 1.64 1.80 3d71A1 LEU 155 HD13 0.08 -0.02 -0.16 -0.04 0.93 0.79 3d71A1 LEU 155 HD23 0.07 0.03 -0.08 -0.04 0.89 0.87 3d71A1 LYS 156 H 0.16 0.76 -0.11 -0.55 8.42 8.67 3d71A1 LYS 156 HA 0.09 -0.01 0.46 -0.75 4.32 4.11 3d71A1 LYS 156 HB2 0.11 0.11 0.09 -0.04 1.87 2.13 3d71A1 LYS 156 HB3 0.07 -0.04 -0.03 -0.04 1.79 1.75 3d71A1 LYS 156 HG2 0.05 -0.05 0.01 -0.04 1.46 1.43 3d71A1 LYS 156 HG3 0.20 0.10 -0.04 -0.04 1.46 1.68 3d71A1 LYS 156 HD2 0.29 -0.02 -0.09 -0.04 1.69 1.84 3d71A1 LYS 156 HD3 0.16 -0.03 -0.12 -0.04 1.68 1.65 3d71A1 LYS 156 HE2 0.12 -0.02 -0.04 -0.04 2.99 3.01 3d71A1 LYS 156 HE3 0.07 -0.02 -0.03 -0.04 2.99 2.97 3d71A1 LYS 157 H 0.06 0.52 -0.12 -0.55 8.42 8.33 3d71A1 LYS 157 HA -0.03 0.00 0.34 -0.75 4.32 3.89 3d71A1 LYS 157 HB2 -0.13 0.14 0.18 -0.04 1.87 2.02 3d71A1 LYS 157 HB3 -0.22 -0.04 -0.02 -0.04 1.79 1.47 3d71A1 LYS 157 HG2 -0.00 0.27 0.11 -0.04 1.46 1.80 3d71A1 LYS 157 HG3 -0.06 -0.08 -0.00 -0.04 1.46 1.28 3d71A1 LYS 157 HD2 -0.07 -0.00 0.02 -0.04 1.69 1.60 3d71A1 LYS 157 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.61 3d71A1 LYS 157 HE2 -0.05 -0.01 -0.02 -0.04 2.99 2.87 3d71A1 LYS 157 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.90 3d71A1 PHE 158 H 0.15 0.42 -0.22 -0.55 8.34 8.14 3d71A1 PHE 158 HA 0.03 0.04 0.45 -0.75 4.62 4.38 3d71A1 PHE 158 HB2 0.04 0.11 0.15 -0.04 3.15 3.40 3d71A1 PHE 158 HB3 0.03 -0.02 -0.04 -0.04 3.06 2.98 3d71A1 PHE 158 HD2 0.03 0.11 -0.03 -0.04 7.28 7.34 3d71A1 PHE 158 HE2 0.02 0.14 -0.02 -0.04 7.38 7.48 3d71A1 PHE 158 HZ 0.02 -0.02 0.06 -0.04 7.32 7.33 3d71A1 ILE 159 H 0.18 0.49 -0.00 -0.55 8.25 8.37 3d71A1 ILE 159 HA 0.10 -0.06 0.38 -0.75 4.18 3.85 3d71A1 ILE 159 HB 0.08 0.06 0.19 -0.04 1.89 2.18 3d71A1 ILE 159 HG12 0.12 0.30 0.16 -0.04 1.49 2.03 3d71A1 ILE 159 HG13 0.08 -0.01 -0.01 -0.04 1.21 1.23 3d71A1 ILE 159 HG23 0.05 0.00 -0.03 -0.04 0.93 0.91 3d71A1 ILE 159 HD13 0.08 -0.03 -0.02 -0.04 0.88 0.86 3d71A1 GLU 160 H 0.06 0.72 -0.22 -0.55 8.60 8.60 3d71A1 GLU 160 HA 0.05 0.18 0.23 -0.75 4.29 4.00 3d71A1 GLU 160 HB2 0.01 0.14 0.10 -0.04 2.09 2.29 3d71A1 GLU 160 HB3 0.01 -0.04 -0.06 -0.04 1.99 1.86 3d71A1 GLU 160 HG2 0.01 0.03 -0.11 -0.04 2.34 2.22 3d71A1 GLU 160 HG3 0.03 -0.04 0.01 -0.04 2.34 2.30 3d71A1 SER 161 H 0.03 0.45 -0.24 -0.55 8.46 8.17 3d71A1 SER 161 HA 0.02 0.05 0.51 -0.75 4.49 4.33 3d71A1 SER 161 HB2 0.01 -0.10 0.17 -0.04 3.95 3.99 3d71A1 SER 161 HB3 -0.04 0.08 0.16 -0.04 3.93 4.08 3d71A1 ALA 162 H 0.07 0.40 -0.50 -0.55 8.40 7.83 3d71A1 ALA 162 HA 0.06 0.17 0.85 -0.75 4.34 4.67 3d71A1 ALA 162 HB3 0.07 -0.03 0.08 -0.04 1.41 1.49 3d71A1 ASP 163 H 0.06 0.44 0.25 -0.55 8.40 8.61 3d71A1 ASP 163 HA 0.04 -0.02 0.44 -0.75 4.63 4.33 3d71A1 ASP 163 HB2 0.09 0.34 0.02 -0.04 2.71 3.11 3d71A1 ASP 163 HB3 0.06 -0.06 0.10 -0.04 2.70 2.76 3d71A1 GLY 164 H 0.08 0.22 -0.54 -0.55 8.43 7.65 3d71A1 GLY 164 HA2 0.07 0.13 0.37 -0.51 4.01 4.07 3d71A1 GLY 164 HA3 0.13 0.01 0.49 -0.51 4.01 4.13 3d71A1 PHE 165 H 0.35 0.69 -0.41 -0.55 8.34 8.41 3d71A1 PHE 165 HA -0.01 0.02 0.42 -0.75 4.62 4.29 3d71A1 PHE 165 HB2 -0.02 -0.01 -0.00 -0.04 3.15 3.07 3d71A1 PHE 165 HB3 -0.03 0.08 -0.13 -0.04 3.06 2.94 3d71A1 PHE 165 HD2 -0.04 0.08 0.04 -0.04 7.28 7.33 3d71A1 PHE 165 HE2 -0.04 -0.01 0.00 -0.04 7.38 7.29 3d71A1 PHE 165 HZ -0.03 -0.02 -0.01 -0.04 7.32 7.22 3d71A1 THR 166 H 0.03 0.11 0.12 -0.55 8.28 8.00 3d71A1 THR 166 HA 0.04 0.15 0.73 -0.75 4.39 4.56 3d71A1 THR 166 HB -0.01 0.01 0.02 -0.04 4.32 4.30 3d71A1 THR 166 HG23 -0.01 0.04 -0.15 -0.04 1.22 1.06 3d71A1 ASN 167 H -0.01 0.08 0.09 -0.55 8.53 8.15 3d71A1 ASN 167 HA -0.02 0.05 0.42 -0.75 4.76 4.46 3d71A1 ASN 167 HB2 -0.15 0.04 0.15 -0.04 2.88 2.88 3d71A1 ASN 167 HB3 -0.06 0.06 0.12 -0.04 2.79 2.87 3d71A1 ASN 167 HD21 -1.26 -0.10 -0.22 -0.04 7.03 5.41 3d71A1 ASN 167 HD22 -0.74 0.27 -0.32 -0.04 7.74 6.92 3d71A1 ASN 168 H -0.05 0.04 0.23 -0.55 8.53 8.20 3d71A1 ASN 168 HA 0.08 0.19 0.89 -0.75 4.76 5.16 3d71A1 ASN 168 HB2 0.25 -0.00 0.10 -0.04 2.88 3.19 3d71A1 ASN 168 HB3 0.08 0.05 0.02 -0.04 2.79 2.90 3d71A1 ASN 168 HD21 0.04 0.01 -0.06 -0.04 7.03 6.97 3d71A1 ASN 168 HD22 0.11 0.03 -0.06 -0.04 7.74 7.77 3d71A1 SER 169 H -0.13 -0.04 0.17 -0.55 8.46 7.91 3d71A1 SER 169 HA -0.01 0.33 1.04 -0.75 4.49 5.09 3d71A1 SER 169 HB2 -0.04 0.00 -0.11 -0.04 3.95 3.76 3d71A1 SER 169 HB3 -0.02 0.00 -0.03 -0.04 3.93 3.84 3d71A1 TYR 170 H 0.06 0.59 0.37 -0.55 8.29 8.76 3d71A1 TYR 170 HA -0.33 0.20 1.07 -0.75 4.56 4.74 3d71A1 TYR 170 HB2 -0.38 -0.04 0.16 -0.04 3.06 2.76 3d71A1 TYR 170 HB3 -1.02 0.01 0.04 -0.04 2.98 1.97 3d71A1 TYR 170 HD2 -0.95 0.06 0.03 -0.04 7.15 6.25 3d71A1 TYR 170 HE2 -0.09 0.05 -0.05 -0.04 6.85 6.71 3d71A1 GLY 171 H -0.33 0.66 0.46 -0.55 8.43 8.67 3d71A1 GLY 171 HA2 -0.46 0.34 1.21 -0.51 4.01 4.59 3d71A1 GLY 171 HA3 -2.19 -0.02 0.37 -0.51 4.01 1.67 3d71A1 ALA 172 H -0.13 0.70 0.49 -0.55 8.40 8.91 3d71A1 ALA 172 HA -0.02 0.20 0.86 -0.75 