============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. HIS 8 0.900 -17.811 27.987 28.797 -99.200 -91.000 PHE 9 1.000 -16.828 33.215 31.586 -99.200 -91.000 HIS 23 0.900 -13.788 24.191 16.659 -99.200 -91.000 TRP 32 1.040 -12.770 29.110 21.534 -99.200 -91.000 TRP6 32 1.020 -11.617 30.977 20.670 -99.200 -91.000 HIS 38 0.900 -5.639 34.747 31.138 -99.200 -91.000 HIS 54 0.900 -13.777 20.159 13.280 -99.200 -91.000 HIS 71 0.900 -26.983 28.462 24.154 -99.200 -91.000 TYR 83 0.840 -7.297 29.561 15.116 -99.200 -91.000 HIS 91 0.900 -20.095 32.373 2.965 -99.200 -91.000 PHE 98 1.000 -23.772 34.919 11.734 -99.200 -91.000 HIS 112 0.900 -7.065 34.232 2.499 -99.200 -91.000 PHE 113 1.000 -9.791 39.988 5.345 -99.200 -91.000 TRP 125 1.040 -10.923 21.322 -5.673 -99.200 -91.000 TRP6 125 1.020 -12.280 20.994 -3.767 -99.200 -91.000 HIS 127 0.900 -3.014 23.678 0.859 -99.200 -91.000 TRP 131 1.040 -2.863 20.188 3.734 -99.200 -91.000 TRP6 131 1.020 -1.303 19.246 5.216 -99.200 -91.000 PHE 135 1.000 -5.799 16.276 8.395 -99.200 -91.000 HIS 142 0.900 2.715 8.476 10.981 -99.200 -91.000 TRP 147 1.040 -3.021 21.480 10.329 -99.200 -91.000 TRP6 147 1.020 -4.212 21.753 8.321 -99.200 -91.000 TYR 148 0.840 -1.011 21.585 14.603 -99.200 -91.000 PHE 153 1.000 -0.596 25.964 12.677 -99.200 -91.000 HIS 158 0.900 10.082 18.613 19.436 -99.200 -91.000 HIS 178 0.900 -16.083 13.369 4.361 -99.200 -91.000 TYR 189 0.840 -11.380 39.852 -1.546 -99.200 -91.000 HIS 202 0.900 -9.689 44.908 16.755 -99.200 -91.000 TYR 203 0.840 -7.762 39.380 10.343 -99.200 -91.000 PHE 212 1.000 -4.037 33.744 7.527 -99.200 -91.000 TYR 223 0.840 -3.666 45.892 11.677 -99.200 -91.000 HIS 231 0.900 -3.708 31.436 11.372 -99.200 -91.000 HIS 234 0.900 -7.437 30.235 19.869 -99.200 -91.000 HIS 235 0.900 -4.652 26.737 20.932 -99.200 -91.000 PHE 241 1.000 -8.621 36.026 20.852 -99.200 -91.000 HIS 249 0.900 -14.159 46.649 29.772 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r3dA1 SER 0 HA 0.01 -0.10 0.19 -0.75 4.49 3.84 1r3dA1 SER 0 HB2 0.01 -0.05 0.02 -0.04 3.95 3.89 1r3dA1 SER 0 HB3 0.02 -0.02 -0.04 -0.04 3.93 3.85 1r3dA1 LEU 1 H 0.02 0.12 0.08 -0.55 8.37 8.04 1r3dA1 LEU 1 HA 0.03 0.15 0.81 -0.75 4.35 4.59 1r3dA1 LEU 1 HB2 0.03 -0.02 -0.05 -0.04 1.64 1.56 1r3dA1 LEU 1 HB3 0.05 0.02 0.05 -0.04 1.64 1.73 1r3dA1 LEU 1 HG 0.01 -0.06 -0.25 -0.04 1.64 1.30 1r3dA1 LEU 1 HD13 -0.00 -0.00 -0.05 -0.04 0.93 0.84 1r3dA1 LEU 1 HD23 0.02 0.06 -0.22 -0.04 0.89 0.71 1r3dA1 LEU 2 H 0.05 0.10 0.05 -0.55 8.37 8.02 1r3dA1 LEU 2 HA 0.05 0.05 0.68 -0.75 4.35 4.37 1r3dA1 LEU 2 HB2 0.05 -0.04 0.05 -0.04 1.64 1.66 1r3dA1 LEU 2 HB3 0.06 0.18 0.16 -0.04 1.64 2.00 1r3dA1 LEU 2 HG 0.05 -0.03 0.01 -0.04 1.64 1.62 1r3dA1 LEU 2 HD13 0.04 0.03 -0.00 -0.04 0.93 0.95 1r3dA1 LEU 2 HD23 0.05 0.02 -0.00 -0.04 0.89 0.92 1r3dA1 SER 3 H 0.05 0.10 0.16 -0.55 8.46 8.22 1r3dA1 SER 3 HA 0.04 0.10 0.49 -0.75 4.49 4.37 1r3dA1 SER 3 HB2 0.06 -0.12 0.11 -0.04 3.95 3.97 1r3dA1 SER 3 HB3 0.04 -0.01 0.06 -0.04 3.93 3.98 1r3dA1 ASN 4 H 0.03 0.27 0.24 -0.55 8.53 8.53 1r3dA1 ASN 4 HA 0.03 0.25 0.91 -0.75 4.76 5.19 1r3dA1 ASN 4 HB2 -0.02 0.04 0.00 -0.04 2.88 2.86 1r3dA1 ASN 4 HB3 0.05 0.09 -0.36 -0.04 2.79 2.54 1r3dA1 ASN 4 HD21 0.08 -0.08 -0.04 -0.04 7.03 6.96 1r3dA1 ASN 4 HD22 0.08 0.58 -0.02 -0.04 7.74 8.34 1r3dA1 GLN 5 H -0.05 0.64 0.30 -0.55 8.47 8.81 1r3dA1 GLN 5 HA -0.09 0.11 0.65 -0.75 4.36 4.27 1r3dA1 GLN 5 HB2 -0.05 0.02 -0.11 -0.04 2.15 1.96 1r3dA1 GLN 5 HB3 -0.04 -0.10 0.01 -0.04 2.02 1.84 1r3dA1 GLN 5 HG2 -0.76 0.10 -0.27 -0.04 2.40 1.43 1r3dA1 GLN 5 HG3 -0.22 0.03 0.10 -0.04 2.39 2.26 1r3dA1 GLN 5 HE21 -0.03 -0.05 -0.03 -0.04 6.97 6.81 1r3dA1 GLN 5 HE22 -0.20 0.10 -0.01 -0.04 7.69 7.53 1r3dA1 LEU 6 H -0.17 0.15 0.17 -0.55 8.37 7.98 1r3dA1 LEU 6 HA -0.21 0.28 1.03 -0.75 4.35 4.70 1r3dA1 LEU 6 HB2 -0.06 0.01 0.10 -0.04 1.64 1.64 1r3dA1 LEU 6 HB3 -0.06 -0.07 0.13 -0.04 1.64 1.61 1r3dA1 LEU 6 HG -0.06 0.03 -0.08 -0.04 1.64 1.49 1r3dA1 LEU 6 HD13 -0.09 0.06 0.06 -0.04 0.93 0.92 1r3dA1 LEU 6 HD23 0.06 0.01 -0.00 -0.04 0.89 0.92 1r3dA1 HIS 7 H -0.13 0.83 0.46 -0.55 8.41 9.03 1r3dA1 HIS 7 HA -0.20 0.13 0.97 -0.75 4.63 4.78 1r3dA1 HIS 7 HB2 -0.91 -0.02 0.06 -0.04 3.26 2.35 1r3dA1 HIS 7 HB3 -0.97 -0.00 0.03 -0.04 3.20 2.21 1r3dA1 HIS 7 HD2 -0.24 0.13 -0.24 -0.04 6.97 6.57 1r3dA1 HIS 7 HE1 -0.05 -0.05 -0.12 -0.04 7.75 7.48 1r3dA1 PHE 8 H 0.08 0.11 0.12 -0.55 8.34 8.10 1r3dA1 PHE 8 HA 0.04 -0.03 0.43 -0.75 4.62 4.31 1r3dA1 PHE 8 HB2 0.03 0.23 0.29 -0.04 3.15 3.65 1r3dA1 PHE 8 HB3 0.02 0.07 0.03 -0.04 3.06 3.14 1r3dA1 PHE 8 HD2 0.03 0.05 -0.18 -0.04 7.28 7.13 1r3dA1 PHE 8 HE2 -0.00 -0.02 -0.17 -0.04 7.38 7.14 1r3dA1 PHE 8 HZ -0.03 0.00 -0.05 -0.04 7.32 7.20 1r3dA1 ALA 9 H 0.13 0.53 0.15 -0.55 8.40 8.66 1r3dA1 ALA 9 HA 0.07 0.01 0.68 -0.75 4.34 4.35 1r3dA1 ALA 9 HB3 0.08 0.05 -0.16 -0.04 1.41 1.35 1r3dA1 LYS 10 H 0.04 0.06 0.09 -0.55 8.42 8.06 1r3dA1 LYS 10 HA 0.03 0.12 0.61 -0.75 4.32 4.33 1r3dA1 LYS 10 HB2 0.02 -0.06 0.10 -0.04 1.87 1.89 1r3dA1 LYS 10 HB3 0.02 -0.07 0.07 -0.04 1.79 1.78 1r3dA1 LYS 10 HG2 0.02 0.24 -0.34 -0.04 1.46 1.34 1r3dA1 LYS 10 HG3 0.02 0.03 0.02 -0.04 1.46 1.49 1r3dA1 LYS 10 HD2 0.01 -0.06 -0.01 -0.04 1.69 1.59 1r3dA1 LYS 10 HD3 0.01 -0.06 -0.07 -0.04 1.68 1.52 1r3dA1 LYS 10 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 1r3dA1 LYS 10 HE3 0.01 0.09 -0.01 -0.04 2.99 3.04 1r3dA1 PRO 11 HA 0.03 0.25 0.60 -0.51 4.44 4.80 1r3dA1 PRO 11 HB2 0.03 -0.04 0.04 -0.04 2.28 2.26 1r3dA1 PRO 11 HB3 0.02 0.02 0.06 -0.04 2.02 2.08 1r3dA1 PRO 11 HG2 0.06 0.34 0.20 -0.04 2.03 2.58 1r3dA1 PRO 11 HG3 0.02 -0.03 0.09 -0.04 2.03 2.08 1r3dA1 PRO 11 HD2 0.04 0.03 0.28 -0.04 3.68 3.98 1r3dA1 PRO 11 HD3 0.04 0.20 0.34 -0.04 3.65 4.19 1r3dA1 THR 12 H 0.02 0.61 0.30 -0.55 8.28 8.66 1r3dA1 THR 12 HA 0.01 0.14 0.66 -0.75 4.39 4.45 1r3dA1 THR 12 HB 0.01 -0.12 0.14 -0.04 4.32 4.31 1r3dA1 THR 12 HG23 0.02 0.08 -0.31 -0.04 1.22 0.96 1r3dA1 ALA 13 H 0.01 0.10 0.07 -0.55 8.40 8.03 1r3dA1 ALA 13 HA 0.01 0.33 0.47 -0.75 4.34 4.39 1r3dA1 ALA 13 HB3 0.01 -0.02 0.09 -0.04 1.41 1.44 1r3dA1 ARG 14 H 0.01 -0.05 -0.35 -0.55 8.46 7.52 1r3dA1 ARG 14 HA 0.01 0.18 0.66 -0.75 4.34 4.43 1r3dA1 ARG 14 HB2 0.01 -0.01 -0.03 -0.04 1.90 1.83 1r3dA1 ARG 14 HB3 0.01 0.02 0.07 -0.04 1.80 1.85 1r3dA1 ARG 14 HG2 0.01 -0.11 -0.11 -0.04 1.67 1.42 1r3dA1 ARG 14 HG3 0.01 -0.02 -0.02 -0.04 1.67 1.60 1r3dA1 ARG 14 HD2 0.00 -0.03 -0.03 -0.04 3.22 3.12 1r3dA1 ARG 14 HD3 0.00 -0.00 0.01 -0.04 3.22 3.18 1r3dA1 THR 15 H 0.01 0.22 -0.39 -0.55 8.28 7.57 1r3dA1 THR 15 HA 0.02 0.26 0.68 -0.75 4.39 4.59 1r3dA1 THR 15 HB 0.02 -0.08 0.12 -0.04 4.32 4.35 1r3dA1 THR 15 HG23 0.04 0.00 -0.34 -0.04 1.22 0.89 1r3dA1 PRO 16 HA 0.00 0.21 0.48 -0.51 4.44 4.62 1r3dA1 PRO 16 HB2 -0.01 -0.04 -0.10 -0.04 2.28 2.09 1r3dA1 PRO 16 HB3 -0.01 0.04 -0.05 -0.04 2.02 1.96 1r3dA1 PRO 16 HG2 -0.00 0.06 0.01 -0.04 2.03 2.06 1r3dA1 PRO 16 HG3 0.00 0.05 -0.05 -0.04 2.03 1.99 1r3dA1 PRO 16 HD2 0.01 0.21 0.19 -0.04 3.68 4.06 1r3dA1 PRO 16 HD3 0.01 0.20 -0.06 -0.04 3.65 3.76 1r3dA1 LEU 17 H -0.01 0.59 0.32 -0.55 8.37 8.71 1r3dA1 LEU 17 HA -0.01 0.17 0.96 -0.75 4.35 4.71 1r3dA1 LEU 17 HB2 -0.01 0.03 0.04 -0.04 1.64 1.66 1r3dA1 LEU 17 HB3 -0.03 -0.02 0.12 -0.04 1.64 1.67 1r3dA1 LEU 17 HG -0.08 -0.05 -0.53 -0.04 1.64 0.94 1r3dA1 LEU 17 HD13 -0.06 -0.00 -0.25 -0.04 0.93 0.57 1r3dA1 LEU 17 HD23 -0.04 -0.00 -0.15 -0.04 0.89 0.66 1r3dA1 VAL 18 H -0.04 0.77 0.29 -0.55 8.24 8.71 1r3dA1 VAL 18 HA -0.10 0.18 0.84 -0.75 4.13 4.30 1r3dA1 VAL 18 HB -0.07 -0.03 0.23 -0.04 2.12 2.21 1r3dA1 VAL 18 HG13 -0.16 -0.04 -0.23 -0.04 0.97 0.51 1r3dA1 VAL 18 HG23 -0.04 0.03 -0.11 -0.04 0.95 0.79 1r3dA1 VAL 19 H -0.15 0.81 0.39 -0.55 8.24 8.74 1r3dA1 VAL 19 HA -0.18 0.14 0.85 -0.75 4.13 4.19 1r3dA1 VAL 19 HB -0.17 -0.08 0.20 -0.04 2.12 2.03 1r3dA1 VAL 19 HG13 -0.13 -0.01 -0.16 -0.04 0.97 0.63 1r3dA1 VAL 19 HG23 -0.12 0.03 -0.11 -0.04 0.95 0.71 1r3dA1 LEU 20 H -0.31 0.77 0.41 -0.55 8.37 8.69 1r3dA1 LEU 20 HA -0.66 0.22 0.94 -0.75 4.35 4.09 1r3dA1 LEU 20 HB2 -0.85 -0.02 0.16 -0.04 1.64 0.88 1r3dA1 LEU 20 HB3 -2.83 -0.12 -0.09 -0.04 1.64 -1.43 1r3dA1 LEU 20 HG -0.52 0.06 -0.42 -0.04 1.64 0.72 1r3dA1 LEU 20 HD13 -0.48 -0.01 -0.13 -0.04 0.93 0.27 1r3dA1 LEU 20 HD23 -0.94 0.00 -0.15 -0.04 0.89 -0.24 1r3dA1 VAL 21 H -0.15 0.59 0.29 -0.55 8.24 8.42 1r3dA1 VAL 21 HA 0.06 0.10 0.77 -0.75 4.13 4.31 1r3dA1 VAL 21 HB 0.02 -0.08 0.21 -0.04 2.12 2.22 1r3dA1 VAL 21 HG13 -0.07 0.05 -0.07 -0.04 0.97 0.84 1r3dA1 VAL 21 HG23 -0.07 0.05 -0.21 -0.04 0.95 0.68 1r3dA1 HIS 22 H 0.26 0.18 0.11 -0.55 8.41 8.42 1r3dA1 HIS 22 HA 0.22 0.03 0.46 -0.75 4.63 4.59 1r3dA1 HIS 22 HB2 -0.08 -0.11 0.12 -0.04 3.26 3.15 1r3dA1 HIS 22 HB3 0.12 0.08 -0.06 -0.04 3.20 3.29 1r3dA1 HIS 22 HD2 0.12 0.31 0.02 -0.04 6.97 7.37 1r3dA1 HIS 22 HE1 -0.59 0.10 -0.19 -0.04 7.75 7.03 1r3dA1 GLY 23 H 0.38 0.06 0.13 -0.55 8.43 8.45 1r3dA1 GLY 23 HA2 -0.01 0.10 0.89 -0.51 4.01 4.47 1r3dA1 GLY 23 HA3 0.12 -0.01 0.35 -0.51 4.01 3.96 1r3dA1 LEU 24 H 0.06 0.01 0.20 -0.55 8.37 8.09 1r3dA1 LEU 24 HA 0.02 0.11 0.37 -0.75 4.35 4.09 1r3dA1 LEU 24 HB2 0.05 -0.01 0.19 -0.04 1.64 1.83 1r3dA1 LEU 24 HB3 0.09 -0.05 0.12 -0.04 1.64 1.76 1r3dA1 LEU 24 HG -0.24 0.00 -0.05 -0.04 1.64 1.31 1r3dA1 LEU 24 HD13 0.04 0.06 0.08 -0.04 0.93 1.07 1r3dA1 LEU 24 HD23 -0.31 0.00 -0.01 -0.04 0.89 0.53 1r3dA1 LEU 25 H 0.53 0.21 0.19 -0.55 8.37 8.75 1r3dA1 LEU 25 HA -0.03 0.05 0.40 -0.75 4.35 4.02 1r3dA1 LEU 25 HB2 -0.01 0.18 0.27 -0.04 1.64 2.03 1r3dA1 LEU 25 HB3 -0.09 -0.01 0.16 -0.04 1.64 1.66 1r3dA1 LEU 25 HG -0.61 -0.09 -0.32 -0.04 1.64 0.57 1r3dA1 LEU 25 HD13 -0.89 -0.00 -0.07 -0.04 