============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TYR 1 0.840 8.278 41.611 44.902 -99.200 -91.000 PHE 6 1.000 26.344 31.164 41.079 -99.200 -91.000 TYR 16 0.840 26.110 26.766 44.963 -99.200 -91.000 PHE 19 1.000 22.839 32.199 44.111 -99.200 -91.000 HIS 35 0.900 13.153 21.787 68.746 -99.200 -91.000 PHE 52 1.000 6.140 36.507 44.431 -99.200 -91.000 HIS 60 0.900 32.823 32.008 29.079 -99.200 -91.000 TYR 75 0.840 7.176 25.003 45.974 -99.200 -91.000 TYR 79 0.840 12.250 31.714 32.127 -99.200 -91.000 TYR 86 0.840 8.086 32.311 28.504 -99.200 -91.000 PHE 87 1.000 5.139 35.349 36.053 -99.200 -91.000 PHE 88 1.000 7.720 26.497 36.758 -99.200 -91.000 HIS 89 0.900 -2.400 25.716 36.876 -99.200 -91.000 HIS 101 0.900 1.118 42.644 43.375 -99.200 -91.000 PHE 103 1.000 10.301 38.420 36.619 -99.200 -91.000 TYR 110 0.840 4.329 34.626 26.325 -99.200 -91.000 PHE 112 1.000 6.118 27.987 31.039 -99.200 -91.000 PHE 114 1.000 4.817 23.587 32.033 -99.200 -91.000 TYR 118 0.840 12.104 18.622 42.162 -99.200 -91.000 TYR 147 0.840 19.031 35.397 26.287 -99.200 -91.000 TYR 148 0.840 19.907 31.805 22.869 -99.200 -91.000 TYR 149 0.840 9.767 28.069 26.043 -99.200 -91.000 PHE 163 1.000 11.371 26.249 33.759 -99.200 -91.000 PHE 176 1.000 16.477 19.776 52.516 -99.200 -91.000 TYR 178 0.840 23.677 15.325 52.461 -99.200 -91.000 TYR 189 0.840 36.763 17.966 44.389 -99.200 -91.000 TRP 206 1.040 12.134 22.102 52.971 -99.200 -91.000 TRP6 206 1.020 10.672 23.771 52.146 -99.200 -91.000 PHE 221 1.000 11.567 14.543 63.692 -99.200 -91.000 PHE 235 1.000 19.421 8.734 57.313 -99.200 -91.000 TYR 238 0.840 14.067 6.530 65.083 -99.200 -91.000 TYR 252 0.840 4.113 29.543 60.559 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2r3dA1 TYR 6 HA 0.04 0.06 0.23 -0.75 4.56 4.14 2r3dA1 TYR 6 HB2 0.04 -0.13 -0.08 -0.04 3.06 2.84 2r3dA1 TYR 6 HB3 0.08 0.09 -0.24 -0.04 2.98 2.86 2r3dA1 TYR 6 HD2 0.02 0.05 -0.01 -0.04 7.15 7.18 2r3dA1 TYR 6 HE2 0.06 0.04 -0.15 -0.04 6.85 6.76 2r3dA1 PRO 7 HA 0.09 -0.02 0.44 -0.51 4.44 4.44 2r3dA1 PRO 7 HB2 0.09 -0.02 0.08 -0.04 2.28 2.38 2r3dA1 PRO 7 HB3 0.07 0.01 0.10 -0.04 2.02 2.16 2r3dA1 PRO 7 HG2 0.09 0.11 0.12 -0.04 2.03 2.31 2r3dA1 PRO 7 HG3 0.08 -0.01 0.12 -0.04 2.03 2.18 2r3dA1 PRO 7 HD2 0.21 0.29 0.29 -0.04 3.68 4.43 2r3dA1 PRO 7 HD3 0.20 0.14 0.24 -0.04 3.65 4.18 2r3dA1 ILE 8 H 0.09 0.15 0.24 -0.55 8.25 8.18 2r3dA1 ILE 8 HA 0.13 0.30 1.13 -0.75 4.18 4.99 2r3dA1 ILE 8 HB 0.12 0.08 -0.01 -0.04 1.89 2.04 2r3dA1 ILE 8 HG12 0.12 -0.04 -0.38 -0.04 1.49 1.14 2r3dA1 ILE 8 HG13 0.14 -0.01 -0.10 -0.04 1.21 1.21 2r3dA1 ILE 8 HG23 0.08 -0.02 0.06 -0.04 0.93 1.02 2r3dA1 ILE 8 HD13 0.11 -0.02 -0.09 -0.04 0.88 0.84 2r3dA1 ILE 9 H 0.16 0.73 0.41 -0.55 8.25 9.00 2r3dA1 ILE 9 HA 0.15 0.14 0.95 -0.75 4.18 4.65 2r3dA1 ILE 9 HB 0.22 -0.03 0.09 -0.04 1.89 2.13 2r3dA1 ILE 9 HG12 0.09 -0.01 -0.33 -0.04 1.49 1.20 2r3dA1 ILE 9 HG13 0.04 0.02 -0.22 -0.04 1.21 1.00 2r3dA1 ILE 9 HG23 0.27 0.02 -0.04 -0.04 0.93 1.13 2r3dA1 ILE 9 HD13 0.07 0.05 -0.10 -0.04 0.88 0.86 2r3dA1 ASN 10 H 0.17 0.17 0.18 -0.55 8.53 8.50 2r3dA1 ASN 10 HA 0.12 0.31 1.12 -0.75 4.76 5.56 2r3dA1 ASN 10 HB2 0.08 -0.02 0.08 -0.04 2.88 2.98 2r3dA1 ASN 10 HB3 0.04 -0.01 -0.01 -0.04 2.79 2.76 2r3dA1 ASN 10 HD21 0.07 0.02 -0.10 -0.04 7.03 6.98 2r3dA1 ASN 10 HD22 0.07 0.01 -0.03 -0.04 7.74 7.75 2r3dA1 PHE 11 H 0.01 0.66 0.38 -0.55 8.34 8.83 2r3dA1 PHE 11 HA -0.21 0.09 0.61 -0.75 4.62 4.36 2r3dA1 PHE 11 HB2 -1.69 0.10 -0.11 -0.04 3.15 1.41 2r3dA1 PHE 11 HB3 -0.86 -0.01 -0.04 -0.04 3.06 2.11 2r3dA1 PHE 11 HD2 -0.24 0.02 -0.10 -0.04 7.28 6.92 2r3dA1 PHE 11 HE2 0.04 -0.11 -0.21 -0.04 7.38 7.06 2r3dA1 PHE 11 HZ 0.07 -0.09 -0.06 -0.04 7.32 7.20 2r3dA1 THR 12 H -1.01 0.27 0.16 -0.55 8.28 7.15 2r3dA1 THR 12 HA -0.35 0.34 1.08 -0.75 4.39 4.70 2r3dA1 THR 12 HB -0.19 0.05 -0.10 -0.04 4.32 4.04 2r3dA1 THR 12 HG23 -0.24 0.04 -0.06 -0.04 1.22 0.91 2r3dA1 THR 13 H -0.22 0.52 0.35 -0.55 8.28 8.38 2r3dA1 THR 13 HA -0.20 0.13 0.62 -0.75 4.39 4.19 2r3dA1 THR 13 HB -0.02 0.02 0.17 -0.04 4.32 4.45 2r3dA1 THR 13 HG23 0.08 0.02 -0.04 -0.04 1.22 1.24 2r3dA1 ALA 14 H -0.16 0.07 -0.22 -0.55 8.40 7.54 2r3dA1 ALA 14 HA -0.04 -0.00 0.44 -0.75 4.34 3.99 2r3dA1 ALA 14 HB3 -0.00 0.02 -0.08 -0.04 1.41 1.30 2r3dA1 GLY 15 H -0.08 0.14 0.26 -0.55 8.43 8.20 2r3dA1 GLY 15 HA2 -0.06 0.03 0.33 -0.51 4.01 3.81 2r3dA1 GLY 15 HA3 -0.05 0.05 0.38 -0.51 4.01 3.88 2r3dA1 ALA 16 H -0.07 0.29 -0.37 -0.55 8.40 7.70 2r3dA1 ALA 16 HA -0.02 0.02 0.33 -0.75 4.34 3.91 2r3dA1 ALA 16 HB3 0.05 0.01 0.08 -0.04 1.41 1.51 2r3dA1 THR 17 H 0.11 0.07 0.25 -0.55 8.28 8.17 2r3dA1 THR 17 HA 0.02 0.32 0.88 -0.75 4.39 4.85 2r3dA1 THR 17 HB 0.02 -0.07 0.18 -0.04 4.32 4.42 2r3dA1 THR 17 HG23 0.00 0.11 -0.06 -0.04 1.22 1.23 2r3dA1 VAL 18 H 0.01 0.26 0.16 -0.55 8.24 8.13 2r3dA1 VAL 18 HA 0.10 0.11 0.45 -0.75 4.13 4.04 2r3dA1 VAL 18 HB 0.01 -0.03 0.17 -0.04 2.12 2.23 2r3dA1 VAL 18 HG13 0.04 0.02 -0.05 -0.04 0.97 0.94 2r3dA1 VAL 18 HG23 -0.06 0.06 0.14 -0.04 0.95 1.05 2r3dA1 GLN 19 H 0.06 0.09 -0.13 -0.55 8.47 7.94 2r3dA1 GLN 19 HA 0.07 0.14 0.45 -0.75 4.36 4.26 2r3dA1 GLN 19 HB2 0.04 0.03 0.10 -0.04 2.15 2.27 2r3dA1 GLN 19 HB3 0.05 -0.02 0.07 -0.04 2.02 2.09 2r3dA1 GLN 19 HG2 0.04 0.04 -0.01 -0.04 2.40 2.43 2r3dA1 GLN 19 HG3 0.05 0.01 -0.14 -0.04 2.39 2.27 2r3dA1 GLN 19 HE21 0.03 0.06 0.00 -0.04 6.97 7.02 2r3dA1 GLN 19 HE22 0.04 -0.03 0.02 -0.04 7.69 7.69 2r3dA1 SER 20 H 0.12 0.04 -0.12 -0.55 8.46 7.95 2r3dA1 SER 20 HA 0.14 0.11 0.46 -0.75 4.49 4.45 2r3dA1 SER 20 HB2 0.15 0.07 0.10 -0.04 3.95 4.23 2r3dA1 SER 20 HB3 0.09 0.03 0.14 -0.04 3.93 4.14 2r3dA1 TYR 21 H 0.33 0.54 -0.16 -0.55 8.29 8.45 2r3dA1 TYR 21 HA 0.08 0.05 0.49 -0.75 4.56 4.43 2r3dA1 TYR 21 HB2 0.15 -0.04 0.06 -0.04 3.06 3.20 2r3dA1 TYR 21 HB3 0.07 0.08 0.14 -0.04 2.98 3.24 2r3dA1 TYR 21 HD2 -0.32 -0.01 -0.04 -0.04 7.15 6.73 2r3dA1 TYR 21 HE2 -0.05 0.10 0.04 -0.04 6.85 6.89 2r3dA1 THR 22 H 0.15 0.53 -0.09 -0.55 8.28 8.32 2r3dA1 THR 22 HA -0.12 0.03 0.39 -0.75 4.39 3.94 2r3dA1 THR 22 HB 0.05 0.04 0.22 -0.04 4.32 4.59 2r3dA1 THR 22 HG23 0.00 -0.01 -0.09 -0.04 1.22 1.08 2r3dA1 ASN 23 H 0.07 0.57 -0.09 -0.55 8.53 8.54 2r3dA1 ASN 23 HA 0.02 0.03 0.39 -0.75 4.76 4.45 2r3dA1 ASN 23 HB2 0.12 0.05 0.13 -0.04 2.88 3.14 2r3dA1 ASN 23 HB3 0.07 -0.02 0.05 -0.04 2.79 2.85 2r3dA1 ASN 23 HD21 0.06 -0.09 -0.09 -0.04 7.03 6.87 2r3dA1 ASN 23 HD22 0.08 -0.03 -0.01 -0.04 7.74 7.74 2r3dA1 PHE 24 H 0.18 0.44 -0.23 -0.55 8.34 8.18 2r3dA1 PHE 24 HA 0.01 0.02 0.43 -0.75 