4.34 4.62 3d71A1 ALA 172 HB3 -0.66 -0.01 -0.00 -0.04 1.41 0.70 3d71A1 THR 173 H 0.07 0.45 0.44 -0.55 8.28 8.69 3d71A1 THR 173 HA -0.00 0.37 0.97 -0.75 4.39 4.97 3d71A1 THR 173 HB -0.22 0.10 0.10 -0.04 4.32 4.27 3d71A1 THR 173 HG23 0.33 0.03 -0.28 -0.04 1.22 1.26 3d71A1 PHE 174 H -0.35 0.55 0.38 -0.55 8.34 8.37 3d71A1 PHE 174 HA 0.10 0.04 0.75 -0.75 4.62 4.76 3d71A1 PHE 174 HB2 0.20 0.08 0.16 -0.04 3.15 3.54 3d71A1 PHE 174 HB3 0.24 0.04 -0.05 -0.04 3.06 3.26 3d71A1 PHE 174 HD2 0.21 0.10 -0.28 -0.04 7.28 7.26 3d71A1 PHE 174 HE2 0.17 0.01 -0.13 -0.04 7.38 7.39 3d71A1 PHE 174 HZ 0.08 0.01 -0.10 -0.04 7.32 7.26 3d71A1 SER 175 H 0.30 0.18 0.20 -0.55 8.46 8.59 3d71A1 SER 175 HA 0.12 0.01 0.52 -0.75 4.49 4.38 3d71A1 SER 175 HB2 0.12 -0.01 0.12 -0.04 3.95 4.15 3d71A1 SER 175 HB3 0.20 0.00 0.08 -0.04 3.93 4.17 3d71A1 PHE 176 H 0.22 0.14 0.21 -0.55 8.34 8.35 3d71A1 PHE 176 HA 0.15 0.05 0.56 -0.75 4.62 4.62 3d71A1 PHE 176 HB2 -0.01 0.03 0.15 -0.04 3.15 3.28 3d71A1 PHE 176 HB3 0.00 -0.00 0.21 -0.04 3.06 3.23 3d71A1 PHE 176 HD2 0.02 -0.03 -0.06 -0.04 7.28 7.17 3d71A1 PHE 176 HE2 0.03 0.01 -0.11 -0.04 7.38 7.27 3d71A1 PHE 176 HZ 0.03 0.06 0.00 -0.04 7.32 7.38 3d71A1 GLN 177 H -0.33 0.23 0.27 -0.55 8.47 8.09 3d71A1 GLN 177 HA -0.28 0.23 0.76 -0.75 4.36 4.31 3d71A1 GLN 177 HB2 -1.62 -0.07 -0.07 -0.04 2.15 0.35 3d71A1 GLN 177 HB3 -0.50 0.04 -0.01 -0.04 2.02 1.52 3d71A1 GLN 177 HG2 -0.11 -0.05 -0.71 -0.04 2.40 1.49 3d71A1 GLN 177 HG3 -0.22 -0.01 -0.12 -0.04 2.39 2.00 3d71A1 GLN 177 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.88 3d71A1 GLN 177 HE22 0.03 -0.12 -0.23 -0.04 7.69 7.33 3d71A1 PRO 178 HA -0.21 0.13 0.60 -0.51 4.44 4.44 3d71A1 PRO 178 HB2 -0.07 0.04 0.15 -0.04 2.28 2.35 3d71A1 PRO 178 HB3 -0.11 0.04 0.07 -0.04 2.02 1.98 3d71A1 PRO 178 HG2 -0.11 -0.00 0.07 -0.04 2.03 1.95 3d71A1 PRO 178 HG3 -0.08 0.05 0.07 -0.04 2.03 2.02 3d71A1 PRO 178 HD2 -0.21 0.08 0.14 -0.04 3.68 3.65 3d71A1 PRO 178 HD3 -0.16 0.16 0.08 -0.04 3.65 3.69 3d71A1 TYR 179 H -0.14 0.39 -0.20 -0.55 8.29 7.79 3d71A1 TYR 179 HA 0.05 0.01 0.28 -0.75 4.56 4.15 3d71A1 TYR 179 HB2 0.10 0.01 -0.03 -0.04 3.06 3.10 3d71A1 TYR 179 HB3 0.29 -0.03 -0.09 -0.04 2.98 3.11 3d71A1 TYR 179 HD2 0.04 -0.00 -0.05 -0.04 7.15 7.10 3d71A1 TYR 179 HE2 0.19 0.13 0.01 -0.04 6.85 7.14 3d71A1 THR 180 H 0.25 0.00 0.19 -0.55 8.28 8.18 3d71A1 THR 180 HA 0.21 0.24 0.84 -0.75 4.39 4.93 3d71A1 THR 180 HB 0.07 -0.07 0.11 -0.04 4.32 4.39 3d71A1 THR 180 HG23 0.05 -0.01 -0.08 -0.04 1.22 1.13 3d71A1 SER 181 H 0.08 0.11 0.20 -0.55 8.46 8.30 3d71A1 SER 181 HA -0.77 0.24 0.73 -0.75 4.49 3.93 3d71A1 SER 181 HB2 -0.25 -0.06 0.13 -0.04 3.95 3.73 3d71A1 SER 181 HB3 -0.13 0.15 -0.12 -0.04 3.93 3.79 3d71A1 ILE 182 H -0.68 0.22 0.15 -0.55 8.25 7.39 3d71A1 ILE 182 HA -0.23 0.14 0.47 -0.75 4.18 3.81 3d71A1 ILE 182 HB -0.30 0.03 0.13 -0.04 1.89 1.70 3d71A1 ILE 182 HG12 -0.07 -0.01 0.00 -0.04 1.49 1.37 3d71A1 ILE 182 HG13 0.14 0.02 0.05 -0.04 1.21 1.39 3d71A1 ILE 182 HG23 -0.15 0.02 -0.04 -0.04 0.93 0.71 3d71A1 ILE 182 HD13 0.06 0.01 -0.04 -0.04 0.88 0.87 3d71A1 ASP 183 H -0.18 0.09 -0.13 -0.55 8.40 7.63 3d71A1 ASP 183 HA -0.11 0.14 0.42 -0.75 4.63 4.33 3d71A1 ASP 183 HB2 -0.07 0.07 0.13 -0.04 2.71 2.80 3d71A1 ASP 183 HB3 -0.09 -0.02 0.08 -0.04 2.70 2.63 3d71A1 GLU 184 H -0.10 0.13 -0.97 -0.55 8.60 7.12 3d71A1 GLU 184 HA 0.02 0.15 0.59 -0.75 4.29 4.30 3d71A1 GLU 184 HB2 0.03 -0.16 0.03 -0.04 2.09 1.95 3d71A1 GLU 184 HB3 0.23 0.06 0.03 -0.04 1.99 2.27 3d71A1 GLU 184 HG2 0.16 0.05 0.06 -0.04 2.34 2.57 3d71A1 GLU 184 HG3 0.06 0.04 0.03 -0.04 2.34 2.44 3d71A1 MET 185 H -0.15 0.36 -0.09 -0.55 8.47 8.04 3d71A1 MET 185 HA -0.00 0.20 0.98 -0.75 4.52 4.94 3d71A1 MET 185 HB2 -0.62 0.01 0.04 -0.04 2.15 1.54 3d71A1 MET 185 HB3 -1.30 -0.02 -0.01 -0.04 2.03 0.66 3d71A1 MET 185 HG2 -0.26 0.29 0.28 -0.04 2.63 2.89 3d71A1 MET 185 HG3 -0.31 -0.07 -0.03 -0.04 2.56 2.11 3d71A1 MET 185 HE3 -0.94 0.00 -0.09 -0.04 2.10 1.03 3d71A1 THR 186 H 0.03 0.26 0.22 -0.55 8.28 8.25 3d71A1 THR 186 HA -0.15 0.03 0.81 -0.75 4.39 4.33 3d71A1 THR 186 HB -0.03 0.03 -0.15 -0.04 4.32 4.13 3d71A1 THR 186 HG23 0.06 -0.01 -0.02 -0.04 1.22 1.21 3d71A1 TYR 187 H -0.06 0.43 0.45 -0.55 8.29 8.56 3d71A1 TYR 187 HA 0.17 0.07 0.64 -0.75 4.56 4.69 3d71A1 TYR 187 HB2 0.04 0.12 0.03 -0.04 3.06 3.21 3d71A1 TYR 187 HB3 0.11 0.04 -0.01 -0.04 2.98 3.08 3d71A1 TYR 187 HD2 0.05 0.01 -0.19 -0.04 7.15 6.98 3d71A1 TYR 187 HE2 0.02 0.00 -0.16 -0.04 6.85 6.67 3d71A1 ARG 188 H 0.20 0.73 0.54 -0.55 8.46 9.38 3d71A1 ARG 188 HA -0.04 0.10 0.72 -0.75 4.34 4.37 3d71A1 ARG 188 HB2 -0.00 -0.04 0.11 -0.04 1.90 1.93 3d71A1 ARG 188 HB3 -0.01 -0.01 0.10 -0.04 1.80 1.83 3d71A1 ARG 188 HG2 -1.26 0.01 -0.26 -0.04 1.67 0.13 3d71A1 ARG 188 HG3 -0.37 -0.01 -0.01 -0.04 1.67 1.24 3d71A1 ARG 188 HD2 -0.00 -0.04 -0.07 -0.04 3.22 3.07 3d71A1 ARG 188 HD3 0.02 0.02 -0.07 -0.04 3.22 3.15 3d71A1 HIS 189 H 