0.93 -0.08 1r3dA1 LEU 25 HD23 -0.65 0.02 0.01 -0.04 0.89 0.23 1r3dA1 GLY 26 H 0.17 0.41 -0.43 -0.55 8.43 8.03 1r3dA1 GLY 26 HA2 -0.03 0.13 0.53 -0.51 4.01 4.12 1r3dA1 GLY 26 HA3 -0.03 -0.08 0.31 -0.51 4.01 3.70 1r3dA1 SER 27 H -0.34 0.26 0.25 -0.55 8.46 8.08 1r3dA1 SER 27 HA -0.98 0.16 0.44 -0.75 4.49 3.35 1r3dA1 SER 27 HB2 -0.10 -0.04 0.16 -0.04 3.95 3.93 1r3dA1 SER 27 HB3 -0.15 0.20 -0.12 -0.04 3.93 3.82 1r3dA1 GLY 28 H 0.03 0.23 0.05 -0.55 8.43 8.19 1r3dA1 GLY 28 HA2 0.39 0.12 0.40 -0.51 4.01 4.41 1r3dA1 GLY 28 HA3 0.17 0.12 0.20 -0.51 4.01 3.99 1r3dA1 ALA 29 H -0.00 0.05 -0.36 -0.55 8.40 7.53 1r3dA1 ALA 29 HA 0.05 0.13 0.39 -0.75 4.34 4.16 1r3dA1 ALA 29 HB3 -0.01 0.02 0.01 -0.04 1.41 1.39 1r3dA1 ASP 30 H -0.13 0.45 -0.31 -0.55 8.40 7.86 1r3dA1 ASP 30 HA -0.04 0.07 0.37 -0.75 4.63 4.28 1r3dA1 ASP 30 HB2 -0.60 0.12 0.09 -0.04 2.71 2.28 1r3dA1 ASP 30 HB3 -0.52 -0.04 0.01 -0.04 2.70 2.11 1r3dA1 TRP 31 H -0.00 0.42 -0.47 -0.55 7.97 7.37 1r3dA1 TRP 31 HA -0.17 0.08 0.55 -0.75 4.62 4.32 1r3dA1 TRP 31 HB2 -0.14 0.18 0.03 -0.04 3.23 3.26 1r3dA1 TRP 31 HB3 -0.15 -0.04 0.06 -0.04 3.23 3.06 1r3dA1 TRP 31 HD1 -0.07 0.06 0.06 -0.04 7.22 7.23 1r3dA1 TRP 31 HE1 -0.05 -0.09 -0.42 -0.04 10.20 9.60 1r3dA1 TRP 31 HE3 -0.29 -0.02 -0.06 -0.04 7.59 7.18 1r3dA1 TRP 31 HZ2 -0.15 0.15 -0.37 -0.04 7.44 7.03 1r3dA1 TRP 31 HZ3 -0.79 -0.02 -0.13 -0.04 7.13 6.15 1r3dA1 TRP 31 HH2 -0.29 -0.03 -0.22 -0.04 7.19 6.62 1r3dA1 GLN 32 H 0.05 0.45 -0.31 -0.55 8.47 8.12 1r3dA1 GLN 32 HA 0.04 0.02 0.20 -0.75 4.36 3.87 1r3dA1 GLN 32 HB2 0.04 0.06 0.12 -0.04 2.15 2.32 1r3dA1 GLN 32 HB3 0.03 0.04 0.03 -0.04 2.02 2.08 1r3dA1 GLN 32 HG2 0.03 0.00 -0.02 -0.04 2.40 2.37 1r3dA1 GLN 32 HG3 0.04 -0.02 -0.12 -0.04 2.39 2.25 1r3dA1 GLN 32 HE21 0.06 0.04 -0.06 -0.04 6.97 6.97 1r3dA1 GLN 32 HE22 0.05 -0.02 -0.02 -0.04 7.69 7.66 1r3dA1 PRO 33 HA 0.08 0.06 0.52 -0.51 4.44 4.59 1r3dA1 PRO 33 HB2 0.11 0.11 0.09 -0.04 2.28 2.56 1r3dA1 PRO 33 HB3 0.10 0.02 0.09 -0.04 2.02 2.18 1r3dA1 PRO 33 HG2 0.08 0.08 0.08 -0.04 2.03 2.22 1r3dA1 PRO 33 HG3 0.04 0.01 0.04 -0.04 2.03 2.08 1r3dA1 PRO 33 HD2 0.06 0.25 -0.16 -0.04 3.68 3.79 1r3dA1 PRO 33 HD3 0.04 0.08 0.04 -0.04 3.65 3.77 1r3dA1 VAL 34 H 0.17 0.21 -0.16 -0.55 8.24 7.92 1r3dA1 VAL 34 HA 0.27 0.06 0.48 -0.75 4.13 4.19 1r3dA1 VAL 34 HB 0.36 0.10 0.10 -0.04 2.12 2.64 1r3dA1 VAL 34 HG13 0.31 0.00 -0.19 -0.04 0.97 1.05 1r3dA1 VAL 34 HG23 0.22 0.03 0.06 -0.04 0.95 1.21 1r3dA1 LEU 35 H 0.15 0.58 -0.12 -0.55 8.37 8.43 1r3dA1 LEU 35 HA 0.24 0.04 0.31 -0.75 4.35 4.19 1r3dA1 LEU 35 HB2 0.03 0.07 0.06 -0.04 1.64 1.76 1r3dA1 LEU 35 HB3 0.07 -0.01 -0.06 -0.04 1.64 1.59 1r3dA1 LEU 35 HG -0.01 0.07 -0.07 -0.04 1.64 1.59 1r3dA1 LEU 35 HD13 -0.58 -0.03 -0.18 -0.04 0.93 0.10 1r3dA1 LEU 35 HD23 -0.28 0.00 -0.11 -0.04 0.89 0.46 1r3dA1 SER 36 H 0.09 0.51 -0.24 -0.55 8.46 8.27 1r3dA1 SER 36 HA 0.03 0.01 0.40 -0.75 4.49 4.18 1r3dA1 SER 36 HB2 -0.05 0.21 0.17 -0.04 3.95 4.24 1r3dA1 SER 36 HB3 -0.20 -0.06 -0.06 -0.04 3.93 3.57 1r3dA1 HIS 37 H 0.13 0.33 -0.29 -0.55 8.41 8.05 1r3dA1 HIS 37 HA 0.02 0.07 0.69 -0.75 4.63 4.65 1r3dA1 HIS 37 HB2 0.07 0.12 0.09 -0.04 3.26 3.51 1r3dA1 HIS 37 HB3 0.04 -0.04 0.00 -0.04 3.20 3.16 1r3dA1 HIS 37 HD2 0.02 0.03 0.01 -0.04 6.97 6.98 1r3dA1 HIS 37 HE1 0.04 -0.04 -0.06 -0.04 7.75 7.65 1r3dA1 LEU 38 H 0.15 0.48 -0.04 -0.55 8.37 8.41 1r3dA1 LEU 38 HA 0.01 0.07 0.49 -0.75 4.35 4.16 1r3dA1 LEU 38 HB2 0.21 0.00 0.05 -0.04 1.64 1.86 1r3dA1 LEU 38 HB3 0.16 0.05 -0.16 -0.04 1.64 1.65 1r3dA1 LEU 38 HG 0.10 -0.08 -0.05 -0.04 1.64 1.57 1r3dA1 LEU 38 HD13 0.10 -0.01 -0.15 -0.04 0.93 0.83 1r3dA1 LEU 38 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.78 1r3dA1 ALA 39 H -0.10 0.31 -0.43 -0.55 8.40 7.63 1r3dA1 ALA 39 HA -1.36 0.06 0.28 -0.75 4.34 2.56 1r3dA1 ALA 39 HB3 -0.15 0.01 0.04 -0.04 1.41 1.27 1r3dA1 ARG 40 H -0.13 0.19 -0.54 -0.55 8.46 7.43 1r3dA1 ARG 40 HA -0.09 0.02 0.37 -0.75 4.34 3.88 1r3dA1 ARG 40 HB2 -0.03 0.12 -0.01 -0.04 1.90 1.94 1r3dA1 ARG 40 HB3 -0.02 -0.06 0.05 -0.04 1.80 1.72 1r3dA1 ARG 40 HG2 -0.01 -0.06 0.01 -0.04 1.67 1.57 1r3dA1 ARG 40 HG3 -0.04 -0.04 -0.02 -0.04 1.67 1.52 1r3dA1 ARG 40 HD2 -0.08 -0.12 -0.07 -0.04 3.22 2.92 1r3dA1 ARG 40 HD3 -0.01 0.38 0.04 -0.04 3.22 3.58 1r3dA1 THR 41 H -0.17 0.62 -0.35 -0.55 8.28 7.84 1r3dA1 THR 41 HA -0.01 0.03 0.58 -0.75 4.39 4.23 1r3dA1 THR 41 HB -0.08 0.11 0.01 -0.04 4.32 4.31 1r3dA1 THR 41 HG23 -0.06 0.02 -0.15 -0.04 1.22 0.99 1r3dA1 GLN 42 H 0.00 0.09 0.10 -0.55 8.47 8.12 1r3dA1 GLN 42 HA -0.03 0.05 0.50 -0.75 4.36 4.13 1r3dA1 GLN 42 HB2 -0.00 -0.05 0.12 -0.04 2.15 2.18 1r3dA1 GLN 42 HB3 0.02 0.01 0.19 -0.04 2.02 2.20 1r3dA1 GLN 42 HG2 0.02 0.06 -0.16 -0.04 2.40 2.27 1r3dA1 GLN 42 HG3 0.01 -0.01 -0.05 -0.04 2.39 2.30 1r3dA1 GLN 42 HE21 0.01 -0.12 -0.04 -0.04 6.97 6.77 1r3dA1 GLN 42 HE22 0.01 0.36 -0.05 -0.04 7.69 7.97 1r3dA1 CYS 43 H 0.02 0.41 0.31 -0.55 8.50 8.69 1r3dA1 CYS 43 HA 0.04 0.06 0.32 -0.75 4.58 4.25 1r3dA1 CYS 43 HB2 0.05 0.12 0.09 -0.04 2.97 3.19 1r3dA1 CYS 43 HB3 0.02 0.06 -0.14 -0.04 2.97 2.87 1r3dA1 ALA 44 H 0.06 0.77 0.25 -0.55 8.40 8.94 1r3dA1 ALA 44 HA 0.17 0.18 0.84 -0.75 4.34 4.77 1r3dA1 ALA 44 HB3 0.03 -0.01 0.00 -0.04 1.41 1.40 1r3dA1 ALA 45 H -0.10 0.43 0.34 -0.55 8.40 8.52 1r3dA1 ALA 45 HA -0.09 0.28 0.86 -0.75 4.34 4.63 1r3dA1 ALA 45 HB3 -0.25 -0.02 -0.00 -0.04 1.41 1.09 1r3dA1 LEU 46 H -0.15 0.75 0.34 -0.55 8.37 8.76 1r3dA1 LEU 46 HA -0.12 0.28 1.13 -0.75 4.35 4.88 1r3dA1 LEU 46 HB2 -0.24 0.03 -0.08 -0.04 1.64 1.31 1r3dA1 LEU 46 HB3 -0.17 -0.06 0.10 -0.04 1.64 1.46 1r3dA1 LEU 46 HG -0.17 -0.02 -0.32 -0.04 1.64 1.08 1r3dA1 LEU 46 HD13 -0.61 0.04 -0.14 -0.04 0.93 0.18 1r3dA1 LEU 46 HD23 -0.20 0.01 -0.18 -0.04 0.89 0.48 1r3dA1 THR 47 H 0.05 0.56 0.32 -0.55 8.28 8.66 1r3dA1 THR 47 HA -0.09 0.30 1.12 -0.75 4.39 4.97 1r3dA1 THR 47 HB 0.17 -0.14 0.17 -0.04 4.32 4.48 1r3dA1 THR 47 HG23 -0.10 0.01 -0.04 -0.04 1.22 1.05 1r3dA1 LEU 48 H 0.11 0.32 0.33 -0.55 8.37 8.58 1r3dA1 LEU 48 HA 0.05 0.37 0.99 -0.75 4.35 5.01 1r3dA1 LEU 48 HB2 0.03 -0.08 -0.06 -0.04 1.64 1.50 1r3dA1 LEU 48 HB3 0.04 0.09 -0.04 -0.04 1.64 1.69 1r3dA1 LEU 48 HG -0.05 -0.02 -0.41 -0.04 1.64 1.12 1r3dA1 LEU 48 HD13 -0.01 0.00 -0.13 -0.04 0.93 0.75 1r3dA1 LEU 48 HD23 -0.02 0.08 -0.19 -0.04 0.89 0.72 1r3dA1 ASP 49 H 0.10 0.68 0.18 -0.55 8.40 8.82 1r3dA1 ASP 49 HA 0.37 -0.06 0.88 -0.75 4.63 5.08 1r3dA1 ASP 49 HB2 0.10 0.01 0.11 -0.04 2.71 2.89 1r3dA1 ASP 49 HB3 0.16 0.21 -0.15 -0.04 2.70 2.88 1r3dA1 LEU 50 H 0.44 0.01 0.01 -0.55 8.37 8.28 1r3dA1 LEU 50 HA 0.01 0.17 0.47 -0.75 4.35 4.25 1r3dA1 LEU 50 HB2 -0.24 -0.08 -0.07 -0.04 1.64 1.21 1r3dA1 LEU 50 HB3 -0.07 0.14 -0.01 -0.04 1.64 1.65 1r3dA1 LEU 50 HG -0.69 -0.12 -0.09 -0.04 1.64 0.70 1r3dA1 LEU 50 HD13 -0.37 0.02 -0.19 -0.04 0.93 0.35 1r3dA1 LEU 50 HD23 -0.11 0.02 -0.08 -0.04 0.89 0.69 1r3dA1 PRO 51 HA 0.09 0.02 0.50 -0.51 4.44 4.54 1r3dA1 PRO 51 HB2 0.08 0.02 0.13 -0.04 2.28 2.47 1r3dA1 PRO 51 HB3 0.06 0.04 0.18 -0.04 2.02 2.26 1r3dA1 PRO 51 HG2 0.04 -0.00 0.20 -0.04 2.03 2.23 1r3dA1 PRO 51 HG3 0.05 0.10 0.04 -0.04 2.03 2.18 1r3dA1 PRO 51 HD2 0.03 0.06 0.22 -0.04 3.68 3.94 1r3dA1 PRO 51 HD3 0.04 0.22 0.22 -0.04 3.65 4.09 1r3dA1 GLY 52 H 0.07 0.14 0.17 -0.55 8.43 8.26 1r3dA1 GLY 52 HA2 -0.01 -0.05 0.33 -0.51 4.01 3.77 1r3dA1 GLY 52 HA3 -0.02 0.19 0.39 -0.51 4.01 4.06 1r3dA1 HIS 53 H 0.19 0.45 -0.23 -0.55 8.41 8.27 1r3dA1 HIS 53 HA -0.02 0.16 0.88 -0.75 4.63 4.89 1r3dA1 HIS 53 HB2 0.17 0.07 -0.06 -0.04 3.26 3.41 1r3dA1 HIS 53 HB3 -0.01 0.10 0.10 -0.04 3.20 3.35 1r3dA1 HIS 53 HD2 -0.02 0.10 -0.08 -0.04 6.97 6.93 1r3dA1 HIS 53 HE1 -0.02 0.11 -0.07 -0.04 7.75 7.73 1r3dA1 GLY 54 H 0.02 0.21 0.14 -0.55 8.43 8.25 1r3dA1 GLY 54 HA2 -0.01 -0.02 0.32 -0.51 4.01 3.80 1r3dA1 GLY 54 HA3 0.03 0.12 0.60 -0.51 4.01 4.25 1r3dA1 THR 55 H 0.01 0.12 0.10 -0.55 8.28 7.96 1r3dA1 THR 55 HA -0.01 0.18 0.54 -0.75 4.39 4.34 1r3dA1 THR 55 HB -0.00 0.05 0.21 -0.04 4.32 4.53 1r3dA1 THR 55 HG23 -0.01 -0.01 0.01 -0.04 1.22 1.18 1r3dA1 ASN 56 H 0.01 0.09 -1.06 -0.55 8.53 7.02 1r3dA1 ASN 56 HA 0.01 0.18 0.69 -0.75 4.76 4.88 1r3dA1 ASN 56 HB2 0.02 0.05 0.13 -0.04 2.88 3.03 1r3dA1 ASN 56 HB3 0.02 -0.02 -0.14 -0.04 2.79 2.60 1r3dA1 ASN 56 HD21 0.05 0.04 0.10 -0.04 7.03 7.18 1r3dA1 ASN 56 HD22 0.03 -0.17 -0.04 -0.04 7.74 7.51 1r3dA1 PRO 57 HA -0.02 0.07 -0.40 -0.51 4.44 3.58 1r3dA1 PRO 57 HB2 -0.02 0.03 0.03 -0.04 2.28 2.29 1r3dA1 PRO 57 HB3 -0.05 0.01 0.05 -0.04 2.02 1.99 1r3dA1 PRO 57 HG2 -0.02 0.03 -0.04 -0.04 2.03 1.95 1r3dA1 PRO 57 HG3 -0.05 0.04 0.02 -0.04 2.03 2.00 1r3dA1 PRO 57 HD2 -0.01 0.15 -0.32 -0.04 3.68 3.46 1r3dA1 PRO 57 HD3 -0.02 0.38 -0.07 -0.04 3.65 3.90 1r3dA1 ALA 65 HA 0.05 0.01 0.17 -0.75 4.34 3.82 1r3dA1 ALA 65 HB3 0.03 0.01 0.02 -0.04 1.41 1.43 1r3dA1 GLU 66 H -0.00 0.21 0.12 -0.55 8.60 8.38 1r3dA1 GLU 66 HA 0.01 0.11 0.43 -0.75 4.29 4.08 1r3dA1 GLU 66 HB2 0.01 0.02 0.12 -0.04 2.09 2.20 1r3dA1 GLU 66 HB3 0.01 -0.06 0.20 -0.04 1.99 2.10 1r3dA1 GLU 66 HG2 0.01 -0.01 -0.01 -0.04 2.34 2.29 1r3dA1 GLU 66 HG3 0.02 0.04 -0.39 -0.04 2.34 1.96 1r3dA1 ALA 67 H 0.01 0.13 0.11 -0.55 8.40 8.10 1r3dA1 ALA 67 HA 0.03 0.08 0.46 -0.75 4.34 4.16 1r3dA1 ALA 67 HB3 0.01 0.00 0.11 -0.04 1.41 1.49 1r3dA1 VAL 68 H 0.02 0.02 -0.47 -0.55 8.24 7.25 1r3dA1 VAL 68 HA 0.09 0.04 0.30 -0.75 4.13 3.81 1r3dA1 VAL 68 HB 0.02 0.06 -0.07 -0.04 2.12 2.09 1r3dA1 VAL 68 HG13 -0.11 0.00 -0.18 -0.04 0.97 0.64 1r3dA1 VAL 68 HG23 0.09 0.00 -0.06 -0.04 0.95 0.95 1r3dA1 GLU 69 H 0.01 0.47 -0.16 -0.55 8.60 8.36 1r3dA1 GLU 69 HA -0.01 0.01 0.30 -0.75 4.29 3.84 1r3dA1 GLU 69 HB2 0.01 0.15 0.21 -0.04 2.09 2.42 1r3dA1 GLU 69 HB3 0.01 -0.08 0.12 -0.04 1.99 2.00 1r3dA1 GLU 69 HG2 -0.02 -0.07 0.05 -0.04 2.34 2.27 1r3dA1 GLU 69 HG3 -0.01 0.35 0.15 -0.04 2.34 2.78 1r3dA1 ILE 71 HA 0.06 -0.13 0.28 -0.75 4.18 3.64 1r3dA1 ILE 71 HB 0.19 0.14 0.05 -0.04 1.89 2.23 1r3dA1 ILE 71 HG12 0.03 -0.11 -0.04 -0.04 1.49 1.33 1r3dA1 ILE 71 HG13 0.05 0.16 0.08 -0.04 1.21 1.46 1r3dA1 ILE 71 HG23 0.06 -0.03 -0.24 -0.04 0.93 0.69 1r3dA1 ILE 71 HD13 0.06 -0.03 -0.16 -0.04 0.88 0.71 1r3dA1 GLU 72 H 0.17 0.70 -0.65 -0.55 8.60 8.27 1r3dA1 GLU 72 HA 0.26 -0.04 0.31 -0.75 4.29 4.07 1r3dA1 GLU 72 HB2 0.12 0.07 0.03 -0.04 2.09 2.27 1r3dA1 GLU 72 HB3 0.07 0.10 0.10 -0.04 1.99 2.23 1r3dA1 GLU 72 HG2 0.27 -0.11 0.04 -0.04 2.34 2.50 1r3dA1 GLU 72 HG3 0.09 0.30 0.11 -0.04 2.34 2.79 1r3dA1 GLN 73 H 0.07 0.68 0.27 -0.55 8.47 8.95 1r3dA1 GLN 73 HA 0.05 0.02 0.47 -0.75 4.36 4.15 1r3dA1 GLN 73 HB2 0.04 0.03 0.04 -0.04 2.15 2.22 1r3dA1 GLN 73 HB3 0.03 0.01 -0.04 -0.04 2.02 1.98 1r3dA1 GLN 73 HG2 0.02 -0.07 0.04 -0.04 2.40 2.35 1r3dA1 GLN 73 HG3 0.03 0.08 0.10 -0.04 2.39 2.56 1r3dA1 GLN 73 HE21 0.01 -0.06 0.01 -0.04 6.97 6.90 1r3dA1 GLN 73 HE22 0.01 -0.03 0.03 -0.04 7.69 7.67 1r3dA1 THR 74 H 0.07 0.18 -0.21 -0.55 8.28 7.76 1r3dA1 THR 74 HA 0.08 0.06 0.47 -0.75 4.39 4.25 1r3dA1 THR 74 HB 0.06 0.13 0.07 -0.04 4.32 4.54 1r3dA1 THR 74 HG23 0.09 0.01 -0.10 -0.04 1.22 1.17 1r3dA1 VAL 75 H 0.07 0.57 -0.15 -0.55 8.24 8.18 1r3dA1 VAL 75 HA 0.06 0.02 0.41 -0.75 4.13 3.87 1r3dA1 VAL 75 HB 0.04 0.09 0.06 -0.04 2.12 2.28 1r3dA1 VAL 75 HG13 -0.02 -0.02 -0.18 -0.04 0.97 0.72 1r3dA1 VAL 75 HG23 -0.04 0.04 -0.06 -0.04 0.95 0.84 1r3dA1 GLN 76 H 0.07 0.65 -0.11 -0.55 8.47 8.54 1r3dA1 GLN 76 HA 0.04 -0.01 0.30 -0.75 4.36 3.94 1r3dA1 GLN 76 HB2 0.06 0.15 0.13 -0.04 2.15 2.44 1r3dA1 GLN 76 HB3 0.04 0.08 0.11 -0.04 2.02 2.22 1r3dA1 GLN 76 HG2 0.03 -0.06 -0.03 -0.04 2.40 2.29 1r3dA1 GLN 76 HG3 0.02 -0.00 -0.05 -0.04 2.39 2.32 1r3dA1 GLN 76 HE21 0.03 0.04 -0.12 -0.04 6.97 6.88 1r3dA1 GLN 76 HE22 0.02 0.04 -0.01 -0.04 7.69 7.70 1r3dA1 ALA 77 H 0.05 0.37 -0.51 -0.55 8.40 7.76 1r3dA1 ALA 77 HA -0.04 0.01 0.36 -0.75 4.34 3.91 1r3dA1 ALA 77 HB3 -0.06 0.01 0.08 -0.04 1.41 1.40 1r3dA1 HIS 78 H 0.11 0.53 -0.55 -0.55 8.41 7.96 1r3dA1 HIS 78 HA -0.01 0.12 0.90 -0.75 4.63 4.88 1r3dA1 HIS 78 HB2 -0.01 0.12 0.03 -0.04 3.26 3.36 1r3dA1 HIS 78 HB3 -0.02 -0.08 0.12 -0.04 3.20 3.18 1r3dA1 HIS 78 HD2 -0.03 -0.03 0.02 -0.04 6.97 6.88 1r3dA1 HIS 78 HE1 -0.01 -0.05 -0.11 -0.04 7.75 7.53 1r3dA1 VAL 79 H 0.04 0.43 -0.04 -0.55 8.24 8.12 1r3dA1 VAL 79 HA 0.03 0.16 0.95 -0.75 4.13 4.53 1r3dA1 VAL 79 HB 0.02 0.05 0.12 -0.04 2.12 2.27 1r3dA1 VAL 79 HG13 0.03 -0.01 -0.23 -0.04 0.97 0.72 1r3dA1 VAL 79 HG23 0.03 0.01 -0.17 -0.04 0.95 0.78 1r3dA1 THR 80 H 0.02 0.11 0.15 -0.55 8.28 8.01 1r3dA1 THR 80 HA 0.01 0.26 0.75 -0.75 4.39 4.66 1r3dA1 THR 80 HB 0.01 -0.06 0.18 -0.04 4.32 4.40 1r3dA1 THR 80 HG23 0.01 0.04 -0.05 -0.04 1.22 1.17 1r3dA1 SER 81 H 0.01 0.14 0.14 -0.55 8.46 8.20 1r3dA1 SER 81 HA 0.01 0.18 0.32 -0.75 4.49 4.25 1r3dA1 SER 81 HB2 0.01 0.07 0.08 -0.04 3.95 4.08 1r3dA1 SER 81 HB3 0.01 0.03 0.13 -0.04 3.93 4.06 1r3dA1 GLU 82 H 0.01 -0.05 -0.37 -0.55 8.60 7.63 1r3dA1 GLU 82 HA 0.01 0.18 0.59 -0.75 4.29 4.32 1r3dA1 GLU 82 HB2 0.01 -0.05 -0.03 -0.04 2.09 1.98 1r3dA1 GLU 82 HB3 0.01 0.00 0.09 -0.04 1.99 2.04 1r3dA1 GLU 82 HG2 0.01 0.06 -0.04 -0.04 2.34 2.32 1r3dA1 GLU 82 HG3 0.01 -0.09 -0.00 -0.04 2.34 2.21 1r3dA1 VAL 83 H 0.01 0.36 -0.30 -0.55 8.24 7.77 1r3dA1 VAL 83 HA 0.01 0.11 0.05 -0.75 4.13 3.55 1r3dA1 VAL 83 HB 0.01 0.05 0.08 -0.04 2.12 2.22 1r3dA1 VAL 83 HG13 0.01 0.08 -0.20 -0.04 0.97 0.82 1r3dA1 VAL 83 HG23 0.01 -0.08 -0.16 -0.04 0.95 0.69 1r3dA1 PRO 84 HA -0.00 0.32 0.66 -0.51 4.44 4.91 1r3dA1 PRO 84 HB2 -0.01 -0.01 0.00 -0.04 2.28 2.22 1r3dA1 PRO 84 HB3 -0.00 0.05 0.10 -0.04 2.02 2.12 1r3dA1 PRO 84 HG2 -0.00 -0.12 0.07 -0.04 2.03 1.93 1r3dA1 PRO 84 HG3 0.00 0.12 0.05 -0.04 2.03 2.17 1r3dA1 PRO 84 HD2 0.00 0.20 0.16 -0.04 3.68 4.00 1r3dA1 PRO 84 HD3 0.00 0.25 0.30 -0.04 3.65 4.16 1r3dA1 VAL 85 H -0.02 0.52 0.36 -0.55 8.24 8.55 1r3dA1 VAL 85 HA -0.04 0.27 1.03 -0.75 4.13 4.63 1r3dA1 VAL 85 HB -0.04 -0.08 -0.10 -0.04 2.12 1.86 1r3dA1 VAL 85 HG13 -0.10 -0.02 -0.22 -0.04 0.97 0.59 1r3dA1 VAL 85 HG23 -0.02 0.06 -0.21 -0.04 0.95 0.74 1r3dA1 ILE 86 H -0.07 0.74 0.36 -0.55 8.25 8.73 1r3dA1 ILE 86 HA -0.07 0.27 0.97 -0.75 4.18 4.60 1r3dA1 ILE 86 HB -0.08 -0.03 0.08 -0.04 1.89 1.82 1r3dA1 ILE 86 HG12 -0.05 0.01 -0.16 -0.04 1.49 1.25 1r3dA1 ILE 86 HG13 -0.04 -0.07 -0.45 -0.04 1.21 0.61 1r3dA1 ILE 86 HG23 -0.08 -0.02 -0.33 -0.04 0.93 0.46 1r3dA1 ILE 86 HD13 -0.05 0.02 -0.12 -0.04 0.88 0.68 1r3dA1 LEU 87 H -0.10 0.57 0.33 -0.55 8.37 8.61 1r3dA1 LEU 87 HA -0.16 0.16 1.00 -0.75 4.35 4.59 1r3dA1 LEU 87 HB2 -0.17 -0.02 0.20 -0.04 1.64 1.62 1r3dA1 LEU 87 HB3 -0.22 -0.01 -0.00 -0.04 1.64 1.37 1r3dA1 LEU 87 HG -0.25 0.02 -0.11 -0.04 1.64 1.26 1r3dA1 LEU 87 HD13 -0.81 -0.00 -0.07 -0.04 0.93 0.02 1r3dA1 LEU 87 HD23 -0.29 0.01 -0.13 -0.04 0.89 0.44 1r3dA1 VAL 88 H -0.17 0.77 0.37 -0.55 8.24 8.66 1r3dA1 VAL 88 HA -0.03 0.29 1.09 -0.75 4.13 4.73 1r3dA1 VAL 88 HB -0.33 0.02 0.13 -0.04 2.12 1.90 1r3dA1 VAL 88 HG13 0.10 -0.04 -0.13 -0.04 0.97 0.85 1r3dA1 VAL 88 HG23 -0.11 0.01 -0.24 -0.04 0.95 0.57 1r3dA1 GLY 89 H 0.06 0.62 0.36 -0.55 8.43 8.93 1r3dA1 GLY 89 HA2 0.12 0.26 0.96 -0.51 4.01 4.84 1r3dA1 GLY 89 HA3 0.05 0.09 -0.12 -0.51 4.01 3.52 1r3dA1 TYR 90 H 0.33 0.72 0.22 -0.55 8.29 9.01 1r3dA1 TYR 90 HA 0.03 0.26 1.01 -0.75 4.56 5.11 1r3dA1 TYR 90 HB2 0.05 0.01 0.01 -0.04 3.06 3.09 1r3dA1 TYR 90 HB3 0.04 -0.01 0.12 -0.04 2.98 3.10 1r3dA1 TYR 90 HD2 -0.05 -0.04 0.03 -0.04 7.15 7.05 1r3dA1 TYR 90 HE2 -0.10 0.08 -0.17 -0.04 6.85 6.62 1r3dA1 SER 91 H -0.34 0.80 0.14 -0.55 8.46 8.51 1r3dA1 SER 91 HA -0.32 0.34 0.22 -0.75 4.49 3.97 1r3dA1 SER 91 HB2 -1.97 -0.00 -0.14 -0.04 3.95 1.79 1r3dA1 SER 91 HB3 -0.61 -0.11 0.10 -0.04 3.93 3.27 1r3dA1 LEU 92 H -0.11 0.03 0.29 -0.55 8.37 8.03 1r3dA1 LEU 92 HA -0.00 0.08 0.50 -0.75 4.35 4.17 1r3dA1 LEU 92 HB2 0.01 -0.00 0.21 -0.04 1.64 1.82 1r3dA1 LEU 92 HB3 -0.04 -0.15 0.24 -0.04 1.64 1.65 1r3dA1 LEU 92 HG -0.04 0.06 -0.22 -0.04 1.64 1.39 1r3dA1 LEU 92 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 1r3dA1 LEU 92 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.80 1r3dA1 GLY 93 H -0.06 0.37 -0.18 -0.55 8.43 8.02 1r3dA1 GLY 93 HA2 -0.04 0.05 0.29 -0.51 4.01 3.80 1r3dA1 GLY 93 HA3 0.01 0.20 0.14 -0.51 4.01 3.84 1r3dA1 GLY 94 H -0.02 0.08 -1.05 -0.55 8.43 6.89 1r3dA1 GLY 94 HA2 0.03 0.06 0.31 -0.51 4.01 3.90 1r3dA1 GLY 94 HA3 -0.01 -0.05 0.01 -0.51 4.01 3.45 1r3dA1 ARG 95 H 0.01 0.35 -0.26 -0.55 8.46 8.01 1r3dA1 ARG 95 HA 0.09 0.07 0.27 -0.75 4.34 4.01 1r3dA1 ARG 95 HB2 0.04 0.06 0.14 -0.04 1.90 2.10 1r3dA1 ARG 95 HB3 0.08 0.07 -0.01 -0.04 1.80 1.90 1r3dA1 ARG 95 HG2 0.09 0.07 0.01 -0.04 1.67 1.81 1r3dA1 ARG 95 HG3 0.06 -0.06 0.01 -0.04 1.67 1.63 1r3dA1 ARG 95 HD2 0.11 0.15 0.02 -0.04 3.22 3.45 1r3dA1 ARG 95 HD3 0.17 -0.19 0.09 -0.04 3.22 3.24 1r3dA1 LEU 96 H 0.04 0.57 -0.14 -0.55 8.37 8.30 1r3dA1 LEU 96 HA 0.07 0.01 0.43 -0.75 4.35 4.11 1r3dA1 LEU 96 HB2 0.04 0.08 0.07 -0.04 1.64 1.79 1r3dA1 LEU 96 HB3 0.07 -0.04 -0.12 -0.04 1.64 1.52 1r3dA1 LEU 96 HG 0.00 0.11 -0.01 -0.04 1.64 1.70 1r3dA1 LEU 96 HD13 -0.03 -0.03 -0.14 -0.04 0.93 0.70 1r3dA1 LEU 96 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 1r3dA1 ILE 97 H 0.09 0.44 -0.29 -0.55 8.25 7.94 1r3dA1 ILE 97 HA 0.30 -0.01 0.24 -0.75 4.18 3.95 1r3dA1 ILE 97 HB 0.05 0.11 0.05 -0.04 1.89 2.06 1r3dA1 ILE 97 HG12 -0.11 -0.03 -0.11 -0.04 1.49 1.20 1r3dA1 ILE 97 HG13 0.03 0.05 -0.08 -0.04 1.21 1.17 1r3dA1 ILE 97 HG23 -0.01 -0.01 -0.03 -0.04 0.93 0.83 1r3dA1 ILE 97 HD13 -0.05 -0.03 -0.38 -0.04 0.88 0.38 1r3dA1 HIS 99 HA 0.05 -0.09 0.32 -0.75 4.63 4.15 1r3dA1 HIS 99 HB2 0.06 0.10 0.12 -0.04 3.26 3.50 1r3dA1 HIS 99 HB3 0.05 0.04 0.07 -0.04 3.20 3.31 1r3dA1 HIS 99 HD2 -0.01 -0.02 -0.23 -0.04 6.97 6.66 1r3dA1 HIS 99 HE1 0.01 0.01 0.03 -0.04 7.75 7.75 1r3dA1 GLY 100 H 0.20 0.69 -0.54 -0.55 8.43 8.23 1r3dA1 GLY 100 HA2 -0.18 -0.03 0.44 -0.51 4.01 3.73 1r3dA1 GLY 100 HA3 -0.23 0.08 0.25 -0.51 4.01 3.61 1r3dA1 LEU 101 H 0.23 0.73 0.25 -0.55 8.37 9.03 1r3dA1 LEU 101 HA 0.18 -0.04 0.37 -0.75 4.35 4.11 1r3dA1 LEU 101 HB2 0.13 0.04 -0.04 -0.04 1.64 1.72 1r3dA1 LEU 101 HB3 0.10 0.01 -0.11 -0.04 1.64 1.60 1r3dA1 LEU 101 HG 0.30 0.12 0.03 -0.04 1.64 2.05 1r3dA1 LEU 101 HD13 0.09 -0.01 -0.10 -0.04 0.93 0.87 1r3dA1 LEU 101 HD23 0.18 -0.02 -0.07 -0.04 0.89 0.94 1r3dA1 ALA 102 H 0.01 0.18 -0.25 -0.55 8.40 7.79 1r3dA1 ALA 102 HA -0.02 0.06 0.41 -0.75 4.34 4.04 1r3dA1 ALA 102 HB3 -0.08 0.03 0.05 -0.04 1.41 1.37 1r3dA1 GLN 103 H -0.15 0.50 -0.21 -0.55 8.47 8.07 1r3dA1 GLN 103 HA -0.10 0.09 0.69 -0.75 4.36 4.28 1r3dA1 GLN 103 HB2 -0.16 0.04 0.12 -0.04 2.15 2.11 1r3dA1 GLN 103 HB3 -0.11 -0.07 0.09 -0.04 2.02 1.89 1r3dA1 GLN 103 HG2 -0.16 -0.06 0.03 -0.04 2.40 2.18 1r3dA1 GLN 103 HG3 -0.45 0.11 0.02 -0.04 2.39 2.03 1r3dA1 GLN 103 HE21 0.16 -0.02 0.00 -0.04 6.97 7.07 1r3dA1 GLN 103 HE22 0.02 -0.03 0.00 -0.04 7.69 7.64 1r3dA1 GLY 104 H -0.05 0.35 -0.40 -0.55 8.43 7.78 1r3dA1 GLY 104 HA2 -0.02 0.02 0.30 -0.51 4.01 3.81 1r3dA1 GLY 104 HA3 -0.04 0.06 0.52 -0.51 4.01 4.05 1r3dA1 ALA 105 H -0.22 0.66 -0.04 -0.55 8.40 8.24 1r3dA1 ALA 105 HA -0.17 0.09 0.25 -0.75 4.34 3.76 1r3dA1 ALA 105 HB3 -0.47 -0.01 0.02 -0.04 1.41 0.90 1r3dA1 PHE 106 H -0.10 0.15 -0.40 -0.55 8.34 7.43 1r3dA1 PHE 106 HA 0.01 0.18 0.72 -0.75 4.62 4.78 1r3dA1 PHE 106 HB2 0.01 0.04 -0.04 -0.04 3.15 3.12 1r3dA1 PHE 106 HB3 0.01 -0.01 0.09 -0.04 3.06 3.11 1r3dA1 PHE 106 HD2 0.01 0.02 -0.16 -0.04 