0.11 0.18 0.28 -0.55 8.41 8.44 3d71A1 HIS 189 HA 0.09 0.25 1.06 -0.75 4.63 5.28 3d71A1 HIS 189 HB2 0.15 -0.09 -0.10 -0.04 3.26 3.19 3d71A1 HIS 189 HB3 0.12 0.10 0.06 -0.04 3.20 3.43 3d71A1 HIS 189 HD2 0.05 0.00 -0.31 -0.04 6.97 6.67 3d71A1 HIS 189 HE1 0.03 0.00 -0.10 -0.04 7.75 7.64 3d71A1 ILE 190 H 0.16 0.49 0.28 -0.55 8.25 8.63 3d71A1 ILE 190 HA 0.05 0.21 1.02 -0.75 4.18 4.70 3d71A1 ILE 190 HB -0.38 0.07 0.11 -0.04 1.89 1.66 3d71A1 ILE 190 HG12 -0.03 0.01 -0.05 -0.04 1.49 1.38 3d71A1 ILE 190 HG13 -0.10 -0.05 -0.01 -0.04 1.21 1.01 3d71A1 ILE 190 HG23 0.05 -0.03 -0.10 -0.04 0.93 0.81 3d71A1 ILE 190 HD13 -0.44 -0.01 -0.09 -0.04 0.88 0.30 3d71A1 PHE 191 H -0.13 0.66 0.18 -0.55 8.34 8.49 3d71A1 PHE 191 HA 0.09 0.24 0.95 -0.75 4.62 5.15 3d71A1 PHE 191 HB2 0.05 0.04 -0.16 -0.04 3.15 3.04 3d71A1 PHE 191 HB3 0.07 -0.07 -0.37 -0.04 3.06 2.66 3d71A1 PHE 191 HD2 0.08 -0.02 -0.51 -0.04 7.28 6.78 3d71A1 PHE 191 HE2 0.09 0.08 -0.14 -0.04 7.38 7.38 3d71A1 PHE 191 HZ 0.07 0.05 -0.11 -0.04 7.32 7.30 3d71A1 THR 192 H 0.30 0.57 0.34 -0.55 8.28 8.94 3d71A1 THR 192 HA 0.02 0.19 0.95 -0.75 4.39 4.78 3d71A1 THR 192 HB 0.08 -0.03 -0.01 -0.04 4.32 4.32 3d71A1 THR 192 HG23 0.13 -0.01 0.02 -0.04 1.22 1.33 3d71A1 PRO 193 HA 0.09 0.13 0.63 -0.51 4.44 4.78 3d71A1 PRO 193 HB2 0.02 -0.03 -0.01 -0.04 2.28 2.21 3d71A1 PRO 193 HB3 0.03 0.12 0.09 -0.04 2.02 2.22 3d71A1 PRO 193 HG2 0.05 0.00 0.02 -0.04 2.03 2.06 3d71A1 PRO 193 HG3 0.22 0.04 -0.03 -0.04 2.03 2.22 3d71A1 PRO 193 HD2 -0.02 0.10 0.25 -0.04 3.68 3.97 3d71A1 PRO 193 HD3 0.07 0.12 0.15 -0.04 3.65 3.94 3d71A1 VAL 194 H 0.01 0.47 0.19 -0.55 8.24 8.36 3d71A1 VAL 194 HA 0.02 0.15 0.91 -0.75 4.13 4.46 3d71A1 VAL 194 HB 0.01 -0.06 0.06 -0.04 2.12 2.09 3d71A1 VAL 194 HG13 0.03 -0.00 -0.15 -0.04 0.97 0.81 3d71A1 VAL 194 HG23 -0.01 0.03 -0.24 -0.04 0.95 0.68 3d71A1 LEU 195 H -0.00 -0.00 0.19 -0.55 8.37 8.00 3d71A1 LEU 195 HA -0.05 0.24 0.95 -0.75 4.35 4.73 3d71A1 LEU 195 HB2 -0.06 -0.00 0.03 -0.04 1.64 1.56 3d71A1 LEU 195 HB3 -0.11 -0.00 0.08 -0.04 1.64 1.56 3d71A1 LEU 195 HG -0.04 -0.04 -0.47 -0.04 1.64 1.05 3d71A1 LEU 195 HD13 -0.12 0.00 -0.11 -0.04 0.93 0.66 3d71A1 LEU 195 HD23 -0.08 0.02 -0.08 -0.04 0.89 0.71 3d71A1 THR 196 H -0.01 -0.06 0.16 -0.55 8.28 7.82 3d71A1 THR 196 HA -0.03 0.22 0.82 -0.75 4.39 4.63 3d71A1 THR 196 HB 0.01 0.01 0.01 -0.04 4.32 4.30 3d71A1 THR 196 HG23 0.02 0.01 -0.26 -0.04 1.22 0.95 3d71A1 ASN 197 H -0.02 0.14 0.14 -0.55 8.53 8.25 3d71A1 ASN 197 HA -0.01 0.22 0.77 -0.75 4.76 4.98 3d71A1 ASN 197 HB2 -0.02 -0.01 0.04 -0.04 2.88 2.85 3d71A1 ASN 197 HB3 -0.01 -0.01 0.12 -0.04 2.79 2.85 3d71A1 ASN 197 HD21 -0.03 0.01 -0.06 -0.04 7.03 6.92 3d71A1 ASN 197 HD22 -0.03 -0.01 -0.02 -0.04 7.74 7.64 3d71A1 LYS 198 H 0.00 -0.01 -0.08 -0.55 8.42 7.78 3d71A1 LYS 198 HA 0.01 0.10 0.66 -0.75 4.32 4.34 3d71A1 LYS 198 HB2 0.03 0.08 0.01 -0.04 1.87 1.94 3d71A1 LYS 198 HB3 0.02 -0.04 0.05 -0.04 1.79 1.78 3d71A1 LYS 198 HG2 0.02 -0.18 -0.01 -0.04 1.46 1.24 3d71A1 LYS 198 HG3 0.03 0.01 -0.20 -0.04 1.46 1.26 3d71A1 LYS 198 HD2 0.04 -0.08 0.00 -0.04 1.69 1.61 3d71A1 LYS 198 HD3 0.05 0.48 0.06 -0.04 1.68 2.23 3d71A1 LYS 198 HE2 0.04 -0.07 -0.02 -0.04 2.99 2.90 3d71A1 LYS 198 HE3 0.06 -0.02 0.01 -0.04 2.99 2.99 3d71A1 GLN 199 H 0.02 0.09 0.12 -0.55 8.47 8.15 3d71A1 GLN 199 HA 0.02 0.01 0.38 -0.75 4.36 4.01 3d71A1 GLN 199 HB2 0.02 -0.04 0.13 -0.04 2.15 2.21 3d71A1 GLN 199 HB3 0.02 0.09 -0.01 -0.04 2.02 2.07 3d71A1 GLN 199 HG2 0.01 0.02 0.03 -0.04 2.40 2.41 3d71A1 GLN 199 HG3 0.01 0.00 0.08 -0.04 2.39 2.44 3d71A1 GLN 199 HE21 0.01 -0.02 0.03 -0.04 6.97 6.94 3d71A1 GLN 199 HE22 0.01 0.03 0.05 -0.04 7.69 7.73 3d71A1 ILE 200 H 0.03 0.05 0.15 -0.55 8.25 7.93 3d71A1 ILE 200 HA 0.07 0.12 0.39 -0.75 4.18 4.00 3d71A1 ILE 200 HB 0.13 0.02 -0.00 -0.04 1.89 2.00 3d71A1 ILE 200 HG12 0.04 -0.11 -0.06 -0.04 1.49 1.33 3d71A1 ILE 200 HG13 0.16 0.44 -0.41 -0.04 1.21 1.36 3d71A1 ILE 200 HG23 0.05 -0.01 0.03 -0.04 0.93 0.95 3d71A1 ILE 200 HD13 0.08 -0.04 -0.08 -0.04 0.88 0.80 3d71A1 SER 201 H 0.10 0.13 0.07 -0.55 8.46 8.20 3d71A1 SER 201 HA 0.06 0.03 0.32 -0.75 4.49 4.14 3d71A1 SER 201 HB2 0.06 -0.06 0.10 -0.04 3.95 4.01 3d71A1 SER 201 HB3 0.05 0.06 0.13 -0.04 3.93 4.13 3d71A1 SER 202 H 0.07 0.05 0.11 -0.55 8.46 8.14 3d71A1 SER 202 HA 0.06 0.01 0.36 -0.75 4.49 4.16 3d71A1 SER 202 HB2 0.06 0.04 0.01 -0.04 3.95 4.01 3d71A1 SER 202 HB3 0.05 -0.02 0.14 -0.04 3.93 4.06 3d71A1 ILE 203 H 0.02 0.06 0.18 -0.55 8.25 7.97 3d71A1 ILE 203 HA -0.04 0.07 0.67 -0.75 4.18 4.12 3d71A1 ILE 203 HB -0.09 0.09 0.05 -0.04 1.89 1.90 3d71A1 ILE 203 HG12 -0.41 0.18 -0.05 -0.04 1.49 1.17 3d71A1 ILE 203 HG13 -0.90 -0.07 0.05 -0.04 1.21 0.25 3d71A1 ILE 203 HG23 -0.07 -0.01 -0.04 -0.04 0.93 0.76 3d71A1 ILE 203 HD13 -0.20 -0.02 -0.09 -0.04 0.88 0.52 3d71A1 THR 204 H -0.37 0.08 0.16 -0.55 8.28 7.61 3d71A1 THR 204 HA 0.01 0.17 0.56 -0.75 4.39 4.38 3d71A1 THR 204 HB 0.13 0.06 0.10 -0.04 4.32 4.58 3d71A1 THR 204 HG23 -0.03 -0.01 0.07 -0.04 1.22 1.21 3d71A1 PRO 205 HA -0.04 0.20 0.49 -0.51 4.44 4.58 3d71A1 PRO 205 HB2 -0.00 0.02 0.10 -0.04 2.28 2.35 3d71A1 PRO 205 HB3 -0.01 0.04 0.14 -0.04 2.02 2.15 3d71A1 PRO 205 HG2 0.01 0.01 0.03 -0.04 2.03 2.03 3d71A1 PRO 205 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 3d71A1 PRO 205 HD2 0.02 0.04 0.23 -0.04 3.68 3.92 3d71A1 PRO 205 HD3 0.00 0.19 0.22 -0.04 3.65 4.02 3d71A1 ASP 206 H -0.03 0.02 -0.49 -0.55 8.40 7.36 3d71A1 ASP 206 HA -0.00 0.16 0.69 -0.75 4.63 4.72 3d71A1 ASP 206 HB2 0.02 -0.02 0.15 -0.04 2.71 2.82 3d71A1 ASP 206 HB3 0.02 -0.01 0.04 -0.04 2.70 2.70 3d71A1 MET 207 H -0.10 0.39 -0.22 -0.55 8.47 7.99 3d71A1 MET 207 HA -0.06 0.19 0.81 -0.75 4.52 4.71 3d71A1 MET 207 HB2 -0.27 0.09 0.06 -0.04 2.15 1.98 3d71A1 MET 207 HB3 -0.20 -0.00 -0.04 -0.04 2.03 1.74 3d71A1 MET 207 HG2 -0.19 -0.16 -0.13 -0.04 2.63 2.11 3d71A1 MET 207 HG3 -0.83 -0.08 0.03 -0.04 2.56 1.64 3d71A1 MET 207 HE3 0.03 -0.01 -0.20 -0.04 2.10 1.89 3d71A1 GLU 208 H -0.04 0.70 0.34 -0.55 8.60 9.05 3d71A1 GLU 208 HA -0.06 0.22 1.03 -0.75 4.29 4.74 3d71A1 GLU 208 HB2 -0.05 0.05 -0.11 -0.04 2.09 1.94 3d71A1 GLU 208 HB3 -0.08 -0.03 0.03 -0.04 1.99 1.87 3d71A1 GLU 208 HG2 -0.07 -0.06 -0.54 -0.04 2.34 1.63 3d71A1 GLU 208 HG3 -0.05 0.04 -0.08 -0.04 2.34 2.22 3d71A1 ILE 209 H -0.05 0.22 0.11 -0.55 8.25 7.98 3d71A1 ILE 209 HA -0.04 0.26 1.01 -0.75 4.18 4.65 3d71A1 ILE 209 HB -0.04 -0.03 0.21 -0.04 1.89 1.99 3d71A1 ILE 209 HG12 -0.04 0.04 -0.02 -0.04 1.49 1.43 3d71A1 ILE 209 HG13 -0.07 -0.06 -0.16 -0.04 1.21 0.88 3d71A1 ILE 209 HG23 -0.03 0.01 -0.04 -0.04 0.93 0.83 3d71A1 ILE 209 HD13 -0.04 -0.00 -0.01 -0.04 0.88 0.79 3d71A1 THR 210 H -0.06 0.31 0.08 -0.55 8.28 8.07 3d71A1 THR 210 HA -0.05 0.17 0.70 -0.75 4.39 4.45 3d71A1 THR 210 HB -0.06 0.01 -0.20 -0.04 4.32 4.03 3d71A1 THR 210 HG23 -0.10 0.01 -0.13 -0.04 1.22 0.96 3d71A1 THR 211 H -0.07 0.29 0.15 -0.55 8.28 8.11 3d71A1 THR 211 HA -0.13 0.12 0.51 -0.75 4.39 4.13 3d71A1 THR 211 HB -0.09 -0.04 -0.28 -0.04 4.32 3.87 3d71A1 THR 211 HG23 -0.05 -0.03 -0.27 -0.04 1.22 0.83 3d71A1 ILE 212 H -0.21 0.53 0.12 -0.55 8.25 8.14 3d71A1 ILE 212 HA -0.39 0.11 0.69 -0.75 4.18 3.83 3d71A1 ILE 212 HB -0.38 -0.03 0.15 -0.04 1.89 1.59 3d71A1 ILE 212 HG12 -0.78 -0.03 -0.12 -0.04 1.49 0.52 3d71A1 ILE 212 HG13 -0.44 0.09 -0.05 -0.04 1.21 0.76 3d71A1 ILE 212 HG23 -1.27 0.02 -0.08 -0.04 0.93 -0.45 3d71A1 ILE 212 HD13 -0.39 -0.01 -0.10 -0.04 0.88 0.34 3d71A1 PRO 213 HA 0.00 -0.08 0.27 -0.51 4.44 4.13 3d71A1 PRO 213 HB2 0.09 0.04 -0.12 -0.04 2.28 2.25 3d71A1 PRO 213 HB3 0.03 0.04 0.03 -0.04 2.02 2.08 3d71A1 PRO 213 HG2 0.09 0.04 0.05 -0.04 2.03 2.17 3d71A1 PRO 213 HG3 0.03 0.02 0.03 -0.04 2.03 2.07 3d71A1 PRO 213 HD2 0.12 0.07 0.09 -0.04 3.68 3.92 3d71A1 PRO 213 HD3 0.03 0.32 0.26 -0.04 3.65 4.22 3d71A1 LYS 214 H 0.02 0.03 0.11 -0.55 8.42 8.02 3d71A1 LYS 214 HA 0.06 0.17 0.23 -0.75 4.32 4.03 3d71A1 LYS 214 HB2 0.00 -0.15 0.11 -0.04 1.87 1.80 3d71A1 LYS 214 HB3 0.01 -0.05 0.14 -0.04 1.79 1.85 3d71A1 LYS 214 HG2 0.02 -0.02 -0.24 -0.04 1.46 1.18 3d71A1 LYS 214 HG3 0.03 0.31 0.17 -0.04 1.46 1.92 3d71A1 LYS 214 HD2 -0.00 -0.09 0.07 -0.04 1.69 1.62 3d71A1 LYS 214 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 3d71A1 LYS 214 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.89 3d71A1 LYS 214 HE3 0.01 0.08 -0.03 -0.04 2.99 3.00 3d71A1 GLY 215 H 0.17 0.48 0.20 -0.55 8.43 8.74 3d71A1 GLY 215 HA2 0.02 -0.01 0.27 -0.51 4.01 3.79 3d71A1 GLY 215 HA3 -0.03 0.13 0.50 -0.51 4.01 4.10 3d71A1 ARG 216 H -0.09 0.18 0.20 -0.55 8.46 8.20 3d71A1 ARG 216 HA 0.07 0.18 0.82 -0.75 4.34 4.66 3d71A1 ARG 216 HB2 -0.00 -0.03 0.07 -0.04 1.90 1.90 3d71A1 ARG 216 HB3 -0.06 0.05 0.22 -0.04 1.80 1.97 3d71A1 ARG 216 HG2 -0.00 -0.03 -0.22 -0.04 1.67 1.38 3d71A1 ARG 216 HG3 0.04 0.11 -0.12 -0.04 1.67 1.66 3d71A1 ARG 216 HD2 0.00 -0.16 -0.02 -0.04 3.22 3.00 3d71A1 ARG 216 HD3 0.03 0.04 -0.09 -0.04 3.22 3.16 3d71A1 TYR 217 H 0.19 0.69 0.36 -0.55 8.29 8.98 3d71A1 TYR 217 HA 0.02 0.21 1.06 -0.75 4.56 5.10 3d71A1 TYR 217 HB2 0.03 0.01 -0.01 -0.04 3.06 3.04 3d71A1 TYR 217 HB3 0.04 -0.02 -0.25 -0.04 2.98 2.72 3d71A1 TYR 217 HD2 0.04 0.00 -0.49 -0.04 7.15 6.66 3d71A1 TYR 217 HE2 0.07 0.02 -0.24 -0.04 6.85 6.66 3d71A1 ALA 218 H 0.10 0.69 0.30 -0.55 8.40 8.95 3d71A1 ALA 218 HA 0.02 0.15 0.82 -0.75 4.34 4.57 3d71A1 ALA 218 HB3 0.02 -0.01 0.09 -0.04 1.41 1.47 3d71A1 CYS 219 H 0.08 0.91 0.45 -0.55 8.50 9.38 3d71A1 CYS 219 HA 0.12 0.28 1.22 -0.75 4.58 5.45 3d71A1 CYS 219 HB2 0.27 -0.04 -0.02 -0.04 2.97 3.15 3d71A1 CYS 219 HB3 0.14 0.02 0.08 -0.04 2.97 3.17 3d71A1 ILE 220 H 0.12 0.59 0.36 -0.55 8.25 8.78 3d71A1 ILE 220 HA 0.22 0.24 0.63 -0.75 4.18 4.51 3d71A1 ILE 220 HB 0.05 0.05 -0.19 -0.04 1.89 1.75 3d71A1 ILE 220 HG12 0.22 -0.05 -0.30 -0.04 1.49 1.32 3d71A1 ILE 220 HG13 0.11 0.15 -0.30 -0.04 1.21 1.12 3d71A1 ILE 220 HG23 0.15 0.00 -0.10 -0.04 0.93 0.94 3d71A1 ILE 220 HD13 -0.04 -0.01 -0.21 -0.04 0.88 0.59 3d71A1 ALA 221 H 0.16 0.31 0.27 -0.55 8.40 8.60 3d71A1 ALA 221 HA -0.08 0.35 1.14 -0.75 4.34 5.00 3d71A1 ALA 221 HB3 -0.67 0.01 0.06 -0.04 1.41 0.76 3d71A1 TYR 222 H -0.26 0.68 0.43 -0.55 8.29 8.59 3d71A1 TYR 222 HA 0.05 0.06 0.56 -0.75 4.56 4.47 3d71A1 TYR 222 HB2 0.08 0.01 0.11 -0.04 3.06 3.22 3d71A1 TYR 222 HB3 0.05 0.01 -0.09 -0.04 2.98 2.91 3d71A1 TYR 222 HD2 0.08 0.12 -0.48 -0.04 7.15 6.82 3d71A1 TYR 222 HE2 0.11 -0.06 -0.27 -0.04 6.85 6.59 3d71A1 ASN 223 H 0.24 0.15 0.18 -0.55 8.53 8.55 3d71A1 ASN 223 HA 0.06 0.22 0.95 -0.75 4.76 5.23 3d71A1 ASN 223 HB2 0.13 -0.04 0.17 -0.04 2.88 3.10 3d71A1 ASN 223 HB3 0.10 0.06 0.09 -0.04 2.79 3.00 3d71A1 ASN 223 HD21 0.07 0.06 0.00 -0.04 7.03 7.12 3d71A1 ASN 223 HD22 0.10 -0.02 0.05 -0.04 7.74 7.83 3d71A1 PHE 224 H 0.22 0.62 0.28 -0.55 8.34 8.91 3d71A1 PHE 224 HA 0.23 -0.02 0.24 -0.75 4.62 4.31 3d71A1 PHE 224 HB2 0.03 0.03 -0.04 -0.04 3.15 3.14 3d71A1 PHE 224 HB3 0.13 -0.09 0.07 -0.04 3.06 3.13 3d71A1 PHE 224 HD2 0.08 0.03 -0.17 -0.04 7.28 7.18 3d71A1 PHE 224 HE2 -0.12 0.02 -0.10 -0.04 7.38 7.14 3d71A1 PHE 224 HZ -0.11 0.02 -0.09 -0.04 7.32 7.11 3d71A1 SER 225 H -1.02 0.16 0.02 -0.55 8.46 7.08 3d71A1 SER 225 HA -0.45 0.20 0.61 -0.75 4.49 4.10 3d71A1 SER 225 HB2 -0.29 0.28 -0.02 -0.04 3.95 3.87 3d71A1 SER 225 HB3 -0.29 -0.06 0.06 -0.04 3.93 3.61 3d71A1 PRO 226 HA -0.06 0.07 0.39 -0.51 4.44 4.33 3d71A1 PRO 226 HB2 -0.04 0.01 0.08 -0.04 2.28 2.29 3d71A1 PRO 226 HB3 0.03 0.07 0.09 -0.04 2.02 2.17 3d71A1 PRO 226 HG2 0.03 0.10 0.08 -0.04 2.03 2.20 3d71A1 PRO 226 HG3 0.19 0.07 0.08 -0.04 2.03 2.34 3d71A1 PRO 226 HD2 -0.16 0.12 0.19 -0.04 3.68 3.80 3d71A1 PRO 226 HD3 -0.17 0.19 0.15 -0.04 3.65 3.78 3d71A1 GLU 227 H -0.13 0.09 -0.33 -0.55 8.60 7.68 3d71A1 GLU 227 HA 0.06 0.11 0.53 -0.75 4.29 4.24 3d71A1 GLU 227 HB2 -0.01 0.02 0.07 -0.04 2.09 2.13 3d71A1 GLU 227 HB3 -0.02 -0.01 0.06 -0.04 1.99 1.99 3d71A1 GLU 227 HG2 0.15 -0.01 -0.16 -0.04 2.34 2.28 3d71A1 GLU 227 HG3 0.07 0.01 0.04 -0.04 2.34 2.41 3d71A1 HIS 228 H -0.05 0.10 -0.03 -0.55 8.41 7.87 3d71A1 HIS 228 HA -0.08 0.06 0.47 -0.75 4.63 4.32 3d71A1 HIS 228 HB2 -0.05 0.05 0.08 -0.04 3.26 3.31 3d71A1 HIS 228 HB3 -0.21 0.02 0.03 -0.04 3.20 3.00 3d71A1 HIS 228 HD2 -0.04 -0.10 -0.19 -0.04 6.97 6.60 3d71A1 HIS 228 HE1 -0.00 0.04 0.00 -0.04 7.75 7.74 3d71A1 TYR 229 H 0.13 0.56 -0.31 -0.55 8.29 8.12 3d71A1 TYR 229 HA 0.32 0.05 0.27 -0.75 4.56 4.44 3d71A1 TYR 229 HB2 0.23 -0.06 -0.03 -0.04 3.06 3.15 3d71A1 TYR 229 HB3 0.15 0.13 0.04 -0.04 2.98 3.26 3d71A1 TYR 229 HD2 0.32 -0.01 -0.12 -0.04 7.15 7.29 3d71A1 TYR 229 HE2 0.15 0.00 -0.10 -0.04 6.85 6.86 3d71A1 PHE 230 H 0.31 0.29 -0.17 -0.55 8.34 8.22 3d71A1 PHE 230 HA -0.19 0.10 0.55 -0.75 4.62 4.33 3d71A1 PHE 230 HB2 0.09 -0.02 0.07 -0.04 3.15 3.25 3d71A1 PHE 230 HB3 0.03 0.10 0.08 -0.04 3.06 3.23 3d71A1 PHE 230 HD2 -0.04 0.03 -0.13 -0.04 7.28 7.09 3d71A1 PHE 230 HE2 -0.03 0.10 -0.26 -0.04 7.38 7.15 3d71A1 PHE 230 HZ 0.05 -0.00 -0.92 -0.04 7.32 6.40 3d71A1 LEU 231 H 0.06 0.36 -0.08 -0.55 8.37 8.17 3d71A1 LEU 231 HA -0.14 0.06 0.41 -0.75 4.35 3.93 3d71A1 LEU 231 HB2 -0.08 0.01 0.12 -0.04 1.64 1.64 3d71A1 LEU 231 HB3 -0.11 0.02 0.01 -0.04 1.64 1.51 3d71A1 LEU 231 HG 0.11 0.05 0.07 -0.04 1.64 1.83 3d71A1 LEU 231 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.84 3d71A1 LEU 231 HD23 0.04 0.00 0.01 -0.04 0.89 0.89 3d71A1 ASN 232 H -0.25 0.60 -0.30 -0.55 8.53 8.04 3d71A1 ASN 232 HA -0.23 0.09 0.48 -0.75 4.76 4.34 3d71A1 ASN 232 HB2 -0.66 0.17 0.03 -0.04 2.88 2.38 3d71A1 ASN 232 HB3 -0.38 -0.03 -0.12 -0.04 2.79 2.21 3d71A1 ASN 232 HD21 -0.63 -0.06 -0.05 -0.04 7.03 6.25 3d71A1 ASN 232 HD22 -1.43 0.07 -0.17 -0.04 7.74 6.16 3d71A1 LEU 233 H -0.27 0.31 -0.31 -0.55 8.37 7.55 3d71A1 LEU 233 HA -0.03 0.06 0.44 -0.75 4.35 4.06 3d71A1 LEU 233 HB2 -0.19 0.04 0.09 -0.04 1.64 1.53 3d71A1 LEU 233 HB3 -0.39 0.13 0.16 -0.04 1.64 1.50 3d71A1 LEU 233 HG -0.07 0.01 -0.26 -0.04 1.64 1.28 3d71A1 LEU 233 HD13 0.27 -0.01 0.00 -0.04 0.93 1.15 3d71A1 LEU 233 HD23 -0.06 -0.01 -0.05 -0.04 0.89 0.73 3d71A1 GLN 234 H -0.39 0.49 -0.19 -0.55 8.47 7.83 3d71A1 GLN 234 HA -0.19 0.02 0.37 -0.75 4.36 3.80 3d71A1 GLN 234 HB2 -0.24 0.22 0.15 -0.04 2.15 2.23 3d71A1 GLN 234 HB3 -0.15 -0.03 -0.01 -0.04 2.02 1.78 3d71A1 GLN 234 HG2 -0.98 0.01 0.01 -0.04 2.40 1.39 3d71A1 GLN 234 HG3 -0.39 -0.05 -0.04 -0.04 2.39 1.87 3d71A1 GLN 234 HE21 0.05 0.05 0.03 -0.04 6.97 7.06 3d71A1 GLN 234 HE22 0.06 -0.06 -0.01 -0.04 7.69 7.64 3d71A1 LYS 235 H -0.14 0.28 -0.47 -0.55 8.42 7.54 3d71A1 LYS 235 HA -0.03 0.02 0.41 -0.75 4.32 3.96 3d71A1 LYS 235 HB2 -0.11 0.07 0.14 -0.04 1.87 1.94 3d71A1 LYS 235 HB3 -0.08 0.15 0.09 -0.04 1.79 1.91 3d71A1 LYS 235 HG2 -0.02 -0.05 -0.03 -0.04 1.46 1.31 3d71A1 LYS 235 HG3 -0.04 -0.05 0.06 -0.04 1.46 1.39 