7.28 7.12 1r3dA1 PHE 106 HE2 0.02 0.10 -0.09 -0.04 7.38 7.37 1r3dA1 PHE 106 HZ 0.03 0.03 -0.14 -0.04 7.32 7.20 1r3dA1 SER 107 H 0.02 0.34 -0.31 -0.55 8.46 7.96 1r3dA1 SER 107 HA 0.06 0.08 0.18 -0.75 4.49 4.05 1r3dA1 SER 107 HB2 0.02 -0.03 0.09 -0.04 3.95 3.98 1r3dA1 SER 107 HB3 0.01 0.12 0.13 -0.04 3.93 4.15 1r3dA1 ARG 108 H 0.06 0.06 -0.41 -0.55 8.46 7.61 1r3dA1 ARG 108 HA 0.03 0.19 0.80 -0.75 4.34 4.60 1r3dA1 ARG 108 HB2 0.02 -0.03 0.10 -0.04 1.90 1.96 1r3dA1 ARG 108 HB3 0.02 -0.04 -0.03 -0.04 1.80 1.72 1r3dA1 ARG 108 HG2 0.05 0.02 -0.13 -0.04 1.67 1.57 1r3dA1 ARG 108 HG3 0.03 0.00 -0.09 -0.04 1.67 1.57 1r3dA1 ARG 108 HD2 0.02 -0.04 -0.03 -0.04 3.22 3.13 1r3dA1 ARG 108 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.15 1r3dA1 LEU 109 H 0.09 0.42 -0.17 -0.55 8.37 8.16 1r3dA1 LEU 109 HA 0.04 0.13 0.77 -0.75 4.35 4.54 1r3dA1 LEU 109 HB2 0.07 0.08 0.03 -0.04 1.64 1.78 1r3dA1 LEU 109 HB3 0.02 0.01 -0.11 -0.04 1.64 1.51 1r3dA1 LEU 109 HG 0.12 -0.09 -0.10 -0.04 1.64 1.54 1r3dA1 LEU 109 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.85 1r3dA1 LEU 109 HD23 0.05 0.03 -0.18 -0.04 0.89 0.74 1r3dA1 ASN 110 H 0.02 0.23 -0.00 -0.55 8.53 8.22 1r3dA1 ASN 110 HA 0.02 0.10 0.54 -0.75 4.76 4.66 1r3dA1 ASN 110 HB2 0.01 0.18 0.04 -0.04 2.88 3.07 1r3dA1 ASN 110 HB3 0.01 0.29 0.00 -0.04 2.79 3.05 1r3dA1 ASN 110 HD21 0.00 -0.04 -0.10 -0.04 7.03 6.85 1r3dA1 ASN 110 HD22 0.00 0.05 -0.62 -0.04 7.74 7.14 1r3dA1 LEU 111 H 0.02 0.43 -0.06 -0.55 8.37 8.21 1r3dA1 LEU 111 HA -0.03 0.06 0.49 -0.75 4.35 4.11 1r3dA1 LEU 111 HB2 0.03 0.07 0.09 -0.04 1.64 1.80 1r3dA1 LEU 111 HB3 0.00 -0.02 -0.12 -0.04 1.64 1.46 1r3dA1 LEU 111 HG -0.08 0.01 -0.05 -0.04 1.64 1.49 1r3dA1 LEU 111 HD13 -0.09 0.00 -0.13 -0.04 0.93 0.67 1r3dA1 LEU 111 HD23 0.07 0.00 -0.08 -0.04 0.89 0.84 1r3dA1 ARG 112 H -0.02 0.71 0.48 -0.55 8.46 9.08 1r3dA1 ARG 112 HA -0.00 0.20 1.04 -0.75 4.34 4.82 1r3dA1 ARG 112 HB2 -0.02 0.01 0.01 -0.04 1.90 1.86 1r3dA1 ARG 112 HB3 -0.01 -0.01 0.07 -0.04 1.80 1.82 1r3dA1 ARG 112 HG2 -0.00 0.08 -0.25 -0.04 1.67 1.46 1r3dA1 ARG 112 HG3 -0.00 -0.00 -0.01 -0.04 1.67 1.61 1r3dA1 ARG 112 HD2 0.00 0.09 -0.02 -0.04 3.22 3.25 1r3dA1 ARG 112 HD3 0.00 -0.04 -0.06 -0.04 3.22 3.09 1r3dA1 GLY 113 H -0.03 0.24 0.34 -0.55 8.43 8.43 1r3dA1 GLY 113 HA2 0.00 0.24 0.41 -0.51 4.01 4.16 1r3dA1 GLY 113 HA3 -0.02 0.06 0.44 -0.51 4.01 3.98 1r3dA1 ALA 114 H 0.02 0.65 0.35 -0.55 8.40 8.87 1r3dA1 ALA 114 HA -0.03 0.23 0.86 -0.75 4.34 4.64 1r3dA1 ALA 114 HB3 0.01 -0.01 0.02 -0.04 1.41 1.39 1r3dA1 ILE 115 H -0.01 0.72 0.37 -0.55 8.25 8.77 1r3dA1 ILE 115 HA 0.07 0.34 1.01 -0.75 4.18 4.84 1r3dA1 ILE 115 HB -0.02 -0.07 0.10 -0.04 1.89 1.85 1r3dA1 ILE 115 HG12 0.01 0.05 -0.10 -0.04 1.49 1.41 1r3dA1 ILE 115 HG13 -0.03 -0.02 -0.41 -0.04 1.21 0.71 1r3dA1 ILE 115 HG23 -0.03 -0.03 -0.21 -0.04 0.93 0.62 1r3dA1 ILE 115 HD13 -0.15 0.01 -0.19 -0.04 0.88 0.51 1r3dA1 ILE 116 H -0.00 0.74 0.31 -0.55 8.25 8.75 1r3dA1 ILE 116 HA -0.01 0.20 1.11 -0.75 4.18 4.73 1r3dA1 ILE 116 HB -0.05 -0.02 0.09 -0.04 1.89 1.87 1r3dA1 ILE 116 HG12 0.08 -0.00 -0.29 -0.04 1.49 1.24 1r3dA1 ILE 116 HG13 0.15 0.05 -0.16 -0.04 1.21 1.20 1r3dA1 ILE 116 HG23 -0.08 -0.07 -0.17 -0.04 0.93 0.56 1r3dA1 ILE 116 HD13 0.05 0.07 -0.15 -0.04 0.88 0.81 1r3dA1 GLU 117 H 0.01 0.80 0.36 -0.55 8.60 9.23 1r3dA1 GLU 117 HA -0.17 0.30 1.01 -0.75 4.29 4.68 1r3dA1 GLU 117 HB2 0.44 0.05 -0.01 -0.04 2.09 2.53 1r3dA1 GLU 117 HB3 0.30 -0.03 0.22 -0.04 1.99 2.43 1r3dA1 GLU 117 HG2 0.09 0.07 -0.02 -0.04 2.34 2.44 1r3dA1 GLU 117 HG3 0.22 0.04 -0.00 -0.04 2.34 2.56 1r3dA1 GLY 118 H -0.60 0.41 0.26 -0.55 8.43 7.96 1r3dA1 GLY 118 HA2 -0.13 0.03 0.37 -0.51 4.01 3.78 1r3dA1 GLY 118 HA3 -0.72 -0.01 0.37 -0.51 4.01 3.14 1r3dA1 GLY 119 H -0.23 0.11 -0.34 -0.55 8.43 7.42 1r3dA1 GLY 119 HA2 -0.02 0.07 0.66 -0.51 4.01 4.22 1r3dA1 GLY 119 HA3 -0.02 0.09 0.07 -0.51 4.01 3.65 1r3dA1 HIS 120 H 0.21 0.12 0.07 -0.55 8.41 8.27 1r3dA1 HIS 120 HA -0.02 0.09 0.62 -0.75 4.63 4.57 1r3dA1 HIS 120 HB2 0.26 -0.02 0.06 -0.04 3.26 3.53 1r3dA1 HIS 120 HB3 0.11 0.06 0.07 -0.04 3.20 3.39 1r3dA1 HIS 120 HD2 -0.09 -0.04 -0.04 -0.04 6.97 6.76 1r3dA1 HIS 120 HE1 0.09 0.21 -0.15 -0.04 7.75 7.85 1r3dA1 PHE 121 H -0.29 0.14 0.12 -0.55 8.34 7.76 1r3dA1 PHE 121 HA 0.06 0.18 0.41 -0.75 4.62 4.52 1r3dA1 PHE 121 HB2 -0.01 0.04 0.05 -0.04 3.15 3.19 1r3dA1 PHE 121 HB3 -0.29 -0.14 0.12 -0.04 3.06 2.71 1r3dA1 PHE 121 HD2 -0.07 -0.01 -0.04 -0.04 7.28 7.13 1r3dA1 PHE 121 HE2 -0.13 0.08 -0.11 -0.04 7.38 7.18 1r3dA1 PHE 121 HZ -0.49 0.01 -0.08 -0.04 7.32 6.72 1r3dA1 GLY 122 H 0.91 -0.10 -0.27 -0.55 8.43 8.42 1r3dA1 GLY 122 HA2 0.16 0.03 0.20 -0.51 4.01 3.89 1r3dA1 GLY 122 HA3 0.30 0.36 0.69 -0.51 4.01 4.84 1r3dA1 LEU 123 H 0.08 0.30 0.09 -0.55 8.37 8.30 1r3dA1 LEU 123 HA 0.10 0.08 0.70 -0.75 4.35 4.47 1r3dA1 LEU 123 HB2 0.02 0.13 -0.01 -0.04 1.64 1.73 1r3dA1 LEU 123 HB3 0.00 -0.15 0.04 -0.04 1.64 1.48 1r3dA1 LEU 123 HG -0.15 -0.00 -0.10 -0.04 1.64 1.35 1r3dA1 LEU 123 HD13 -0.03 0.00 -0.23 -0.04 0.93 0.64 1r3dA1 LEU 123 HD23 -0.08 0.00 -0.08 -0.04 0.89 0.70 1r3dA1 GLN 124 H -0.03 0.05 0.18 -0.55 8.47 8.11 1r3dA1 GLN 124 HA -0.11 0.30 0.72 -0.75 4.36 4.51 1r3dA1 GLN 124 HB2 -0.15 -0.05 0.10 -0.04 2.15 2.00 1r3dA1 GLN 124 HB3 -0.23 0.03 0.10 -0.04 2.02 1.89 1r3dA1 GLN 124 HG2 -1.04 0.08 -0.18 -0.04 2.40 1.22 1r3dA1 GLN 124 HG3 -0.35 -0.01 -0.11 -0.04 2.39 1.88 1r3dA1 GLN 124 HE21 -0.28 0.03 -0.01 -0.04 6.97 6.67 1r3dA1 GLN 124 HE22 -0.39 -0.00 0.01 -0.04 7.69 7.26 1r3dA1 GLU 125 H -0.02 0.04 0.04 -0.55 8.60 8.11 1r3dA1 GLU 125 HA -0.02 0.26 0.83 -0.75 4.29 4.61 1r3dA1 GLU 125 HB2 -0.02 -0.04 0.07 -0.04 2.09 2.07 1r3dA1 GLU 125 HB3 -0.03 0.15 -0.06 -0.04 1.99 2.01 1r3dA1 GLU 125 HG2 -0.01 -0.31 0.12 -0.04 2.34 2.10 1r3dA1 GLU 125 HG3 -0.02 0.12 0.04 -0.04 2.34 2.44 1r3dA1 ASN 126 H -0.01 0.28 0.18 -0.55 8.53 8.44 1r3dA1 ASN 126 HA 0.00 0.14 0.37 -0.75 4.76 4.52 1r3dA1 ASN 126 HB2 -0.00 -0.02 0.13 -0.04 2.88 2.95 1r3dA1 ASN 126 HB3 0.00 0.04 0.02 -0.04 2.79 2.81 1r3dA1 ASN 126 HD21 -0.01 0.07 0.03 -0.04 7.03 7.08 1r3dA1 ASN 126 HD22 -0.00 -0.01 0.03 -0.04 7.74 7.72 1r3dA1 GLU 127 H 0.00 0.07 -0.27 -0.55 8.60 7.86 1r3dA1 GLU 127 HA 0.02 0.12 0.46 -0.75 4.29 4.13 1r3dA1 GLU 127 HB2 0.00 -0.04 0.02 -0.04 2.09 2.03 1r3dA1 GLU 127 HB3 0.01 0.06 0.00 -0.04 1.99 2.02 1r3dA1 GLU 127 HG2 0.00 0.07 0.02 -0.04 2.34 2.39 1r3dA1 GLU 127 HG3 0.01 0.04 0.02 -0.04 2.34 2.36 1r3dA1 GLU 128 H 0.01 0.19 -0.13 -0.55 8.60 8.13 1r3dA1 GLU 128 HA 0.01 0.10 0.62 -0.75 4.29 4.27 1r3dA1 GLU 128 HB2 -0.00 -0.03 0.18 -0.04 2.09 2.20 1r3dA1 GLU 128 HB3 -0.00 0.02 -0.02 -0.04 1.99 1.95 1r3dA1 GLU 128 HG2 -0.00 0.02 0.06 -0.04 2.34 2.37 1r3dA1 GLU 128 HG3 -0.01 0.00 0.03 -0.04 2.34 2.33 1r3dA1 LYS 129 H 0.02 0.42 -0.09 -0.55 8.42 8.22 1r3dA1 LYS 129 HA 0.05 0.01 0.43 -0.75 4.32 4.05 1r3dA1 LYS 129 HB2 0.02 0.00 0.13 -0.04 1.87 1.98 1r3dA1 LYS 129 HB3 0.02 0.16 0.08 -0.04 1.79 2.01 1r3dA1 LYS 129 HG2 0.03 0.03 0.01 -0.04 1.46 1.48 1r3dA1 LYS 129 HG3 0.02 -0.08 -0.15 -0.04 1.46 1.20 1r3dA1 LYS 129 HD2 0.00 -0.13 -0.11 -0.04 1.69 1.41 1r3dA1 LYS 129 HD3 0.00 0.26 -0.01 -0.04 1.68 1.89 1r3dA1 LYS 129 HE2 0.02 -0.09 -0.35 -0.04 2.99 2.54 1r3dA1 LYS 129 HE3 0.02 -0.07 -0.16 -0.04 2.99 2.74 1r3dA1 ALA 130 H 0.05 0.54 -0.15 -0.55 8.40 8.30 1r3dA1 ALA 130 HA 0.16 0.05 0.46 -0.75 4.34 4.25 1r3dA1 ALA 130 HB3 0.07 0.03 0.11 -0.04 1.41 1.58 1r3dA1 ALA 131 H 0.07 0.42 -0.17 -0.55 8.40 8.16 1r3dA1 ALA 131 HA 0.08 0.03 0.47 -0.75 4.34 4.16 1r3dA1 ALA 131 HB3 0.03 0.02 0.14 -0.04 1.41 1.57 1r3dA1 ARG 132 H 0.09 0.62 -0.18 -0.55 8.46 8.44 1r3dA1 ARG 132 HA 0.08 -0.02 0.40 -0.75 4.34 4.05 1r3dA1 ARG 132 HB2 0.03 0.03 0.08 -0.04 1.90 2.00 1r3dA1 ARG 132 HB3 0.13 0.18 0.16 -0.04 1.80 2.22 1r3dA1 ARG 132 HG2 0.09 -0.05 -0.11 -0.04 1.67 1.55 1r3dA1 ARG 132 HG3 0.22 -0.05 -0.18 -0.04 1.67 1.62 1r3dA1 ARG 132 HD2 -0.01 -0.01 0.10 -0.04 3.22 3.26 1r3dA1 ARG 132 HD3 -0.05 0.02 0.00 -0.04 3.22 3.16 1r3dA1 TRP 133 H 0.34 0.58 -0.12 -0.55 7.97 8.22 1r3dA1 TRP 133 HA 0.10 -0.02 0.52 -0.75 4.62 4.47 1r3dA1 TRP 133 HB2 0.05 0.06 0.13 -0.04 3.23 3.43 1r3dA1 TRP 133 HB3 0.05 0.12 0.17 -0.04 3.23 3.53 1r3dA1 TRP 133 HD1 0.04 0.00 -0.05 -0.04 7.22 7.17 1r3dA1 TRP 133 HE1 0.04 0.00 -0.03 -0.04 10.20 10.16 1r3dA1 TRP 133 HE3 0.08 -0.10 0.06 -0.04 7.59 7.58 1r3dA1 TRP 133 HZ2 0.05 0.01 -0.02 -0.04 7.44 7.43 1r3dA1 TRP 133 HZ3 0.07 0.15 0.10 -0.04 7.13 7.41 1r3dA1 TRP 133 HH2 0.06 0.04 -0.02 -0.04 7.19 7.23 1r3dA1 GLN 134 H 0.18 0.49 -0.12 -0.55 8.47 8.47 1r3dA1 GLN 134 HA -0.15 0.03 0.46 -0.75 4.36 3.95 1r3dA1 GLN 134 HB2 0.07 0.18 0.20 -0.04 2.15 2.56 1r3dA1 GLN 134 HB3 -0.00 -0.05 -0.05 -0.04 2.02 1.88 1r3dA1 GLN 134 HG2 0.05 -0.03 0.06 -0.04 2.40 2.44 1r3dA1 GLN 134 HG3 0.08 0.10 0.07 -0.04 2.39 2.60 1r3dA1 GLN 134 HE21 0.02 -0.01 -0.00 -0.04 6.97 6.93 1r3dA1 GLN 134 HE22 0.05 0.01 -0.00 -0.04 7.69 7.70 1r3dA1 HIS 135 H 0.17 0.54 -0.06 -0.55 8.41 8.51 1r3dA1 HIS 135 HA -0.04 0.00 0.50 -0.75 4.63 4.33 1r3dA1 HIS 135 HB2 0.05 -0.01 0.12 -0.04 3.26 3.38 1r3dA1 HIS 135 HB3 0.10 0.09 0.24 -0.04 3.20 3.59 1r3dA1 HIS 135 HD2 0.09 0.00 0.01 -0.04 6.97 7.03 1r3dA1 HIS 135 HE1 0.23 -0.02 -0.02 -0.04 7.75 7.89 1r3dA1 ASP 136 H 0.24 0.70 -0.04 -0.55 8.40 8.75 1r3dA1 ASP 136 HA 0.29 -0.02 0.50 -0.75 4.63 4.65 1r3dA1 ASP 136 HB2 0.13 0.10 0.20 -0.04 2.71 3.10 1r3dA1 ASP 136 HB3 0.13 0.02 -0.01 -0.04 2.70 2.80 1r3dA1 GLN 137 H -0.34 0.64 -0.10 -0.55 8.47 8.12 1r3dA1 GLN 137 HA -0.29 0.01 0.50 -0.75 4.36 3.83 1r3dA1 GLN 137 HB2 -0.36 0.10 0.22 -0.04 2.15 2.07 1r3dA1 GLN 137 HB3 -0.29 -0.06 0.02 -0.04 2.02 1.64 1r3dA1 GLN 137 HG2 -0.87 -0.05 0.05 -0.04 2.40 1.49 1r3dA1 GLN 137 HG3 -1.60 0.24 0.13 -0.04 2.39 1.12 1r3dA1 GLN 137 HE21 -0.02 -0.03 -0.02 -0.04 6.97 6.87 1r3dA1 GLN 137 HE22 -0.20 -0.01 -0.01 -0.04 7.69 7.44 1r3dA1 GLN 138 H -0.16 0.66 -0.08 -0.55 8.47 8.35 1r3dA1 GLN 138 HA -0.14 0.00 0.51 -0.75 4.36 3.97 1r3dA1 GLN 138 HB2 -0.30 0.12 0.19 -0.04 2.15 2.13 1r3dA1 GLN 138 HB3 -0.32 -0.06 0.01 -0.04 2.02 1.61 1r3dA1 GLN 138 HG2 -0.14 -0.06 0.04 -0.04 2.40 2.20 1r3dA1 GLN 138 HG3 -0.14 0.12 0.10 -0.04 2.39 2.43 1r3dA1 GLN 138 HE21 -0.07 -0.04 -0.04 -0.04 6.97 6.78 1r3dA1 GLN 138 HE22 -0.08 -0.01 -0.02 -0.04 7.69 7.54 1r3dA1 TRP 139 H -0.02 0.56 -0.05 -0.55 7.97 7.91 1r3dA1 TRP 139 HA -0.08 0.00 0.57 -0.75 4.62 4.36 1r3dA1 TRP 139 HB2 0.06 0.13 0.18 -0.04 3.23 3.57 1r3dA1 TRP 139 HB3 0.29 -0.03 -0.03 -0.04 3.23 3.42 1r3dA1 TRP 139 HD1 -0.58 0.03 -0.11 -0.04 7.22 6.52 1r3dA1 TRP 139 HE1 -0.33 -0.06 -0.02 -0.04 10.20 9.75 1r3dA1 TRP 139 HE3 -0.17 -0.03 0.05 -0.04 7.59 7.40 1r3dA1 TRP 139 HZ2 -0.05 -0.02 -0.06 -0.04 7.44 7.27 1r3dA1 TRP 139 HZ3 -0.00 0.07 0.01 -0.04 7.13 7.16 1r3dA1 TRP 139 HH2 0.07 -0.00 -0.41 -0.04 7.19 6.80 1r3dA1 ALA 140 H 0.15 0.64 -0.13 -0.55 8.40 8.52 1r3dA1 ALA 140 HA 0.21 -0.02 0.35 -0.75 4.34 4.13 1r3dA1 ALA 140 HB3 0.01 0.03 0.13 -0.04 1.41 1.54 1r3dA1 GLN 141 H -0.01 0.65 -0.09 -0.55 8.47 8.46 1r3dA1 GLN 141 HA -0.01 0.01 0.43 -0.75 4.36 4.03 1r3dA1 GLN 141 HB2 -0.07 0.13 0.16 -0.04 2.15 2.33 1r3dA1 GLN 141 HB3 -0.05 -0.05 -0.04 -0.04 2.02 1.84 1r3dA1 GLN 141 HG2 -0.03 -0.04 0.03 -0.04 2.40 2.32 1r3dA1 GLN 141 HG3 -0.05 0.04 0.05 -0.04 2.39 2.39 1r3dA1 GLN 141 HE21 -0.04 -0.03 -0.02 -0.04 6.97 6.84 1r3dA1 GLN 141 HE22 -0.03 -0.01 -0.01 -0.04 7.69 7.60 1r3dA1 ARG 142 H -0.03 0.43 -0.26 -0.55 8.46 8.05 1r3dA1 ARG 142 HA -0.06 -0.02 0.54 -0.75 4.34 4.04 1r3dA1 ARG 142 HB2 -0.08 0.15 0.23 -0.04 1.90 2.16 1r3dA1 ARG 142 HB3 -0.15 -0.09 -0.00 -0.04 1.80 1.52 1r3dA1 ARG 142 HG2 -0.11 -0.07 0.03 -0.04 1.67 1.48 1r3dA1 ARG 142 HG3 -0.16 0.23 0.11 -0.04 1.67 1.80 1r3dA1 ARG 142 HD2 -0.28 -0.03 -0.02 -0.04 3.22 2.84 1r3dA1 ARG 142 HD3 -0.37 -0.00 0.00 -0.04 3.22 2.80 1r3dA1 PHE 143 H 0.06 0.67 -0.02 -0.55 8.34 8.49 1r3dA1 PHE 143 HA -0.02 -0.02 0.45 -0.75 4.62 4.28 1r3dA1 PHE 143 HB2 -0.05 0.10 0.13 -0.04 3.15 3.29 1r3dA1 PHE 143 HB3 -0.11 0.07 0.02 -0.04 3.06 2.99 1r3dA1 PHE 143 HD2 -0.07 0.02 -0.08 -0.04 7.28 7.10 1r3dA1 PHE 143 HE2 -0.51 -0.02 -0.06 -0.04 7.38 6.74 1r3dA1 PHE 143 HZ -0.98 -0.04 -0.09 -0.04 7.32 6.17 1r3dA1 SER 144 H 0.06 0.57 -0.22 -0.55 8.46 8.34 1r3dA1 SER 144 HA -0.03 -0.10 0.38 -0.75 4.49 4.00 1r3dA1 SER 144 HB2 -0.01 0.20 0.19 -0.04 3.95 4.28 1r3dA1 SER 144 HB3 -0.02 -0.09 -0.04 -0.04 3.93 3.74 1r3dA1 GLN 145 H -0.01 0.35 -0.11 -0.55 8.47 8.16 1r3dA1 GLN 145 HA -0.01 0.18 0.94 -0.75 4.36 4.71 1r3dA1 GLN 145 HB2 -0.01 -0.06 0.08 -0.04 2.15 2.11 1r3dA1 GLN 145 HB3 -0.01 -0.05 -0.10 -0.04 2.02 1.81 1r3dA1 GLN 145 HG2 -0.02 0.24 0.09 -0.04 2.40 2.67 1r3dA1 GLN 145 HG3 -0.02 -0.08 -0.16 -0.04 2.39 2.09 1r3dA1 GLN 145 HE21 -0.02 -0.04 -0.03 -0.04 6.97 6.83 1r3dA1 GLN 145 HE22 -0.02 -0.02 -0.05 -0.04 7.69 7.56 1r3dA1 GLN 146 H -0.02 0.57 0.16 -0.55 8.47 8.63 1r3dA1 GLN 146 HA -0.02 0.15 0.86 -0.75 4.36 4.58 1r3dA1 GLN 146 HB2 -0.04 0.09 0.05 -0.04 2.15 2.21 1r3dA1 GLN 146 HB3 0.00 -0.05 0.10 -0.04 2.02 2.03 1r3dA1 GLN 146 HG2 -0.01 0.01 -0.03 -0.04 2.40 2.32 1r3dA1 GLN 146 HG3 -0.03 0.01 0.04 -0.04 2.39 2.37 1r3dA1 GLN 146 HE21 -0.05 -0.03 -0.02 -0.04 6.97 6.83 1r3dA1 GLN 146 HE22 -0.04 0.01 -0.03 -0.04 7.69 7.59 1r3dA1 PRO 147 HA -0.10 0.10 0.57 -0.51 4.44 4.50 1r3dA1 PRO 147 HB2 -0.73 -0.17 0.12 -0.04 2.28 1.46 1r3dA1 PRO 147 HB3 -0.31 0.05 0.13 -0.04 2.02 1.86 1r3dA1 PRO 147 HG2 -0.36 0.03 0.12 -0.04 2.03 1.78 1r3dA1 PRO 147 HG3 -0.15 0.10 0.12 -0.04 2.03 2.06 1r3dA1 PRO 147 HD2 -0.05 0.04 0.23 -0.04 3.68 3.86 1r3dA1 PRO 147 HD3 -0.05 0.22 0.26 -0.04 3.65 4.03 1r3dA1 ILE 148 H -0.04 0.21 0.25 -0.55 8.25 8.12 1r3dA1 ILE 148 HA 0.04 0.11 0.21 -0.75 4.18 3.79 1r3dA1 ILE 148 HB 0.02 0.07 0.23 -0.04 1.89 2.17 1r3dA1 ILE 148 HG12 0.13 -0.08 -0.00 -0.04 1.49 1.50 1r3dA1 ILE 148 HG13 0.25 -0.01 0.09 -0.04 1.21 1.50 1r3dA1 ILE 148 HG23 0.00 0.05 0.07 -0.04 0.93 1.01 1r3dA1 ILE 148 HD13 -0.01 0.01 -0.05 -0.04 0.88 0.80 1r3dA1 GLU 149 H -0.03 0.10 -0.15 -0.55 8.60 7.98 1r3dA1 GLU 149 HA 0.08 0.12 0.39 -0.75 4.29 4.13 1r3dA1 GLU 149 HB2 0.08 0.02 0.03 -0.04 2.09 2.18 1r3dA1 GLU 149 HB3 0.03 0.07 0.08 -0.04 1.99 2.13 1r3dA1 GLU 149 HG2 0.12 -0.03 -0.07 -0.04 2.34 2.32 1r3dA1 GLU 149 HG3 0.08 0.04 -0.03 -0.04 2.34 2.38 1r3dA1 HIS 150 H 0.05 0.19 -0.23 -0.55 8.41 7.87 1r3dA1 HIS 150 HA 0.03 0.03 0.46 -0.75 4.63 4.40 1r3dA1 HIS 150 HB2 -0.00 0.26 0.12 -0.04 3.26 3.60 1r3dA1 HIS 150 HB3 0.00 -0.01 -0.01 -0.04 3.20 3.13 1r3dA1 HIS 150 HD2 -0.01 0.03 0.05 -0.04 6.97 6.99 1r3dA1 HIS 150 HE1 0.01 0.01 -0.01 -0.04 7.75 7.71 1r3dA1 VAL 151 H 0.06 0.42 -0.19 -0.55 8.24 7.98 1r3dA1 VAL 151 HA 0.06 0.03 0.33 -0.75 4.13 3.80 1r3dA1 VAL 151 HB -0.28 0.10 0.02 -0.04 2.12 1.92 1r3dA1 VAL 151 HG13 -0.61 -0.02 -0.07 -0.04 0.97 0.22 1r3dA1 VAL 151 HG23 -0.12 0.07 -0.26 -0.04 0.95 0.60 1r3dA1 LEU 152 H 0.11 0.68 -0.10 -0.55 8.37 8.51 1r3dA1 LEU 152 HA 0.19 -0.03 0.37 -0.75 4.35 4.13 1r3dA1 LEU 152 HB2 0.15 0.07 0.11 -0.04 1.64 1.92 1r3dA1 LEU 152 HB3 0.27 -0.07 -0.03 -0.04 1.64 1.77 1r3dA1 LEU 152 HG 0.17 0.13 0.04 -0.04 1.64 1.94 1r3dA1 LEU 152 HD13 0.08 0.02 -0.23 -0.04 0.93 0.76 1r3dA1 LEU 152 HD23 0.06 -0.02 -0.04 -0.04 0.89 0.84 1r3dA1 SER 153 H 0.16 0.52 -0.27 -0.55 8.46 8.33 1r3dA1 SER 153 HA 0.16 0.00 0.44 -0.75 4.49 4.35 1r3dA1 SER 153 HB2 0.11 0.02 0.12 -0.04 3.95 4.15 1r3dA1 SER 153 HB3 0.11 0.17 0.16 -0.04 3.93 4.32 1r3dA1 ASP 154 H 0.20 0.38 -0.30 -0.55 8.40 8.13 1r3dA1 ASP 154 HA 0.18 0.06 0.53 -0.75 4.63 4.65 1r3dA1 ASP 154 HB2 0.30 0.14 0.15 -0.04 2.71 3.26 1r3dA1 ASP 154 HB3 0.31 -0.06 -0.00 -0.04 2.70 2.91 1r3dA1 TRP 155 H 0.36 0.56 0.02 -0.55 7.97 8.35 1r3dA1 TRP 155 HA -0.34 -0.02 0.37 -0.75 4.62 3.88 1r3dA1 TRP 155 HB2 -0.31 0.06 0.06 -0.04 3.23 3.00 1r3dA1 TRP 155 HB3 -0.37 0.10 0.15 -0.04 3.23 3.07 1r3dA1 TRP 155 HD1 -1.83 0.03 -0.18 -0.04 7.22 5.20 1r3dA1 TRP 155 HE1 -0.12 -0.02 -0.06 -0.04 10.20 9.96 1r3dA1 TRP 155 HE3 -2.35 0.03 0.00 -0.04 7.59 5.22 1r3dA1 TRP 155 HZ2 -0.11 -0.05 -0.00 -0.04 7.44 7.23 1r3dA1 TRP 155 HZ3 -1.40 0.01 -0.01 -0.04 7.13 5.69 1r3dA1 TRP 155 HH2 -0.25 -0.01 0.00 -0.04 7.19 6.90 1r3dA1 TYR 156 H 0.17 0.61 -0.25 -0.55 8.29 8.28 1r3dA1 TYR 156 HA -0.23 0.01 0.52 -0.75 4.56 4.11 1r3dA1 TYR 156 HB2 -0.01 0.16 0.09 -0.04 3.06 3.26 1r3dA1 TYR 156 HB3 -0.14 -0.08 0.14 -0.04 2.98 2.87 1r3dA1 TYR 156 HD2 -0.71 0.08 -0.01 -0.04 7.15 6.47 1r3dA1 TYR 156 HE2 -0.32 -0.02 -0.09 -0.04 6.85 6.38 1r3dA1 GLN 157 H 0.15 0.36 -0.59 -0.55 8.47 7.85 1r3dA1 GLN 157 HA 0.14 0.14 0.79 -0.75 4.36 4.68 1r3dA1 GLN 157 HB2 0.14 0.14 0.10 -0.04 2.15 2.49 1r3dA1 GLN 157 HB3 0.10 -0.10 0.13 -0.04 2.02 2.11 1r3dA1 GLN 157 HG2 0.14 0.21 -0.01 -0.04 2.40 2.70 1r3dA1 GLN 157 HG3 0.11 -0.07 0.01 -0.04 2.39 2.40 1r3dA1 GLN 157 HE21 0.08 -0.04 0.00 -0.04 6.97 6.97 1r3dA1 GLN 157 HE22 0.08 -0.03 0.03 -0.04 7.69 7.73 1r3dA1 GLN 158 H 0.09 0.43 -0.17 -0.55 8.47 8.27 1r3dA1 GLN 158 HA 0.04 0.07 0.52 -0.75 4.36 4.23 1r3dA1 GLN 158 HB2 -0.23 0.06 0.14 -0.04 2.15 2.08 1r3dA1 GLN 158 HB3 -0.22 -0.21 0.13 -0.04 2.02 1.68 1r3dA1 GLN 158 HG2 0.07 -0.04 0.07 -0.04 2.40 2.46 1r3dA1 GLN 158 HG3 -0.13 0.22 0.15 -0.04 2.39 2.59 1r3dA1 GLN 158 HE21 -3.50 -0.05 0.04 -0.04 6.97 3.42 1r3dA1 GLN 158 HE22 -1.86 0.35 0.18 -0.04 7.69 6.32 1r3dA1 ALA 159 H -0.04 0.15 0.19 -0.55 8.40 8.16 1r3dA1 ALA 159 HA 0.01 0.19 0.33 -0.75 4.34 4.12 1r3dA1 ALA 159 HB3 -0.02 0.01 0.14 -0.04 1.41 1.51 1r3dA1 VAL 160 H -0.27 0.13 -0.16 -0.55 8.24 7.39 1r3dA1 VAL 160 HA -0.12 -0.03 0.42 -0.75 4.13 3.64 1r3dA1 VAL 160 HB -0.79 -0.06 0.12 -0.04 2.12 1.34 1r3dA1 VAL 160 HG13 -0.26 -0.00 0.08 -0.04 0.97 0.74 1r3dA1 VAL 160 HG23 -1.33 0.03 -0.06 -0.04 0.95 -0.44 1r3dA1 PHE 161 H -0.16 0.51 -0.51 -0.55 8.34 7.63 1r3dA1 PHE 161 HA 0.08 -0.08 0.75 -0.75 4.62 4.62 1r3dA1 PHE 161 HB2 0.07 0.35 0.01 -0.04 3.15 3.55 1r3dA1 PHE 161 HB3 0.13 -0.05 0.18 -0.04 3.06 3.28 1r3dA1 PHE 161 HD2 0.00 0.01 -0.01 -0.04 7.28 7.25 1r3dA1 PHE 161 HE2 -0.26 0.03 -0.05 -0.04 7.38 7.05 1r3dA1 PHE 161 HZ 0.18 0.02 -0.05 -0.04 7.32 7.43 1r3dA1 SER 162 H 0.06 0.50 -0.21 -0.55 8.46 8.27 1r3dA1 SER 162 HA 0.09 0.13 0.31 -0.75 4.49 4.27 1r3dA1 SER 162 HB2 0.05 -0.02 0.11 -0.04 3.95 4.05 1r3dA1 SER 162 HB3 0.04 0.03 0.21 -0.04 3.93 4.18 1r3dA1 SER 163 H 0.10 -0.03 -0.39 -0.55 8.46 7.59 1r3dA1 SER 163 HA 0.06 0.11 0.29 -0.75 4.49 4.19 1r3dA1 SER 163 HB2 0.06 0.02 -0.13 -0.04 3.95 3.86 1r3dA1 SER 163 HB3 0.07 -0.04 -0.15 -0.04 3.93 3.77 1r3dA1 LEU 164 H 0.12 0.45 -0.33 -0.55 8.37 8.06 1r3dA1 LEU 164 HA 0.04 -0.03 0.38 -0.75 4.35 3.99 1r3dA1 LEU 164 HB2 0.08 0.20 0.08 -0.04 1.64 1.97 1r3dA1 LEU 164 HB3 -0.01 -0.06 0.03 -0.04 1.64 1.55 1r3dA1 LEU 164 HG 0.19 -0.08 0.05 -0.04 1.64 1.75 1r3dA1 LEU 164 HD13 -0.04 0.01 -0.04 -0.04 0.93 0.81 1r3dA1 LEU 164 HD23 0.03 -0.03 -0.08 -0.04 0.89 0.77 1r3dA1 ASN 165 H 0.01 0.02 0.20 -0.55 8.53 8.22 1r3dA1 ASN 165 HA 0.05 0.31 0.84 -0.75 4.76 5.21 1r3dA1 ASN 165 HB2 0.05 -0.08 0.22 -0.04 2.88 3.02 1r3dA1 ASN 165 HB3 0.03 0.15 0.13 -0.04 2.79 3.06 1r3dA1 ASN 165 HD21 -0.00 0.04 0.04 -0.04 7.03 7.07 1r3dA1 ASN 165 HD22 0.01 0.11 0.06 -0.04 7.74 7.88 1r3dA1 HIS 166 H 0.14 0.20 0.17 -0.55 8.41 8.38 1r3dA1 HIS 166 HA 0.00 0.15 0.29 -0.75 4.63 4.32 1r3dA1 HIS 166 HB2 0.01 0.08 0.15 -0.04 3.26 3.46 1r3dA1 HIS 166 HB3 -0.00 -0.06 0.17 -0.04 3.20 3.26 1r3dA1 HIS 166 HD2 0.01 0.05 0.02 -0.04 6.97 7.01 1r3dA1 HIS 166 HE1 -0.00 0.02 -0.04 -0.04 7.75 7.69 1r3dA1 GLU 167 H 0.03 0.09 -0.07 -0.55 8.60 8.11 1r3dA1 GLU 167 HA -0.18 0.10 0.43 -0.75 4.29 3.89 1r3dA1 GLU 167 HB2 -0.02 -0.04 0.06 -0.04 2.09 2.05 1r3dA1 GLU 167 HB3 -0.05 0.07 -0.01 -0.04 1.99 1.97 1r3dA1 GLU 167 HG2 0.01 0.07 0.03 -0.04 2.34 2.41 1r3dA1 GLU 167 HG3 0.02 0.04 0.04 -0.04 2.34 2.40 1r3dA1 GLN 168 H -0.06 0.06 -0.26 -0.55 8.47 7.66 1r3dA1 GLN 168 HA -0.13 0.09 0.53 -0.75 4.36 4.10 1r3dA1 GLN 168 HB2 -0.06 0.06 0.16 -0.04 2.15 2.27 1r3dA1 GLN 168 HB3 -0.11 0.02 0.02 -0.04 2.02 1.91 1r3dA1 GLN 168 HG2 -0.08 0.08 0.04 -0.04 2.40 2.40 1r3dA1 GLN 168 HG3 -0.05 -0.08 0.05 -0.04 2.39 2.27 1r3dA1 GLN 168 HE21 -0.01 0.04 0.01 -0.04 6.97 6.97 1r3dA1 GLN 168 HE22 -0.04 0.06 0.01 -0.04 7.69 7.67 1r3dA1 ARG 169 H -0.11 0.49 -0.15 -0.55 8.46 8.13 1r3dA1 ARG 169 HA -0.29 0.02 0.42 -0.75 4.34 3.73 1r3dA1 ARG 169 HB2 -0.08 0.06 0.10 -0.04 1.90 1.95 1r3dA1 ARG 169 HB3 -0.04 0.00 -0.00 -0.04 1.80 1.72 1r3dA1 ARG 169 HG2 -0.01 0.00 0.02 -0.04 1.67 1.64 1r3dA1 ARG 169 HG3 -0.02 -0.00 -0.09 -0.04 1.67 1.52 1r3dA1 ARG 169 HD2 0.08 -0.10 -0.11 -0.04 3.22 3.04 1r3dA1 ARG 169 HD3 0.11 0.14 -0.10 -0.04 3.22 3.32 1r3dA1 GLN 170 H -0.25 0.52 -0.13 -0.55 8.47 8.07 1r3dA1 GLN 170 HA -0.14 0.03 0.39 -0.75 4.36 3.89 1r3dA1 GLN 170 HB2 -0.26 0.04 0.17 -0.04 2.15 2.05 1r3dA1 GLN 170 HB3 -0.16 -0.03 0.02 -0.04 2.02 1.81 1r3dA1 GLN 170 HG2 -0.63 0.17 0.07 -0.04 2.40 1.96 1r3dA1 GLN 170 HG3 -0.55 -0.05 -0.02 -0.04 2.39 1.73 1r3dA1 GLN 170 HE21 -0.01 -0.00 -0.00 -0.04 6.97 6.91 1r3dA1 GLN 170 HE22 -0.07 0.00 0.01 -0.04 7.69 7.59 1r3dA1 THR 171 H -0.17 0.51 -0.12 -0.55 8.28 7.95 1r3dA1 THR 171 HA -0.12 0.02 0.50 -0.75 4.39 4.04 1r3dA1 THR 171 HB -0.18 0.13 0.17 -0.04 4.32 4.40 1r3dA1 THR 171 HG23 -0.14 -0.02 -0.05 -0.04 1.22 0.97 1r3dA1 LEU 172 H -0.29 0.47 -0.22 -0.55 8.37 7.78 1r3dA1 LEU 172 HA -0.28 0.00 0.41 -0.75 4.35 3.73 1r3dA1 LEU 172 HB2 -0.75 0.14 0.17 -0.04 1.64 1.16 1r3dA1 LEU 172 HB3 -0.96 -0.04 -0.02 -0.04 1.64 0.58 1r3dA1 LEU 172 HG -0.40 0.06 0.04 -0.04 1.64 1.30 1r3dA1 LEU 172 HD13 -0.54 -0.02 -0.05 -0.04 0.93 0.28 1r3dA1 LEU 172 HD23 -0.39 -0.02 -0.01 -0.04 0.89 0.42 1r3dA1 ILE 173 H -0.22 0.66 -0.05 -0.55 8.25 8.09 1r3dA1 ILE 173 HA 0.06 -0.01 0.34 -0.75 4.18 3.82 1r3dA1 ILE 173 HB -0.04 0.08 0.15 -0.04 1.89 2.03 1r3dA1 ILE 173 HG12 0.19 -0.06 -0.29 -0.04 1.49 1.28 1r3dA1 ILE 173 HG13 -0.02 0.12 0.03 -0.04 1.21 1.29 1r3dA1 ILE 173 HG23 0.05 -0.02 -0.12 -0.04 0.93 0.80 1r3dA1 ILE 173 HD13 0.04 -0.02 -0.11 -0.04 0.88 0.75 1r3dA1 ALA 174 H -0.09 0.49 -0.29 -0.55 8.40 7.97 1r3dA1 ALA 174 HA -0.03 -0.00 0.34 -0.75 4.34 3.89 1r3dA1 ALA 174 HB3 -0.06 0.02 0.10 -0.04 1.41 1.43 1r3dA1 GLN 175 H -0.10 0.57 -0.02 -0.55 8.47 8.38 1r3dA1 GLN 175 HA -0.06 0.02 0.41 -0.75 4.36 3.98 1r3dA1 GLN 175 HB2 -0.12 0.04 0.16 -0.04 2.15 2.19 1r3dA1 GLN 175 HB3 -0.08 -0.07 0.03 -0.04 2.02 1.85 1r3dA1 GLN 175 HG2 -0.08 -0.05 0.04 -0.04 2.40 2.27 1r3dA1 GLN 175 HG3 -0.10 0.13 0.11 -0.04 2.39 2.49 1r3dA1 GLN 175 HE21 -0.15 -0.03 -0.04 -0.04 6.97 6.72 1r3dA1 GLN 175 HE22 -0.10 -0.01 -0.01 -0.04 7.69 7.53 1r3dA1 ARG 176 H -0.04 0.68 -0.20 -0.55 8.46 8.34 1r3dA1 ARG 176 HA -0.03 0.07 0.45 -0.75 4.34 4.08 1r3dA1 ARG 176 HB2 0.07 0.23 0.10 -0.04 1.90 2.26 1r3dA1 ARG 176 HB3 0.03 -0.08 0.05 -0.04 1.80 1.77 1r3dA1 ARG 176 HG2 0.12 -0.08 -0.01 -0.04 1.67 1.66 1r3dA1 ARG 176 HG3 0.01 0.23 0.08 -0.04 1.67 1.94 1r3dA1 ARG 176 HD2 -0.04 -0.08 -0.08 -0.04 3.22 2.98 1r3dA1 ARG 176 HD3 -0.03 0.07 0.02 -0.04 3.22 3.23 1r3dA1 SER 177 H -0.02 0.39 -0.45 -0.55 8.46 7.83 1r3dA1 SER 177 HA 0.00 -0.01 0.42 -0.75 4.49 4.16 1r3dA1 SER 177 HB2 -0.00 -0.15 0.13 -0.04 3.95 3.89 1r3dA1 SER 177 HB3 0.01 0.09 0.10 -0.04 3.93 4.09 1r3dA1 ALA 178 H -0.03 0.25 -0.51 -0.55 8.40 7.57 1r3dA1 ALA 178 HA -0.03 0.06 0.56 -0.75 4.34 4.18 1r3dA1 ALA 178 HB3 -0.03 -0.00 0.07 -0.04 1.41 1.40 1r3dA1 ASN 179 H -0.06 0.39 -0.22 -0.55 8.53 8.10 1r3dA1 ASN 179 HA -0.10 0.00 0.41 -0.75 4.76 4.32 1r3dA1 ASN 179 HB2 -0.12 0.14 0.11 -0.04 2.88 2.97 1r3dA1 ASN 179 HB3 -0.20 -0.04 -0.11 -0.04 2.79 2.40 1r3dA1 ASN 179 HD21 -0.06 0.52 0.29 -0.04 7.03 7.73 1r3dA1 ASN 179 HD22 -0.08 0.28 0.28 -0.04 7.74 8.18 1r3dA1 LEU 180 H -0.12 0.17 0.21 -0.55 8.37 8.07 1r3dA1 LEU 180 HA -0.06 0.15 0.79 -0.75 4.35 4.48 1r3dA1 LEU 180 HB2 -0.06 0.11 0.18 -0.04 1.64 1.82 1r3dA1 LEU 180 HB3 -0.09 -0.09 0.25 -0.04 1.64 1.67 1r3dA1 LEU 180 HG -0.04 -0.17 0.02 -0.04 1.64 1.41 1r3dA1 LEU 180 HD13 -0.03 0.02 0.09 -0.04 0.93 0.97 1r3dA1 LEU 180 HD23 -0.02 0.03 0.04 -0.04 0.89 0.89 1r3dA1 GLY 181 H -0.04 0.26 0.18 -0.55 8.43 8.28 1r3dA1 GLY 181 HA2 -0.05 -0.02 0.32 -0.51 4.01 3.75 1r3dA1 GLY 181 HA3 0.02 0.36 0.42 -0.51 4.01 4.29 1r3dA1 SER 182 H -0.06 0.10 -0.10 -0.55 8.46 7.86 1r3dA1 SER 182 HA -0.19 0.07 0.33 -0.75 4.49 3.94 1r3dA1 SER 182 HB2 -0.11 0.01 0.05 -0.04 3.95 3.86 1r3dA1 SER 182 HB3 -0.06 0.09 0.14 -0.04 3.93 4.06 1r3dA1 SER 183 H -0.10 0.14 -0.25 -0.55 8.46 7.70 1r3dA1 SER 183 HA 0.04 0.04 0.49 -0.75 4.49 4.29 1r3dA1 SER 183 HB2 -0.14 0.12 0.23 -0.04 3.95 4.12 1r3dA1 SER 183 HB3 -0.08 -0.05 0.17 -0.04 3.93 3.93 1r3dA1 VAL 184 H -0.25 0.43 -0.04 -0.55 8.24 7.83 1r3dA1 VAL 184 HA -0.32 0.01 0.48 -0.75 4.13 3.54 1r3dA1 VAL 184 HB -0.49 0.17 0.16 -0.04 2.12 1.92 1r3dA1 VAL 184 HG13 -1.10 -0.03 -0.15 -0.04 0.97 -0.35 1r3dA1 VAL 184 HG23 -0.46 -0.00 0.03 -0.04 0.95 0.47 1r3dA1 ALA 185 H -0.22 0.55 -0.10 -0.55 8.40 8.09 1r3dA1 ALA 185 HA -0.06 -0.06 0.37 -0.75 4.34 3.83 1r3dA1 ALA 185 HB3 -0.11 -0.00 0.10 -0.04 1.41 1.35 1r3dA1 HIS 186 H -0.23 0.46 -0.25 -0.55 8.41 7.85 1r3dA1 HIS 186 HA 0.04 -0.04 0.25 -0.75 4.63 4.12 1r3dA1 HIS 186 HB2 -0.00 0.17 0.15 -0.04 3.26 3.54 1r3dA1 HIS 186 HB3 0.03 -0.08 0.11 -0.04 3.20 3.21 1r3dA1 HIS 186 HD2 -0.01 -0.06 -0.06 -0.04 6.97 6.80 1r3dA1 HIS 186 HE1 0.02 -0.04 -0.01 -0.04 7.75 7.67 1r3dA1 LEU 188 HA 0.07 -0.15 0.27 -0.75 4.35 3.79 1r3dA1 LEU 188 HB2 -0.07 0.10 0.09 -0.04 1.64 1.73 1r3dA1 LEU 188 HB3 0.05 0.13 0.12 -0.04 1.64 1.90 1r3dA1 LEU 188 HG 0.12 -0.10 0.02 -0.04 1.64 1.65 1r3dA1 LEU 188 HD13 0.11 -0.02 -0.07 -0.04 0.93 0.91 1r3dA1 LEU 188 HD23 0.18 -0.01 -0.10 -0.04 0.89 0.92 1r3dA1 LEU 189 H 0.11 0.66 -0.44 -0.55 8.37 8.15 1r3dA1 LEU 189 HA 0.29 -0.08 0.45 -0.75 4.35 4.26 1r3dA1 LEU 189 HB2 0.19 0.12 0.13 -0.04 1.64 2.05 1r3dA1 LEU 189 HB3 0.35 -0.07 0.03 -0.04 1.64 1.91 1r3dA1 LEU 189 HG 0.05 0.26 0.03 -0.04 1.64 1.94 1r3dA1 LEU 189 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.85 1r3dA1 LEU 189 HD23 -0.25 -0.03 -0.19 -0.04 0.89 0.38 1r3dA1 ALA 190 H 0.15 0.80 0.32 -0.55 8.40 9.12 1r3dA1 ALA 190 HA 0.12 0.00 0.37 -0.75 4.34 4.07 1r3dA1 ALA 190 HB3 0.08 -0.01 0.03 -0.04 1.41 1.47 1r3dA1 THR 191 H 0.11 0.18 -0.52 -0.55 8.28 7.50 1r3dA1 THR 191 HA 0.03 0.25 0.85 -0.75 4.39 4.76 1r3dA1 THR 191 HB 0.02 -0.03 0.09 -0.04 4.32 4.36 1r3dA1 THR 191 HG23 0.01 -0.01 -0.20 -0.04 1.22 0.99 1r3dA1 SER 192 H 0.20 0.41 -0.23 -0.55 8.46 8.29 1r3dA1 SER 192 HA 0.20 -0.01 0.49 -0.75 4.49 4.41 1r3dA1 SER 192 HB2 0.45 0.12 0.22 -0.04 3.95 4.70 1r3dA1 SER 192 HB3 0.37 0.06 0.14 -0.04 3.93 4.46 1r3dA1 LEU 193 H 0.14 0.11 0.21 -0.55 8.37 8.28 1r3dA1 LEU 193 HA 0.06 0.19 0.51 -0.75 4.35 4.36 1r3dA1 LEU 193 HB2 0.06 -0.02 0.17 -0.04 1.64 1.81 1r3dA1 LEU 193 HB3 0.00 -0.02 -0.15 -0.04 1.64 1.43 1r3dA1 LEU 193 HG -0.01 0.02 0.06 -0.04 1.64 1.66 1r3dA1 LEU 193 HD13 -0.53 -0.03 -0.06 -0.04 0.93 0.28 1r3dA1 LEU 193 HD23 -0.03 -0.00 0.01 -0.04 0.89 0.83 1r3dA1 ALA 194 H 0.19 0.05 -0.34 -0.55 8.40 7.75 1r3dA1 ALA 194 HA 0.08 -0.03 0.40 -0.75 4.34 4.02 1r3dA1 ALA 194 HB3 0.24 -0.00 0.01 -0.04 1.41 1.61 1r3dA1 LYS 195 H 0.06 0.37 -0.51 -0.55 8.42 7.78 1r3dA1 LYS 195 HA -0.06 0.06 0.53 -0.75 4.32 4.10 1r3dA1 LYS 195 HB2 -0.00 0.20 -0.06 -0.04 1.87 1.96 1r3dA1 LYS 195 HB3 -0.05 -0.02 0.09 -0.04 1.79 1.76 1r3dA1 LYS 195 HG2 -0.26 -0.05 -0.05 -0.04 1.46 1.05 1r3dA1 LYS 195 HG3 -0.12 -0.18 -0.08 -0.04 1.46 1.04 1r3dA1 LYS 195 HD2 0.04 0.08 -0.05 -0.04 1.69 1.73 1r3dA1 LYS 195 HD3 -0.05 0.01 0.01 -0.04 1.68 1.61 1r3dA1 LYS 195 HE2 -0.39 -0.10 -0.01 -0.04 2.99 2.45 1r3dA1 LYS 195 HE3 0.00 -0.02 0.04 -0.04 2.99 2.97 1r3dA1 GLN 196 H 0.05 0.36 -0.35 -0.55 8.47 7.98 1r3dA1 GLN 196 HA 0.08 0.16 0.48 -0.75 4.36 4.33 1r3dA1 GLN 196 HB2 0.07 -0.04 0.05 -0.04 2.15 2.19 1r3dA1 GLN 196 HB3 0.09 -0.14 0.13 -0.04 2.02 2.06 1r3dA1 GLN 196 HG2 0.16 0.41 -0.15 -0.04 2.40 2.78 1r3dA1 GLN 196 HG3 0.17 0.01 0.02 -0.04 2.39 2.56 1r3dA1 GLN 196 HE21 0.18 0.37 -0.12 -0.04 6.97 7.35 1r3dA1 GLN 196 HE22 0.18 0.25 -0.54 -0.04 7.69 7.54 1r3dA1 PRO 197 HA 0.10 -0.00 0.58 -0.51 4.44 4.61 1r3dA1 PRO 197 HB2 0.07 0.08 -0.06 -0.04 2.28 2.33 1r3dA1 PRO 197 HB3 0.07 -0.02 0.11 -0.04 2.02 2.14 1r3dA1 PRO 197 HG2 0.14 0.03 0.05 -0.04 2.03 2.21 1r3dA1 PRO 197 HG3 0.12 0.03 0.07 -0.04 2.03 2.21 1r3dA1 PRO 197 HD2 0.21 0.07 0.26 -0.04 3.68 4.18 1r3dA1 PRO 197 HD3 0.12 0.22 0.22 -0.04 3.65 4.17 1r3dA1 TYR 198 H 0.21 0.05 0.14 -0.55 8.29 8.15 1r3dA1 TYR 198 HA 0.11 0.18 0.60 -0.75 4.56 4.71 1r3dA1 TYR 198 HB2 0.05 0.09 0.02 -0.04 3.06 3.18 1r3dA1 TYR 198 HB3 0.03 -0.04 0.13 -0.04 2.98 3.07 1r3dA1 TYR 198 HD2 0.07 0.03 -0.25 -0.04 7.15 6.95 1r3dA1 TYR 198 HE2 0.05 0.03 -0.07 -0.04 6.85 6.82 1r3dA1 LEU 199 H -0.24 0.62 0.34 -0.55 8.37 8.54 1r3dA1 LEU 199 HA -0.06 0.15 0.54 -0.75 4.35 4.22 1r3dA1 LEU 199 HB2 0.08 -0.04 0.10 -0.04 1.64 1.74 1r3dA1 LEU 199 HB3 0.03 -0.08 0.07 -0.04 1.64 1.62 1r3dA1 LEU 199 HG 0.10 0.29 0.08 -0.04 1.64 2.07 1r3dA1 LEU 199 HD13 0.17 -0.00 0.03 -0.04 0.93 1.09 1r3dA1 LEU 199 HD23 0.06 -0.04 -0.05 -0.04 0.89 0.82 1r3dA1 LEU 200 H -0.86 0.08 -0.04 -0.55 8.37 7.00 1r3dA1 LEU 200 HA -0.30 0.06 0.12 -0.75 4.35 3.48 1r3dA1 LEU 200 HB2 -0.81 -0.07 0.09 -0.04 1.64 0.81 1r3dA1 LEU 200 HB3 -0.42 0.02 0.04 -0.04 1.64 1.24 1r3dA1 LEU 200 HG -0.29 0.04 -0.13 -0.04 1.64 1.22 1r3dA1 LEU 200 HD13 -0.82 0.01 0.02 -0.04 0.93 0.10 1r3dA1 LEU 200 HD23 -0.44 0.04 0.05 -0.04 0.89 0.49 1r3dA1 PRO 201 HA -0.05 0.11 0.52 -0.51 4.44 4.51 1r3dA1 PRO 201 HB2 0.01 0.05 -0.00 -0.04 2.28 2.30 1r3dA1 PRO 201 HB3 0.01 0.03 0.04 -0.04 2.02 2.06 1r3dA1 PRO 201 HG2 0.14 0.05 -0.01 -0.04 2.03 2.17 1r3dA1 PRO 201 HG3 0.10 0.03 0.00 -0.04 2.03 2.12 1r3dA1 PRO 201 HD2 -0.10 0.21 -0.27 -0.04 3.68 3.47 1r3dA1 PRO 201 HD3 -0.23 -0.02 0.00 -0.04 3.65 3.36 1r3dA1 ALA 202 H -0.05 0.19 -0.20 -0.55 8.40 7.79 1r3dA1 ALA 202 HA -0.02 0.03 0.34 -0.75 4.34 3.94 1r3dA1 ALA 202 HB3 -0.03 0.04 0.11 -0.04 1.41 1.49 1r3dA1 LEU 203 H -0.05 0.41 -0.19 -0.55 8.37 7.99 1r3dA1 LEU 203 HA 0.01 0.03 0.33 -0.75 4.35 3.98 1r3dA1 LEU 203 HB2 -0.06 0.06 0.06 -0.04 1.64 1.67 1r3dA1 LEU 203 HB3 0.03 -0.01 -0.10 -0.04 1.64 1.52 1r3dA1 LEU 203 HG 0.02 0.19 -0.05 -0.04 1.64 1.76 1r3dA1 LEU 203 HD13 0.16 -0.03 -0.17 -0.04 0.93 0.85 1r3dA1 LEU 203 HD23 0.08 -0.00 -0.17 -0.04 0.89 0.75 1r3dA1 GLN 204 H -0.06 0.59 -0.02 -0.55 8.47 8.43 1r3dA1 GLN 204 HA -0.02 0.03 0.45 -0.75 4.36 4.06 1r3dA1 GLN 204 HB2 -0.05 0.06 0.18 -0.04 2.15 2.29 1r3dA1 GLN 204 HB3 -0.03 -0.06 0.01 -0.04 2.02 1.89 1r3dA1 GLN 204 HG2 -0.06 0.00 0.03 -0.04 2.40 2.34 1r3dA1 GLN 204 HG3 -0.11 -0.02 0.05 -0.04 2.39 2.26 1r3dA1 GLN 204 HE21 -0.07 -0.11 -0.01 -0.04 6.97 6.74 1r3dA1 GLN 204 HE22 -0.08 0.05 0.05 -0.04 7.69 7.68 1r3dA1 ALA 205 H -0.01 0.28 -0.62 -0.55 8.40 7.50 1r3dA1 ALA 205 HA -0.00 0.05 0.53 -0.75 4.34 4.16 1r3dA1 ALA 205 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.42 1r3dA1 LEU 206 H 0.01 0.39 -0.25 -0.55 8.37 7.96 1r3dA1 LEU 206 HA 0.01 -0.04 0.51 -0.75 4.35 4.08 1r3dA1 LEU 206 HB2 0.03 0.22 0.11 -0.04 1.64 1.95 1r3dA1 LEU 206 HB3 0.03 -0.19 0.04 -0.04 1.64 1.47 1r3dA1 LEU 206 HG 0.01 0.23 0.08 -0.04 1.64 1.92 1r3dA1 LEU 206 HD13 0.04 -0.02 -0.14 -0.04 0.93 0.77 1r3dA1 LEU 206 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 1r3dA1 LYS 207 H 0.01 0.06 0.18 -0.55 8.42 8.11 1r3dA1 LYS 207 HA 0.01 0.13 0.57 -0.75 4.32 4.29 1r3dA1 LYS 207 HB2 0.01 -0.04 0.10 -0.04 1.87 1.90 1r3dA1 LYS 207 HB3 0.01 -0.00 0.05 -0.04 1.79 1.81 1r3dA1 LYS 207 HG2 0.01 0.01 0.04 -0.04 1.46 1.47 1r3dA1 LYS 207 HG3 0.01 0.03 0.07 -0.04 1.46 1.53 1r3dA1 LYS 207 HD2 0.01 -0.00 0.04 -0.04 1.69 1.69 1r3dA1 LYS 207 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 1r3dA1 LYS 207 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 1r3dA1 LYS 207 HE3 0.01 0.01 0.03 -0.04 2.99 3.00 1r3dA1 LEU 208 H 0.02 -0.07 -0.15 -0.55 8.37 7.63 1r3dA1 LEU 208 HA 0.02 0.12 0.34 -0.75 4.35 4.08 1r3dA1 LEU 208 HB2 0.03 -0.06 -0.01 -0.04 1.64 1.57 1r3dA1 LEU 208 HB3 0.04 -0.03 -0.13 -0.04 1.64 1.47 1r3dA1 LEU 208 HG 0.02 0.16 -0.40 -0.04 1.64 1.38 1r3dA1 LEU 208 HD13 0.01 -0.02 -0.34 -0.04 0.93 0.53 1r3dA1 LEU 208 HD23 0.03 -0.03 -0.25 -0.04 0.89 0.60 1r3dA1 PRO 209 HA 0.04 0.06 0.62 -0.51 4.44 4.66 1r3dA1 PRO 209 HB2 0.03 -0.05 -0.00 -0.04 2.28 2.22 1r3dA1 PRO 209 HB3 0.03 0.00 0.11 -0.04 2.02 2.12 1r3dA1 PRO 209 HG2 0.01 0.11 0.29 -0.04 2.03 2.40 1r3dA1 PRO 209 HG3 0.01 0.03 0.14 -0.04 2.03 2.17 1r3dA1 PRO 209 HD2 0.01 0.08 0.12 -0.04 3.68 3.85 1r3dA1 PRO 209 HD3 0.01 0.17 0.21 -0.04 3.65 4.01 1r3dA1 ILE 210 H 0.07 0.25 0.20 -0.55 8.25 8.22 1r3dA1 ILE 210 HA 0.08 0.20 0.95 -0.75 4.18 4.66 1r3dA1 ILE 210 HB 0.09 0.02 0.09 -0.04 1.89 2.05 1r3dA1 ILE 210 HG12 0.07 -0.07 -0.17 -0.04 1.49 1.28 1r3dA1 ILE 210 HG13 0.06 0.12 -0.62 -0.04 1.21 0.72 1r3dA1 ILE 210 HG23 0.14 -0.04 -0.22 -0.04 0.93 0.77 1r3dA1 ILE 210 HD13 0.07 0.01 -0.11 -0.04 0.88 0.81 1r3dA1 HIS 211 H 0.15 0.71 0.34 -0.55 8.41 9.06 1r3dA1 HIS 211 HA 0.12 0.30 0.96 -0.75 4.63 5.25 1r3dA1 HIS 211 HB2 0.02 0.03 -0.14 -0.04 3.26 3.13 1r3dA1 HIS 211 HB3 0.00 -0.02 0.09 -0.04 3.20 3.23 1r3dA1 HIS 211 HD2 -0.03 -0.11 -0.30 -0.04 6.97 6.48 1r3dA1 HIS 211 HE1 -0.01 0.02 -0.31 -0.04 7.75 7.41 1r3dA1 TYR 212 H -0.07 0.74 0.36 -0.55 8.29 8.78 1r3dA1 TYR 212 HA 0.03 0.20 0.96 -0.75 4.56 5.00 1r3dA1 TYR 212 HB2 0.09 0.06 0.03 -0.04 3.06 3.19 1r3dA1 TYR 212 HB3 0.05 -0.02 0.08 -0.04 2.98 3.05 1r3dA1 TYR 212 HD2 0.09 -0.00 -0.17 -0.04 7.15 7.02 1r3dA1 TYR 212 HE2 -0.15 0.03 -0.05 -0.04 6.85 6.63 1r3dA1 VAL 213 H -0.40 0.70 0.47 -0.55 8.24 8.46 1r3dA1 VAL 213 HA 0.11 0.27 1.12 -0.75 4.13 4.87 1r3dA1 VAL 213 HB 0.11 -0.12 0.08 -0.04 2.12 2.15 1r3dA1 VAL 213 HG13 0.18 -0.02 -0.15 -0.04 0.97 0.94 1r3dA1 VAL 213 HG23 0.00 0.03 -0.24 -0.04 0.95 0.70 1r3dA1 CYS 214 H 0.19 0.75 0.36 -0.55 8.50 9.26 1r3dA1 CYS 214 HA 0.12 0.07 0.81 -0.75 4.58 4.82 1r3dA1 CYS 214 HB2 0.23 -0.10 -0.11 -0.04 2.97 2.96 1r3dA1 CYS 214 HB3 0.38 0.05 -0.21 -0.04 2.97 3.15 1r3dA1 GLY 215 H 0.12 0.11 0.08 -0.55 8.43 8.19 1r3dA1 GLY 215 HA2 0.09 0.16 0.85 -0.51 4.01 4.60 1r3dA1 GLY 215 HA3 0.09 0.16 0.03 -0.51 4.01 3.77 1r3dA1 GLU 216 H 0.08 0.70 0.16 -0.55 8.60 8.99 1r3dA1 GLU 216 HA 0.09 0.07 0.19 -0.75 4.29 3.89 1r3dA1 GLU 216 HB2 0.06 0.03 0.00 -0.04 2.09 2.14 1r3dA1 GLU 216 HB3 0.07 0.04 -0.18 -0.04 1.99 1.88 1r3dA1 GLU 216 HG2 0.06 0.12 0.23 -0.04 2.34 2.71 1r3dA1 GLU 216 HG3 0.05 0.04 -0.05 -0.04 2.34 2.34 1r3dA1 GLN 217 H 0.07 0.56 -0.09 -0.55 8.47 8.46 1r3dA1 GLN 217 HA 0.05 0.16 0.52 -0.75 4.36 4.34 1r3dA1 GLN 217 HB2 0.06 -0.05 -0.22 -0.04 2.15 1.90 1r3dA1 GLN 217 HB3 0.05 0.00 0.04 -0.04 2.02 2.08 1r3dA1 GLN 217 HG2 0.04 0.06 -0.05 -0.04 2.40 2.41 1r3dA1 GLN 217 HG3 0.05 -0.10 0.00 -0.04 2.39 2.30 1r3dA1 GLN 217 HE21 0.04 0.12 -0.02 -0.04 6.97 7.07 1r3dA1 GLN 217 HE22 0.04 0.01 -0.06 -0.04 7.69 7.64 1r3dA1 ASP 218 H 0.09 0.54 -0.44 -0.55 8.40 8.05 1r3dA1 ASP 218 HA 0.08 0.13 0.77 -0.75 4.63 4.86 1r3dA1 ASP 218 HB2 0.13 -0.15 -0.04 -0.04 2.71 2.61 1r3dA1 ASP 218 HB3 0.16 0.19 0.14 -0.04 2.70 3.15 1r3dA1 SER 219 H 0.05 0.29 0.02 -0.55 8.46 8.27 1r3dA1 SER 219 HA 0.04 0.16 0.21 -0.75 4.49 4.14 1r3dA1 SER 219 HB2 0.01 0.05 0.02 -0.04 3.95 3.98 1r3dA1 SER 219 HB3 0.02 0.09 0.06 -0.04 3.93 4.07 1r3dA1 LYS 220 H 0.03 0.05 -0.15 -0.55 8.42 7.80 1r3dA1 LYS 220 HA -0.11 0.13 0.40 -0.75 4.32 3.99 1r3dA1 LYS 220 HB2 -0.06 0.02 0.08 -0.04 1.87 1.87 1r3dA1 LYS 220 HB3 -0.01 -0.07 0.07 -0.04 1.79 1.74 1r3dA1 LYS 220 HG2 -0.73 0.02 -0.19 -0.04 1.46 0.52 1r3dA1 LYS 220 HG3 -0.23 0.04 0.02 -0.04 1.46 1.25 1r3dA1 LYS 220 HD2 -0.08 0.01 0.01 -0.04 1.69 1.58 1r3dA1 LYS 220 HD3 -0.06 -0.04 -0.01 -0.04 1.68 1.53 1r3dA1 LYS 220 HE2 -0.09 0.01 -0.03 -0.04 2.99 2.83 1r3dA1 LYS 220 HE3 -0.09 0.03 -0.02 -0.04 2.99 2.86 1r3dA1 PHE 221 H 0.27 0.07 -0.14 -0.55 8.34 7.99 1r3dA1 PHE 221 HA -0.04 0.11 0.56 -0.75 4.62 4.50 1r3dA1 PHE 221 HB2 0.16 -0.02 0.13 -0.04 3.15 3.38 1r3dA1 PHE 221 HB3 0.17 0.05 0.10 -0.04 3.06 3.34 1r3dA1 PHE 221 HD2 0.03 -0.02 -0.07 -0.04 7.28 7.18 1r3dA1 PHE 221 HE2 -0.08 -0.03 -0.20 -0.04 7.38 7.04 1r3dA1 PHE 221 HZ 0.07 -0.00 -0.03 -0.04 7.32 7.32 1r3dA1 GLN 222 H 0.12 0.56 -0.11 -0.55 8.47 8.49 1r3dA1 GLN 222 HA 0.06 0.03 0.51 -0.75 4.36 4.20 1r3dA1 GLN 222 HB2 0.09 0.14 0.04 -0.04 2.15 2.38 1r3dA1 GLN 222 HB3 0.04 0.05 0.05 -0.04 2.02 2.13 1r3dA1 GLN 222 HG2 0.10 -0.05 -0.05 -0.04 2.40 2.36 1r3dA1 GLN 222 HG3 0.08 0.03 -0.07 -0.04 2.39 2.40 1r3dA1 GLN 222 HE21 0.05 0.02 -0.09 -0.04 6.97 6.91 1r3dA1 GLN 222 HE22 0.12 -0.00 -0.07 -0.04 7.69 7.70 1r3dA1 GLN 223 H -0.04 0.44 -0.22 -0.55 8.47 8.11 1r3dA1 GLN 223 HA -0.07 0.05 0.47 -0.75 4.36 4.06 1r3dA1 GLN 223 HB2 -0.05 0.04 0.12 -0.04 2.15 2.22 1r3dA1 GLN 223 HB3 -0.09 0.09 0.15 -0.04 2.02 2.13 1r3dA1 GLN 223 HG2 -0.05 -0.01 0.04 -0.04 2.40 2.35 1r3dA1 GLN 223 HG3 -0.05 -0.03 -0.00 -0.04 2.39 2.27 1r3dA1 GLN 223 HE21 -0.05 0.02 -0.07 -0.04 6.97 6.83 1r3dA1 GLN 223 HE22 -0.05 0.01 -0.03 -0.04 7.69 7.58 1r3dA1 LEU 224 H -0.17 0.36 -0.11 -0.55 8.37 7.90 1r3dA1 LEU 224 HA -0.10 0.05 0.46 -0.75 4.35 4.02 1r3dA1 LEU 224 HB2 -0.26 0.03 0.15 -0.04 1.64 1.51 1r3dA1 LEU 224 HB3 -0.23 0.01 -0.00 -0.04 1.64 1.38 1r3dA1 LEU 224 HG -0.40 0.20 0.09 -0.04 1.64 1.49 1r3dA1 LEU 224 HD13 -1.03 -0.05 -0.04 -0.04 0.93 -0.23 1r3dA1 LEU 224 HD23 -0.17 -0.01 0.00 -0.04 0.89 0.67 1r3dA1 ALA 225 H -0.21 0.48 -0.27 -0.55 8.40 7.86 1r3dA1 ALA 225 HA -0.58 0.03 0.33 -0.75 4.34 3.37 1r3dA1 ALA 225 HB3 -0.30 0.01 0.03 -0.04 1.41 1.10 1r3dA1 GLU 226 H -0.33 0.59 -0.11 -0.55 8.60 8.20 1r3dA1 GLU 226 HA -0.56 0.03 0.27 -0.75 4.29 3.28 1r3dA1 GLU 226 HB2 -0.14 0.04 0.11 -0.04 2.09 2.06 1r3dA1 GLU 226 HB3 -0.11 0.01 0.12 -0.04 1.99 1.97 1r3dA1 GLU 226 HG2 0.00 0.02 -0.06 -0.04 2.34 2.26 1r3dA1 GLU 226 HG3 0.11 -0.02 0.02 -0.04 2.34 2.41 1r3dA1 SER 227 H -0.15 0.46 -0.29 -0.55 8.46 7.94 1r3dA1 SER 227 HA -0.06 0.07 0.52 -0.75 4.49 4.26 1r3dA1 SER 227 HB2 -0.05 -0.07 0.11 -0.04 3.95 3.89 1r3dA1 SER 227 HB3 -0.06 -0.07 0.07 -0.04 3.93 3.82 1r3dA1 SER 228 H -0.18 0.39 -0.39 -0.55 8.46 7.73 1r3dA1 SER 228 HA -0.25 0.01 0.39 -0.75 4.49 3.89 1r3dA1 SER 228 HB2 -0.52 -0.08 0.05 -0.04 3.95 3.37 1r3dA1 SER 228 HB3 -0.14 0.17 0.14 -0.04 3.93 4.06 1r3dA1 GLY 229 H -0.07 0.24 -0.19 -0.55 8.43 7.87 1r3dA1 GLY 229 HA2 0.00 -0.02 0.28 -0.51 4.01 3.76 1r3dA1 GLY 229 HA3 -0.04 0.08 0.45 -0.51 4.01 3.99 1r3dA1 LEU 230 H -0.04 -0.02 -0.43 -0.55 8.37 7.33 1r3dA1 LEU 230 HA 0.04 0.16 0.74 -0.75 4.35 4.53 1r3dA1 LEU 230 HB2 0.06 -0.10 -0.05 -0.04 1.64 1.51 1r3dA1 LEU 230 HB3 0.10 0.16 0.04 -0.04 1.64 1.90 1r3dA1 LEU 230 HG -0.12 