3d71A1 LYS 235 HD2 -0.08 0.07 0.03 -0.04 1.69 1.67 3d71A1 LYS 235 HD3 -0.06 -0.03 0.09 -0.04 1.68 1.63 3d71A1 LYS 235 HE2 -0.08 -0.06 0.02 -0.04 2.99 2.82 3d71A1 LYS 235 HE3 -0.13 -0.03 -0.01 -0.04 2.99 2.78 3d71A1 LEU 236 H -0.02 0.40 -0.30 -0.55 8.37 7.91 3d71A1 LEU 236 HA 0.06 0.02 0.34 -0.75 4.35 4.02 3d71A1 LEU 236 HB2 0.06 0.06 0.06 -0.04 1.64 1.77 3d71A1 LEU 236 HB3 0.11 0.11 0.13 -0.04 1.64 1.96 3d71A1 LEU 236 HG 0.19 -0.04 -0.19 -0.04 1.64 1.55 3d71A1 LEU 236 HD13 0.03 0.02 -0.18 -0.04 0.93 0.76 3d71A1 LEU 236 HD23 0.13 -0.01 -0.15 -0.04 0.89 0.82 3d71A1 ILE 237 H 0.06 0.65 -0.06 -0.55 8.25 8.35 3d71A1 ILE 237 HA 0.34 -0.00 0.36 -0.75 4.18 4.12 3d71A1 ILE 237 HB -0.04 0.11 0.16 -0.04 1.89 2.08 3d71A1 ILE 237 HG12 -0.22 -0.07 0.04 -0.04 1.49 1.19 3d71A1 ILE 237 HG13 -0.01 0.33 0.05 -0.04 1.21 1.54 3d71A1 ILE 237 HG23 -0.13 -0.02 -0.11 -0.04 0.93 0.62 3d71A1 ILE 237 HD13 -0.10 -0.01 0.05 -0.04 0.88 0.79 3d71A1 LYS 238 H 0.04 0.62 -0.19 -0.55 8.42 8.33 3d71A1 LYS 238 HA 0.04 -0.02 0.36 -0.75 4.32 3.95 3d71A1 LYS 238 HB2 0.00 0.08 0.13 -0.04 1.87 2.04 3d71A1 LYS 238 HB3 0.04 0.12 0.09 -0.04 1.79 1.99 3d71A1 LYS 238 HG2 0.01 -0.07 0.01 -0.04 1.46 1.36 3d71A1 LYS 238 HG3 0.00 -0.02 0.04 -0.04 1.46 1.43 3d71A1 LYS 238 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.63 3d71A1 LYS 238 HD3 0.01 0.02 -0.06 -0.04 1.68 1.61 3d71A1 LYS 238 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3d71A1 LYS 238 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 3d71A1 TYR 239 H 0.19 0.45 -0.31 -0.55 8.29 8.07 3d71A1 TYR 239 HA 0.00 -0.01 0.42 -0.75 4.56 4.21 3d71A1 TYR 239 HB2 -0.01 0.05 0.13 -0.04 3.06 3.19 3d71A1 TYR 239 HB3 0.03 0.17 0.13 -0.04 2.98 3.27 3d71A1 TYR 239 HD2 -0.01 0.01 -0.18 -0.04 7.15 6.93 3d71A1 TYR 239 HE2 -0.02 -0.00 -0.07 -0.04 6.85 6.71 3d71A1 ILE 240 H 0.24 0.47 -0.16 -0.55 8.25 8.25 3d71A1 ILE 240 HA 0.08 -0.01 0.42 -0.75 4.18 3.92 3d71A1 ILE 240 HB 0.28 0.12 0.13 -0.04 1.89 2.38 3d71A1 ILE 240 HG12 -0.19 -0.04 -0.10 -0.04 1.49 1.12 3d71A1 ILE 240 HG13 0.04 -0.05 -0.09 -0.04 1.21 1.07 3d71A1 ILE 240 HG23 -0.07 -0.02 -0.23 -0.04 0.93 0.58 3d71A1 ILE 240 HD13 0.22 -0.01 -0.08 -0.04 0.88 0.98 3d71A1 ALA 241 H 0.12 0.53 -0.09 -0.55 8.40 8.42 3d71A1 ALA 241 HA 0.05 0.04 0.37 -0.75 4.34 4.04 3d71A1 ALA 241 HB3 0.04 -0.00 0.08 -0.04 1.41 1.49 3d71A1 ASP 242 H -0.03 0.72 -0.02 -0.55 8.40 8.53 3d71A1 ASP 242 HA -0.04 0.01 0.43 -0.75 4.63 4.28 3d71A1 ASP 242 HB2 -0.14 0.06 0.13 -0.04 2.71 2.72 3d71A1 ASP 242 HB3 -0.08 -0.06 0.03 -0.04 2.70 2.55 3d71A1 ARG 243 H -0.18 0.45 -0.17 -0.55 8.46 8.00 3d71A1 ARG 243 HA -0.11 0.06 0.53 -0.75 4.34 4.06 3d71A1 ARG 243 HB2 -0.15 -0.04 0.01 -0.04 1.90 1.68 3d71A1 ARG 243 HB3 -0.14 -0.06 0.13 -0.04 1.80 1.70 3d71A1 ARG 243 HG2 -0.56 0.22 0.15 -0.04 1.67 1.43 3d71A1 ARG 243 HG3 -0.68 -0.07 0.02 -0.04 1.67 0.90 3d71A1 ARG 243 HD2 -0.21 -0.04 0.01 -0.04 3.22 2.94 3d71A1 ARG 243 HD3 -0.22 0.00 -0.05 -0.04 3.22 2.91 3d71A1 GLN 244 H -0.05 0.30 -0.80 -0.55 8.47 7.37 3d71A1 GLN 244 HA -0.01 0.05 0.32 -0.75 4.36 3.96 3d71A1 GLN 244 HB2 -0.03 0.11 -0.21 -0.04 2.15 1.98 3d71A1 GLN 244 HB3 -0.02 -0.10 0.20 -0.04 2.02 2.06 3d71A1 GLN 244 HG2 -0.01 0.06 0.06 -0.04 2.40 2.46 3d71A1 GLN 244 HG3 -0.03 0.08 -0.12 -0.04 2.39 2.28 3d71A1 GLN 244 HE21 -0.01 -0.08 0.00 -0.04 6.97 6.84 3d71A1 GLN 244 HE22 -0.02 0.05 -0.02 -0.04 7.69 7.66 3d71A1 LEU 245 H -0.04 0.24 -0.32 -0.55 8.37 7.70 3d71A1 LEU 245 HA -0.03 0.10 0.39 -0.75 4.35 4.06 3d71A1 LEU 245 HB2 -0.01 -0.07 -0.01 -0.04 1.64 1.51 3d71A1 LEU 245 HB3 -0.02 -0.04 -0.07 -0.04 1.64 1.46 3d71A1 LEU 245 HG -0.06 0.00 -0.10 -0.04 1.64 1.45 3d71A1 LEU 245 HD13 0.11 -0.03 -0.10 -0.04 0.93 0.88 3d71A1 LEU 245 HD23 -0.01 0.02 -0.06 -0.04 0.89 0.80 3d71A1 THR 246 H -0.05 0.18 0.15 -0.55 8.28 8.01 3d71A1 THR 246 HA -0.06 0.20 0.99 -0.75 4.39 4.77 3d71A1 THR 246 HB -0.04 0.03 0.04 -0.04 4.32 4.31 3d71A1 THR 246 HG23 -0.03 0.03 -0.02 -0.04 1.22 1.17 3d71A1 VAL 247 H -0.14 0.17 0.13 -0.55 8.24 7.85 3d71A1 VAL 247 HA -0.18 0.24 0.73 -0.75 4.13 4.16 3d71A1 VAL 247 HB -0.31 0.05 0.10 -0.04 2.12 1.92 3d71A1 VAL 247 HG13 -0.83 0.01 -0.09 -0.04 0.97 0.02 3d71A1 VAL 247 HG23 -0.19 -0.01 0.07 -0.04 0.95 0.78 3d71A1 VAL 248 H -0.12 0.68 0.23 -0.55 8.24 8.47 3d71A1 VAL 248 HA -0.05 0.15 0.79 -0.75 4.13 4.27 3d71A1 VAL 248 HB -0.05 -0.03 0.12 -0.04 2.12 2.12 3d71A1 VAL 248 HG13 -0.06 0.02 -0.28 -0.04 0.97 0.60 3d71A1 VAL 248 HG23 -0.11 0.02 -0.30 -0.04 0.95 0.52 3d71A1 SER 249 H -0.08 0.29 0.06 -0.55 8.46 8.19 3d71A1 SER 249 HA -0.02 0.04 0.43 -0.75 4.49 4.20 3d71A1 SER 249 HB2 0.12 -0.02 0.21 -0.04 3.95 4.22 3d71A1 SER 249 HB3 -0.01 0.07 -0.32 -0.04 3.93 3.63 3d71A1 ASP 250 H -0.15 0.09 0.13 -0.55 8.40 7.92 3d71A1 ASP 250 HA -0.08 0.02 0.51 -0.75 4.63 4.33 3d71A1 ASP 250 HB2 -0.30 -0.02 0.08 -0.04 2.71 2.43 3d71A1 ASP 250 HB3 -0.38 0.12 -0.05 -0.04 2.70 2.34 