0.03 -0.16 -0.04 1.64 1.35 1r3dA1 LEU 230 HD13 0.14 -0.03 -0.10 -0.04 0.93 0.89 1r3dA1 LEU 230 HD23 0.00 0.03 -0.06 -0.04 0.89 0.82 1r3dA1 SER 231 H 0.09 0.20 0.20 -0.55 8.46 8.42 1r3dA1 SER 231 HA 0.11 0.05 0.63 -0.75 4.49 4.53 1r3dA1 SER 231 HB2 0.13 -0.02 0.13 -0.04 3.95 4.15 1r3dA1 SER 231 HB3 0.12 0.05 0.19 -0.04 3.93 4.25 1r3dA1 TYR 232 H -0.05 0.22 0.24 -0.55 8.29 8.14 1r3dA1 TYR 232 HA -0.56 0.21 0.85 -0.75 4.56 4.31 1r3dA1 TYR 232 HB2 0.07 -0.01 -0.01 -0.04 3.06 3.06 1r3dA1 TYR 232 HB3 0.01 0.08 -0.27 -0.04 2.98 2.75 1r3dA1 TYR 232 HD2 0.03 0.16 -0.26 -0.04 7.15 7.05 1r3dA1 TYR 232 HE2 0.02 -0.02 -0.09 -0.04 6.85 6.72 1r3dA1 SER 233 H 0.02 0.72 0.40 -0.55 8.46 9.06 1r3dA1 SER 233 HA 0.02 0.13 0.81 -0.75 4.49 4.70 1r3dA1 SER 233 HB2 0.15 -0.06 0.12 -0.04 3.95 4.12 1r3dA1 SER 233 HB3 0.10 -0.03 -0.05 -0.04 3.93 3.90 1r3dA1 GLN 234 H 0.05 0.26 0.06 -0.55 8.47 8.28 1r3dA1 GLN 234 HA 0.19 0.19 0.81 -0.75 4.36 4.80 1r3dA1 GLN 234 HB2 0.33 0.06 -0.12 -0.04 2.15 2.38 1r3dA1 GLN 234 HB3 0.11 0.02 0.11 -0.04 2.02 2.21 1r3dA1 GLN 234 HG2 0.11 -0.07 -0.30 -0.04 2.40 2.10 1r3dA1 GLN 234 HG3 0.15 -0.03 -0.26 -0.04 2.39 2.22 1r3dA1 GLN 234 HE21 0.09 0.03 -0.05 -0.04 6.97 7.00 1r3dA1 GLN 234 HE22 0.08 -0.07 -0.08 -0.04 7.69 7.58 1r3dA1 VAL 235 H 0.11 0.68 0.25 -0.55 8.24 8.73 1r3dA1 VAL 235 HA 0.06 0.12 0.59 -0.75 4.13 4.15 1r3dA1 VAL 235 HB 0.09 -0.07 0.08 -0.04 2.12 2.17 1r3dA1 VAL 235 HG13 0.06 0.06 -0.17 -0.04 0.97 0.89 1r3dA1 VAL 235 HG23 0.10 0.02 -0.17 -0.04 0.95 0.86 1r3dA1 ALA 236 H 0.04 0.19 0.20 -0.55 8.40 8.29 1r3dA1 ALA 236 HA 0.05 -0.02 0.47 -0.75 4.34 4.08 1r3dA1 ALA 236 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 1r3dA1 GLN 237 H 0.04 0.10 0.18 -0.55 8.47 8.25 1r3dA1 GLN 237 HA 0.04 0.00 0.32 -0.75 4.36 3.97 1r3dA1 GLN 237 HB2 0.03 0.15 -0.23 -0.04 2.15 2.06 1r3dA1 GLN 237 HB3 0.02 0.03 0.15 -0.04 2.02 2.17 1r3dA1 GLN 237 HG2 0.03 -0.09 -0.09 -0.04 2.40 2.20 1r3dA1 GLN 237 HG3 0.02 0.05 -0.04 -0.04 2.39 2.37 1r3dA1 GLN 237 HE21 0.02 0.02 0.01 -0.04 6.97 6.99 1r3dA1 GLN 237 HE22 0.02 -0.01 0.02 -0.04 7.69 7.68 1r3dA1 ALA 238 H 0.05 0.16 0.02 -0.55 8.40 8.08 1r3dA1 ALA 238 HA 0.04 0.10 0.44 -0.75 4.34 4.17 1r3dA1 ALA 238 HB3 0.05 0.05 -0.17 -0.04 1.41 1.30 1r3dA1 GLY 239 H 0.06 0.14 -0.09 -0.55 8.43 8.00 1r3dA1 GLY 239 HA2 0.08 0.10 0.68 -0.51 4.01 4.35 1r3dA1 GLY 239 HA3 0.09 0.05 0.33 -0.51 4.01 3.98 1r3dA1 HIS 240 H 0.14 0.49 0.23 -0.55 8.41 8.72 1r3dA1 HIS 240 HA -0.02 0.03 0.40 -0.75 4.63 4.29 1r3dA1 HIS 240 HB2 -0.22 0.13 0.23 -0.04 3.26 3.36 1r3dA1 HIS 240 HB3 -0.10 -0.00 0.06 -0.04 3.20 3.12 1r3dA1 HIS 240 HD2 -0.04 0.01 -0.07 -0.04 6.97 6.82 1r3dA1 HIS 240 HE1 -2.15 0.14 0.15 -0.04 7.75 5.85 1r3dA1 ASN 241 H 0.14 0.10 -0.17 -0.55 8.53 8.06 1r3dA1 ASN 241 HA -0.37 0.17 0.49 -0.75 4.76 4.30 1r3dA1 ASN 241 HB2 -0.52 0.00 0.07 -0.04 2.88 2.39 1r3dA1 ASN 241 HB3 0.11 0.07 -0.01 -0.04 2.79 2.93 1r3dA1 ASN 241 HD21 0.05 0.06 -0.01 -0.04 7.03 7.09 1r3dA1 ASN 241 HD22 0.22 0.05 0.01 -0.04 7.74 7.97 1r3dA1 VAL 242 H -0.12 0.48 -0.09 -0.55 8.24 7.96 1r3dA1 VAL 242 HA -0.04 0.02 0.26 -0.75 4.13 3.63 1r3dA1 VAL 242 HB 0.17 0.02 -0.05 -0.04 2.12 2.22 1r3dA1 VAL 242 HG13 0.19 0.03 -0.20 -0.04 0.97 0.95 1r3dA1 VAL 242 HG23 0.07 0.05 -0.27 -0.04 0.95 0.76 1r3dA1 HIS 243 H -0.56 0.12 -0.21 -0.55 8.41 7.21 1r3dA1 HIS 243 HA -0.30 0.09 0.18 -0.75 4.63 3.84 1r3dA1 HIS 243 HB2 -0.53 0.05 0.00 -0.04 3.26 2.75 1r3dA1 HIS 243 HB3 -1.27 0.02 -0.03 -0.04 3.20 1.88 1r3dA1 HIS 243 HD2 -1.03 0.20 -0.31 -0.04 6.97 5.78 1r3dA1 HIS 243 HE1 -2.12 -0.04 -0.06 -0.04 7.75 5.48 1r3dA1 HIS 244 H -0.76 0.10 -0.56 -0.55 8.41 6.65 1r3dA1 HIS 244 HA -0.21 0.19 0.73 -0.75 4.63 4.58 1r3dA1 HIS 244 HB2 -0.37 0.03 0.09 -0.04 3.26 2.97 1r3dA1 HIS 244 HB3 -0.21 0.01 -0.07 -0.04 3.20 2.89 1r3dA1 HIS 244 HD2 -0.17 0.10 0.04 -0.04 6.97 6.89 1r3dA1 HIS 244 HE1 -0.15 -0.02 -0.02 -0.04 7.75 7.51 1r3dA1 GLU 245 H -0.10 0.28 0.01 -0.55 8.60 8.23 1r3dA1 GLU 245 HA -0.02 0.08 0.40 -0.75 4.29 4.00 1r3dA1 GLU 245 HB2 -0.01 -0.05 0.10 -0.04 2.09 2.09 1r3dA1 GLU 245 HB3 0.01 0.13 0.09 -0.04 1.99 2.18 1r3dA1 GLU 245 HG2 -0.00 0.03 -0.03 -0.04 2.34 2.30 1r3dA1 GLU 245 HG3 -0.01 0.05 0.01 -0.04 2.34 2.35 1r3dA1 GLN 246 H -0.02 0.69 -0.11 -0.55 8.47 8.49 1r3dA1 GLN 246 HA 0.01 0.18 0.81 -0.75 4.36 4.61 1r3dA1 GLN 246 HB2 0.06 -0.03 0.07 -0.04 2.15 2.21 1r3dA1 GLN 246 HB3 0.03 -0.14 0.11 -0.04 2.02 1.98 1r3dA1 GLN 246 HG2 0.02 -0.08 -0.46 -0.04 2.40 1.84 1r3dA1 GLN 246 HG3 0.04 0.02 -0.20 -0.04 2.39 2.21 1r3dA1 GLN 246 HE21 0.02 -0.14 0.03 -0.04 6.97 6.84 1r3dA1 GLN 246 HE22 0.02 0.70 0.15 -0.04 7.69 8.52 1r3dA1 PRO 247 HA 0.12 0.01 0.31 -0.51 4.44 4.37 1r3dA1 PRO 247 HB2 0.22 0.09 -0.33 -0.04 2.28 2.21 1r3dA1 PRO 247 HB3 0.11 0.18 -0.02 -0.04 2.02 2.25 1r3dA1 PRO 247 HG2 0.09 -0.03 -0.02 -0.04 2.03 2.03 1r3dA1 PRO 247 HG3 0.09 0.09 -0.03 -0.04 2.03 2.14 1r3dA1 PRO 247 HD2 0.02 0.17 -0.16 -0.04 3.68 3.68 1r3dA1 PRO 247 HD3 0.02 0.28 -0.54 -0.04 3.65 3.37 1r3dA1 GLN 248 H -0.16 0.13 -0.31 -0.55 8.47 7.59 1r3dA1 GLN 248 HA -0.63 0.13 0.39 -0.75 4.36 3.50 1r3dA1 GLN 248 HB2 -0.70 0.04 0.04 -0.04 2.15 1.49 1r3dA1 GLN 248 HB3 -0.19 -0.04 0.05 -0.04 2.02 1.80 1r3dA1 GLN 248 HG2 -0.12 0.00 -0.17 -0.04 2.40 2.06 1r3dA1 GLN 248 HG3 -0.26 0.05 0.01 -0.04 2.39 2.15 1r3dA1 GLN 248 HE21 0.02 0.00 -0.03 -0.04 6.97 6.92 1r3dA1 GLN 248 HE22 -0.01 0.02 -0.05 -0.04 7.69 7.60 1r3dA1 ALA 249 H -0.03 0.10 -0.17 -0.55 8.40 7.75 1r3dA1 ALA 249 HA -0.02 0.09 0.40 -0.75 4.34 4.06 1r3dA1 ALA 249 HB3 0.03 0.02 0.02 -0.04 1.41 1.44 1r3dA1 PHE 250 H 0.18 0.49 -0.27 -0.55 8.34 8.19 1r3dA1 PHE 250 HA 0.04 0.03 0.40 -0.75 4.62 4.34 1r3dA1 PHE 250 HB2 0.06 -0.01 -0.20 -0.04 3.15 2.96 1r3dA1 PHE 250 HB3 0.10 0.11 -0.01 -0.04 3.06 3.21 1r3dA1 PHE 250 HD2 0.12 0.02 -0.24 -0.04 7.28 7.13 1r3dA1 PHE 250 HE2 0.10 0.02 -0.13 -0.04 7.38 7.33 1r3dA1 PHE 250 HZ 0.17 0.03 -0.16 -0.04 7.32 7.32 1r3dA1 ALA 251 H 0.16 0.56 -0.13 -0.55 8.40 8.44 1r3dA1 ALA 251 HA 0.11 0.01 0.38 -0.75 4.34 4.09 1r3dA1 ALA 251 HB3 0.12 0.03 0.04 -0.04 1.41 1.55 1r3dA1 LYS 252 H -0.02 0.45 -0.28 -0.55 8.42 8.02 1r3dA1 LYS 252 HA -0.06 0.06 0.47 -0.75 4.32 4.03 1r3dA1 LYS 252 HB2 -0.03 0.03 0.08 -0.04 1.87 1.90 1r3dA1 LYS 252 HB3 -0.04 0.11 0.09 -0.04 1.79 1.91 1r3dA1 LYS 252 HG2 -0.04 0.00 -0.14 -0.04 1.46 1.24 1r3dA1 LYS 252 HG3 -0.03 0.01 0.03 -0.04 1.46 1.43 1r3dA1 LYS 252 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.59 1r3dA1 LYS 252 HD3 -0.02 -0.04 -0.03 -0.04 1.68 1.55 1r3dA1 LYS 252 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 1r3dA1 LYS 252 HE3 0.00 0.02 -0.03 -0.04 2.99 2.95 1r3dA1 ILE 253 H -0.13 0.33 -0.30 -0.55 8.25 7.60 1r3dA1 ILE 253 HA -0.16 0.03 0.44 -0.75 4.18 3.74 1r3dA1 ILE 253 HB -0.39 0.12 0.11 -0.04 1.89 1.69 1r3dA1 ILE 253 HG12 -0.07 -0.03 -0.03 -0.04 1.49 1.32 1r3dA1 ILE 253 HG13 -0.09 0.21 0.06 -0.04 1.21 1.35 1r3dA1 ILE 253 HG23 -0.19 -0.01 -0.20 -0.04 0.93 0.49 1r3dA1 ILE 253 HD13 -0.04 -0.06 -0.09 -0.04 0.88 0.66 1r3dA1 VAL 254 H -0.24 0.41 -0.10 -0.55 8.24 7.76 1r3dA1 VAL 254 HA -0.17 0.03 0.39 -0.75 4.13 3.63 1r3dA1 VAL 254 HB -0.06 0.06 0.06 -0.04 2.12 2.14 1r3dA1 VAL 254 HG13 -0.07 0.00 -0.16 -0.04 0.97 0.70 1r3dA1 VAL 254 HG23 -0.17 0.01 -0.08 -0.04 0.95 0.68 1r3dA1 GLN 255 H -0.13 0.56 -0.21 -0.55 8.47 8.14 1r3dA1 GLN 255 HA -0.25 0.03 0.32 -0.75 4.36 3.71 1r3dA1 GLN 255 HB2 -0.14 0.03 0.06 -0.04 2.15 2.06 1r3dA1 GLN 255 HB3 -0.18 0.05 0.10 -0.04 2.02 1.95 1r3dA1 GLN 255 HG2 -1.00 -0.02 -0.21 -0.04 2.40 1.13 1r3dA1 GLN 255 HG3 -0.39 -0.01 -0.02 -0.04 2.39 1.93 1r3dA1 GLN 255 HE21 0.04 -0.06 -0.09 -0.04 6.97 6.82 1r3dA1 GLN 255 HE22 -0.02 0.02 -0.10 -0.04 7.69 7.55 1r3dA1 ALA 256 H -0.18 0.43 -0.33 -0.55 8.40 7.78 1r3dA1 ALA 256 HA -0.09 -0.04 0.21 -0.75 4.34 3.67 1r3dA1 ALA 256 HB3 -0.11 0.02 0.10 -0.04 1.41 1.38 1r3dA1 ILE 258 HA -0.04 -0.09 0.26 -0.75 4.18 3.56 1r3dA1 ILE 258 HB -0.18 0.06 0.08 -0.04 1.89 1.81 1r3dA1 ILE 258 HG12 -0.04 -0.04 -0.06 -0.04 1.49 1.31 1r3dA1 ILE 258 HG13 -0.08 0.07 0.00 -0.04 1.21 1.16 1r3dA1 ILE 258 HG23 -0.00 -0.00 -0.15 -0.04 0.93 0.73 1r3dA1 ILE 258 HD13 -0.06 -0.03 -0.22 -0.04 0.88 0.53 1r3dA1 HIS 259 H -0.17 0.85 -0.49 -0.55 8.41 8.05 1r3dA1 HIS 259 HA -0.02 0.04 0.43 -0.75 4.63 4.32 1r3dA1 HIS 259 HB2 -0.04 0.13 0.12 -0.04 3.26 3.44 1r3dA1 HIS 259 HB3 -0.03 -0.11 0.04 -0.04 3.20 3.05 1r3dA1 HIS 259 HD2 -0.03 -0.08 -0.09 -0.04 6.97 6.72 1r3dA1 HIS 259 HE1 -0.03 -0.06 -0.02 -0.04 7.75 7.60 1r3dA1 SER 260 H 0.02 0.41 0.21 -0.55 8.46 8.56 1r3dA1 SER 260 HA 0.02 -0.01 0.43 -0.75 4.49 4.18 1r3dA1 SER 260 HB2 -0.01 -0.11 0.09 -0.04 3.95 3.89 1r3dA1 SER 260 HB3 -0.02 0.14 0.10 -0.04 3.93 4.11 1r3dA1 ILE 261 H 0.01 0.46 -0.31 -0.55 8.25 7.86 1r3dA1 ILE 261 HA 0.00 0.19 0.99 -0.75 4.18 4.61 1r3dA1 ILE 261 HB -0.00 -0.05 0.06 -0.04 1.89 1.85 1r3dA1 ILE 261 HG12 -0.01 0.06 0.09 -0.04 1.49 1.58 1r3dA1 ILE 261 HG13 0.00 0.06 -0.11 -0.04 1.21 1.13 1r3dA1 ILE 261 HG23 -0.01 -0.02 -0.18 -0.04 0.93 0.68 1r3dA1 ILE 261 HD13 -0.02 -0.03 -0.12 -0.04 0.88 0.67 1r3dA1 ILE 262 H 0.03 0.49 0.13 -0.55 8.25 8.34 1r3dA1 ILE 262 HA 0.01 0.14 0.89 -0.75 4.18 4.46 1r3dA1 ILE 262 HB 0.01 -0.15 0.05 -0.04 1.89 1.76 1r3dA1 ILE 262 HG12 0.02 0.01 -0.03 -0.04 1.49 1.45 1r3dA1 ILE 262 HG13 0.04 0.06 -0.02 -0.04 1.21 1.25 1r3dA1 ILE 262 HG23 0.01 -0.00 -0.11 -0.04 0.93 0.78 1r3dA1 ILE 262 HD13 0.02 0.03 -0.02 -0.04 0.88 0.87 1r3dA1 ASP 263 H 0.00 0.11 0.07 -0.55 8.40 8.03 1r3dA1 ASP 263 HA -0.01 0.27 0.73 -0.75 4.63 4.87 1r3dA1 ASP 263 HB2 -0.01 -0.01 0.11 -0.04 2.71 2.76 1r3dA1 ASP 263 HB3 -0.01 -0.04 0.09 -0.04 2.70 2.70