3d71A1 VAL 251 H -0.29 0.56 0.34 -0.55 8.24 8.30 3d71A1 VAL 251 HA -0.09 0.17 0.73 -0.75 4.13 4.18 3d71A1 VAL 251 HB -1.30 -0.05 0.15 -0.04 2.12 0.88 3d71A1 VAL 251 HG13 -0.17 0.00 -0.18 -0.04 0.97 0.58 3d71A1 VAL 251 HG23 0.11 -0.01 -0.02 -0.04 0.95 0.99 3d71A1 TYR 252 H 0.15 0.77 0.40 -0.55 8.29 9.07 3d71A1 TYR 252 HA 0.07 0.15 1.04 -0.75 4.56 5.06 3d71A1 TYR 252 HB2 0.03 0.04 0.13 -0.04 3.06 3.22 3d71A1 TYR 252 HB3 0.10 0.01 -0.02 -0.04 2.98 3.03 3d71A1 TYR 252 HD2 0.05 0.06 -0.04 -0.04 7.15 7.18 3d71A1 TYR 252 HE2 0.01 -0.02 -0.06 -0.04 6.85 6.75 3d71A1 GLN 253 H 0.31 0.69 0.45 -0.55 8.47 9.37 3d71A1 GLN 253 HA 0.17 0.38 1.16 -0.75 4.36 5.32 3d71A1 GLN 253 HB2 0.32 -0.03 -0.17 -0.04 2.15 2.23 3d71A1 GLN 253 HB3 0.14 -0.03 0.05 -0.04 2.02 2.14 3d71A1 GLN 253 HG2 0.11 0.03 -0.32 -0.04 2.40 2.17 3d71A1 GLN 253 HG3 0.27 0.01 -0.07 -0.04 2.39 2.56 3d71A1 GLN 253 HE21 0.21 -0.04 -0.13 -0.04 6.97 6.97 3d71A1 GLN 253 HE22 0.04 0.04 -0.18 -0.04 7.69 7.55 3d71A1 LEU 254 H 0.08 0.62 0.41 -0.55 8.37 8.93 3d71A1 LEU 254 HA -0.04 0.24 0.93 -0.75 4.35 4.73 3d71A1 LEU 254 HB2 0.09 0.01 -0.10 -0.04 1.64 1.59 3d71A1 LEU 254 HB3 0.01 -0.04 0.02 -0.04 1.64 1.59 3d71A1 LEU 254 HG 0.04 -0.00 -0.12 -0.04 1.64 1.52 3d71A1 LEU 254 HD13 -0.03 0.02 -0.22 -0.04 0.93 0.65 3d71A1 LEU 254 HD23 0.23 0.01 -0.14 -0.04 0.89 0.95 3d71A1 ILE 255 H -0.04 0.63 0.32 -0.55 8.25 8.61 3d71A1 ILE 255 HA -0.01 0.37 1.20 -0.75 4.18 4.98 3d71A1 ILE 255 HB -0.08 0.01 0.19 -0.04 1.89 1.98 3d71A1 ILE 255 HG12 -0.02 0.02 -0.06 -0.04 1.49 1.39 3d71A1 ILE 255 HG13 -0.01 -0.03 -0.28 -0.04 1.21 0.85 3d71A1 ILE 255 HG23 -0.14 -0.02 -0.17 -0.04 0.93 0.56 3d71A1 ILE 255 HD13 -0.22 -0.02 -0.10 -0.04 0.88 0.50 3d71A1 ILE 256 H 0.01 0.68 0.35 -0.55 8.25 8.73 3d71A1 ILE 256 HA 0.05 0.26 1.13 -0.75 4.18 4.87 3d71A1 ILE 256 HB -0.02 -0.04 0.07 -0.04 1.89 1.86 3d71A1 ILE 256 HG12 -0.01 0.04 -0.09 -0.04 1.49 1.39 3d71A1 ILE 256 HG13 -0.01 -0.07 -0.31 -0.04 1.21 0.78 3d71A1 ILE 256 HG23 0.00 0.08 -0.06 -0.04 0.93 0.91 3d71A1 ILE 256 HD13 -0.03 0.02 -0.15 -0.04 0.88 0.68 3d71A1 PRO 257 HA -0.45 0.05 0.73 -0.51 4.44 4.26 3d71A1 PRO 257 HB2 -0.92 -0.13 0.07 -0.04 2.28 1.25 3d71A1 PRO 257 HB3 -0.45 -0.00 0.13 -0.04 2.02 1.66 3d71A1 PRO 257 HG2 -0.40 0.03 0.10 -0.04 2.03 1.72 3d71A1 PRO 257 HG3 -0.15 0.07 0.13 -0.04 2.03 2.04 3d71A1 PRO 257 HD2 0.07 0.24 0.31 -0.04 3.68 4.25 3d71A1 PRO 257 HD3 0.13 0.11 0.21 -0.04 3.65 4.05 3d71A1 ILE 258 H -0.51 0.41 0.41 -0.55 8.25 8.01 3d71A1 ILE 258 HA -0.13 0.25 0.83 -0.75 4.18 4.38 3d71A1 ILE 258 HB -0.18 0.02 0.12 -0.04 1.89 1.80 3d71A1 ILE 258 HG12 -0.05 0.07 -0.10 -0.04 1.49 1.36 3d71A1 ILE 258 HG13 -0.12 -0.05 -0.16 -0.04 1.21 0.84 3d71A1 ILE 258 HG23 0.02 0.00 -0.05 -0.04 0.93 0.85 3d71A1 ILE 258 HD13 -0.01 -0.02 -0.17 -0.04 0.88 0.64 3d71A1 HIS 259 H -0.71 -0.12 0.13 -0.55 8.41 7.17 3d71A1 HIS 259 HA -0.02 0.33 0.83 -0.75 4.63 5.01 3d71A1 HIS 259 HB2 -0.02 -0.01 0.06 -0.04 3.26 3.26 3d71A1 HIS 259 HB3 -0.05 0.13 -0.16 -0.04 3.20 3.09 3d71A1 HIS 259 HD2 -0.08 0.04 -0.07 -0.04 6.97 6.81 3d71A1 HIS 259 HE1 -0.08 0.21 -0.27 -0.04 7.75 7.56 3d71A1 TYR 260 H -0.53 -0.02 0.11 -0.55 8.29 7.30 3d71A1 TYR 260 HA -0.03 -0.01 0.30 -0.75 4.56 4.07 3d71A1 TYR 260 HB2 0.02 0.27 -0.06 -0.04 3.06 3.25 3d71A1 TYR 260 HB3 0.01 -0.02 0.21 -0.04 2.98 3.15 3d71A1 TYR 260 HD2 -0.01 0.03 -0.15 -0.04 7.15 6.98 3d71A1 TYR 260 HE2 0.01 0.04 -0.04 -0.04 6.85 6.83 3d71A1 SER 261 H 0.64 -0.01 -0.48 -0.55 8.46 8.05 3d71A1 SER 261 HA 0.10 0.28 0.90 -0.75 4.49 5.01 3d71A1 SER 261 HB2 0.03 0.14 0.01 -0.04 3.95 4.09 3d71A1 SER 261 HB3 -0.13 -0.03 0.09 -0.04 3.93 3.83 3d71A1 PRO 262 HA 0.05 0.08 0.32 -0.51 4.44 4.39 3d71A1 PRO 262 HB2 0.02 0.01 0.00 -0.04 2.28 2.28 3d71A1 PRO 262 HB3 0.03 0.01 0.09 -0.04 2.02 2.12 3d71A1 PRO 262 HG2 0.04 0.03 0.07 -0.04 2.03 2.13 3d71A1 PRO 262 HG3 0.06 0.02 -0.00 -0.04 2.03 2.06 3d71A1 PRO 262 HD2 0.04 0.06 0.22 -0.04 3.68 3.96 3d71A1 PRO 262 HD3 0.08 0.54 0.30 -0.04 3.65 4.53 3d71A1 LYS 263 H -0.00 -0.04 -0.58 -0.55 8.42 7.24 3d71A1 LYS 263 HA -0.01 0.15 0.67 -0.75 4.32 4.37 3d71A1 LYS 263 HB2 -0.03 -0.05 0.04 -0.04 1.87 1.79 3d71A1 LYS 263 HB3 -0.03 0.01 -0.07 -0.04 1.79 1.66 3d71A1 LYS 263 HG2 -0.01 0.03 -0.04 -0.04 1.46 1.41 3d71A1 LYS 263 HG3 -0.01 -0.02 -0.04 -0.04 1.46 1.36 3d71A1 LYS 263 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.63 3d71A1 LYS 263 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.61 3d71A1 LYS 263 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.90 3d71A1 LYS 263 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.91 3d71A1 LYS 264 H -0.11 0.08 -0.05 -0.55 8.42 7.79 3d71A1 LYS 264 HA -0.07 0.09 0.64 -0.75 4.32 4.23 3d71A1 LYS 264 HB2 -0.23 -0.06 0.05 -0.04 1.87 1.59 3d71A1 LYS 264 HB3 -0.59 0.03 -0.02 -0.04 1.79 1.17 3d71A1 LYS 264 HG2 -0.10 -0.02 0.09 -0.04 1.46 1.38 3d71A1 LYS 264 HG3 -0.18 -0.01 0.02 -0.04 1.46 1.25 3d71A1 LYS 264 HD2 -0.17 0.01 -0.03 -0.04 1.69 1.46 3d71A1 LYS 264 HD3 -0.07 0.18 0.04 -0.04 1.68 1.79 3d71A1 LYS 264 HE2 -0.04 -0.01 0.02 -0.04 2.99 2.92 3d71A1 LYS 264 HE3 0.01 0.04 0.02 -0.04 2.99 3.01 3d71A1 GLN 265 H -0.02 0.07 0.12 -0.55 8.47 8.09 3d71A1 GLN 265 HA 0.04 0.05 0.45 -0.75 4.36 4.14 3d71A1 GLN 265 HB2 0.02 -0.01 0.13 -0.04 2.15 2.25 3d71A1 GLN 265 HB3 0.03 -0.03 0.11 -0.04 2.02 2.09 3d71A1 GLN 265 HG2 0.06 0.23 -0.17 -0.04 2.40 2.48 3d71A1 GLN 265 HG3 0.05 -0.07 0.08 -0.04 2.39 2.40 3d71A1 GLN 265 HE21 0.03 -0.04 0.02 -0.04 6.97 6.93 3d71A1 GLN 265 HE22 0.05 0.07 0.00 -0.04 7.69 7.77 3d71A1 GLU 266 H 0.07 0.07 0.16 -0.55 8.60 8.35 3d71A1 GLU 266 HA -0.06 0.02 0.38 -0.75 4.29 3.88 3d71A1 GLU 266 HB2 -0.22 -0.04 0.01 -0.04 2.09 1.79 3d71A1 GLU 266 HB3 -0.03 0.05 0.10 -0.04 1.99 2.06 3d71A1 GLU 266 HG2 0.07 0.00 0.12 -0.04 2.34 2.49 3d71A1 GLU 266 HG3 0.13 -0.00 -0.02 -0.04 2.34 2.41 3d71A1 GLU 267 H -0.58 0.12 0.22 -0.55 8.60 7.82 3d71A1 GLU 267 HA 0.05 0.11 0.62 -0.75 4.29 4.32 3d71A1 GLU 267 HB2 0.01 0.03 0.02 -0.04 2.09 2.11 3d71A1 GLU 267 HB3 0.05 0.14 0.01 -0.04 1.99 2.14 3d71A1 GLU 267 HG2 0.14 0.08 -0.05 -0.04 2.34 2.46 3d71A1 GLU 267 HG3 -0.09 -0.13 0.06 -0.04 2.34 2.14 3d71A1 TYR 268 H 0.29 0.20 0.19 -0.55 8.29 8.42 3d71A1 TYR 268 HA -0.11 0.22 1.14 -0.75 4.56 5.05 3d71A1 TYR 268 HB2 -0.04 -0.08 -0.03 -0.04 3.06 2.86 3d71A1 TYR 268 HB3 -0.12 0.11 -0.09 -0.04 2.98 2.84 3d71A1 TYR 268 HD2 -0.10 0.04 -0.16 -0.04 7.15 6.89 3d71A1 TYR 268 HE2 -0.15 0.05 -0.11 -0.04 6.85 6.59 3d71A1 ARG 269 H 0.02 1.00 0.41 -0.55 8.46 9.35 3d71A1 ARG 269 HA -0.02 0.13 0.98 -0.75 4.34 4.68 3d71A1 ARG 269 HB2 -0.03 0.02 0.03 -0.04 1.90 1.87 3d71A1 ARG 269 HB3 -0.03 0.05 0.19 -0.04 1.80 1.97 3d71A1 ARG 269 HG2 -0.07 0.03 -0.06 -0.04 1.67 1.53 3d71A1 ARG 269 HG3 -0.09 -0.04 -0.41 -0.04 1.67 1.09 3d71A1 ARG 269 HD2 -0.16 0.02 0.00 -0.04 3.22 3.04 3d71A1 ARG 269 HD3 -0.08 0.01 0.00 -0.04 3.22 3.11 3d71A1 VAL 270 H -0.28 0.86 0.47 -0.55 8.24 8.74 3d71A1 VAL 270 HA -0.08 0.29 1.20 -0.75 4.13 4.78 3d71A1 VAL 270 HB -1.24 -0.02 0.02 -0.04 2.12 0.84 3d71A1 VAL 270 HG13 0.10 0.00 -0.16 -0.04 0.97 0.87 3d71A1 VAL 270 HG23 0.13 -0.03 -0.15 -0.04 0.95 0.86 3d71A1 GLU 271 H -0.03 0.59 0.38 -0.55 8.60 9.00 3d71A1 GLU 271 HA -0.07 0.22 1.07 -0.75 4.29 4.75 3d71A1 GLU 271 HB2 -0.03 0.02 0.13 -0.04 2.09 2.16 3d71A1 GLU 271 HB3 -0.02 0.01 -0.03 -0.04 1.99 1.91 3d71A1 GLU 271 HG2 -0.20 0.02 -0.01 -0.04 2.34 2.11 3d71A1 GLU 271 HG3 -0.16 -0.00 -0.23 -0.04 2.34 1.90 3d71A1 MET 272 H 0.08 0.68 0.38 -0.55 8.47 9.07 3d71A1 MET 272 HA 0.14 0.45 1.17 -0.75 4.52 5.52 3d71A1 MET 272 HB2 0.18 0.00 0.07 -0.04 2.15 2.37 3d71A1 MET 272 HB3 0.15 -0.01 -0.03 -0.04 2.03 2.10 3d71A1 MET 272 HG2 0.23 0.08 -0.01 -0.04 2.63 2.88 3d71A1 MET 272 HG3 0.23 -0.09 -0.21 -0.04 2.56 2.45 3d71A1 MET 272 HE3 0.00 0.00 -0.10 -0.04 2.10 1.96 3d71A1 LYS 273 H 0.15 0.51 0.37 -0.55 8.42 8.89 3d71A1 LYS 273 HA 0.14 0.39 0.82 -0.75 4.32 4.91 3d71A1 LYS 273 HB2 0.16 -0.00 -0.15 -0.04 1.87 1.84 3d71A1 LYS 273 HB3 0.07 -0.00 -0.31 -0.04 1.79 1.51 3d71A1 LYS 273 HG2 0.05 -0.02 -0.07 -0.04 1.46 1.38 3d71A1 LYS 273 HG3 0.14 -0.02 -0.36 -0.04 1.46 1.18 3d71A1 LYS 273 HD2 -0.46 0.00 -0.19 -0.04 1.69 1.00 3d71A1 LYS 273 HD3 -0.18 -0.01 -0.19 -0.04 1.68 1.26 3d71A1 LYS 273 HE2 -0.44 -0.04 -0.15 -0.04 2.99 2.32 3d71A1 LYS 273 HE3 -1.37 0.01 -0.19 -0.04 2.99 1.41 3d71A1 ILE 274 H 0.18 0.57 0.31 -0.55 8.25 8.77 3d71A1 ILE 274 HA 0.20 0.23 0.92 -0.75 4.18 4.77 3d71A1 ILE 274 HB 0.04 -0.06 -0.05 -0.04 1.89 1.78 3d71A1 ILE 274 HG12 -0.19 0.04 -0.17 -0.04 1.49 1.13 3d71A1 ILE 274 HG13 -0.08 0.16 -0.04 -0.04 1.21 1.21 3d71A1 ILE 274 HG23 -0.03 0.01 0.01 -0.04 0.93 0.88 3d71A1 ILE 274 HD13 -0.42 -0.04 -0.03 -0.04 0.88 0.35 3d71A1 ARG 275 H 0.02 0.17 0.08 -0.55 8.46 8.18 3d71A1 ARG 275 HA -0.69 0.23 0.73 -0.75 4.34 3.85 3d71A1 ARG 275 HB2 -0.75 -0.01 -0.03 -0.04 1.90 1.07 3d71A1 ARG 275 HB3 -0.21 -0.07 -0.08 -0.04 1.80 1.39 3d71A1 ARG 275 HG2 -0.31 0.05 -0.15 -0.04 1.67 1.22 3d71A1 ARG 275 HG3 -0.81 0.07 -0.07 -0.04 1.67 0.82 3d71A1 ARG 275 HD2 -0.21 0.01 -0.21 -0.04 3.22 2.78 3d71A1 ARG 275 HD3 -0.13 0.03 -0.10 -0.04 3.22 2.98 3d71A1 ILE 276 H -0.23 0.61 0.34 -0.55 8.25 8.43 3d71A1 ILE 276 HA -0.12 0.26 1.11 -0.75 4.18 4.67 3d71A1 ILE 276 HB -0.06 0.07 -0.04 -0.04 1.89 1.82 3d71A1 ILE 276 HG12 -0.05 0.00 -0.17 -0.04 1.49 1.23 3d71A1 ILE 276 HG13 -0.04 -0.12 -0.29 -0.04 1.21 0.71 3d71A1 ILE 276 HG23 -0.07 0.00 -0.31 -0.04 0.93 0.52 3d71A1 ILE 276 HD13 0.04 0.02 -0.18 -0.04 0.88 0.72 3d71A1 LEU 277 H -0.07 0.50 0.18 -0.55 8.37 8.43 3d71A1 LEU 277 HA -0.06 0.04 0.65 -0.75 4.35 4.23 3d71A1 ASP 278 H -0.04 0.28 -0.09 -0.55 8.40 7.99 3d71A1 ASP 278 HA -0.01 0.03 0.13 -0.75 4.63 4.03 3d71A1 ASP 278 HB2 -0.01 0.18 0.01 -0.04 2.71 2.85 3d71A1 ASP 278 HB3 -0.01 -0.00 0.04 -0.04 2.70 2.69