4.62 4.33 2r3dA1 PHE 24 HB2 0.17 0.01 0.19 -0.04 3.15 3.48 2r3dA1 PHE 24 HB3 -0.26 0.14 0.28 -0.04 3.06 3.18 2r3dA1 PHE 24 HD2 -0.35 0.04 -0.05 -0.04 7.28 6.88 2r3dA1 PHE 24 HE2 -0.08 0.02 -0.17 -0.04 7.38 7.11 2r3dA1 PHE 24 HZ 0.01 -0.04 -0.14 -0.04 7.32 7.11 2r3dA1 ILE 25 H -0.36 0.65 0.01 -0.55 8.25 7.99 2r3dA1 ILE 25 HA -0.70 0.01 0.42 -0.75 4.18 3.15 2r3dA1 ILE 25 HB -0.36 0.06 0.11 -0.04 1.89 1.66 2r3dA1 ILE 25 HG12 -1.01 0.11 0.09 -0.04 1.49 0.63 2r3dA1 ILE 25 HG13 -0.76 -0.06 -0.02 -0.04 1.21 0.33 2r3dA1 ILE 25 HG23 -0.21 -0.00 -0.22 -0.04 0.93 0.46 2r3dA1 ILE 25 HD13 -0.44 0.02 0.01 -0.04 0.88 0.43 2r3dA1 ARG 26 H -0.15 0.57 -0.22 -0.55 8.46 8.10 2r3dA1 ARG 26 HA -0.09 0.02 0.37 -0.75 4.34 3.89 2r3dA1 ARG 26 HB2 -0.05 0.16 0.16 -0.04 1.90 2.13 2r3dA1 ARG 26 HB3 -0.03 0.08 0.10 -0.04 1.80 1.90 2r3dA1 ARG 26 HG2 -0.01 -0.05 -0.02 -0.04 1.67 1.56 2r3dA1 ARG 26 HG3 -0.03 -0.01 0.05 -0.04 1.67 1.64 2r3dA1 ARG 26 HD2 -0.01 -0.01 0.00 -0.04 3.22 3.16 2r3dA1 ARG 26 HD3 -0.03 0.01 0.01 -0.04 3.22 3.17 2r3dA1 ALA 27 H -0.09 0.52 -0.21 -0.55 8.40 8.07 2r3dA1 ALA 27 HA -0.02 0.01 0.45 -0.75 4.34 4.02 2r3dA1 ALA 27 HB3 0.02 0.02 0.13 -0.04 1.41 1.53 2r3dA1 VAL 28 H -0.28 0.53 -0.10 -0.55 8.24 7.83 2r3dA1 VAL 28 HA -0.11 -0.01 0.33 -0.75 4.13 3.59 2r3dA1 VAL 28 HB -0.35 0.15 0.15 -0.04 2.12 2.03 2r3dA1 VAL 28 HG13 -0.13 -0.02 -0.17 -0.04 0.97 0.61 2r3dA1 VAL 28 HG23 -0.67 0.06 -0.03 -0.04 0.95 0.27 2r3dA1 ARG 29 H -0.14 0.59 -0.14 -0.55 8.46 8.21 2r3dA1 ARG 29 HA -0.06 -0.02 0.35 -0.75 4.34 3.86 2r3dA1 ARG 29 HB2 -0.06 0.12 0.12 -0.04 1.90 2.04 2r3dA1 ARG 29 HB3 -0.04 -0.02 -0.03 -0.04 1.80 1.68 2r3dA1 ARG 29 HG2 -0.07 0.01 0.00 -0.04 1.67 1.57 2r3dA1 ARG 29 HG3 -0.12 0.09 0.05 -0.04 1.67 1.65 2r3dA1 ARG 29 HD2 -0.05 -0.07 -0.04 -0.04 3.22 3.01 2r3dA1 ARG 29 HD3 -0.03 0.01 -0.04 -0.04 3.22 3.12 2r3dA1 GLY 30 H -0.04 0.39 -0.30 -0.55 8.43 7.93 2r3dA1 GLY 30 HA2 -0.01 0.04 0.42 -0.51 4.01 3.96 2r3dA1 GLY 30 HA3 -0.01 -0.03 0.31 -0.51 4.01 3.77 2r3dA1 ARG 31 H -0.02 0.39 -0.24 -0.55 8.46 8.04 2r3dA1 ARG 31 HA 0.01 0.07 0.60 -0.75 4.34 4.27 2r3dA1 ARG 31 HB2 0.00 0.07 0.06 -0.04 1.90 1.99 2r3dA1 ARG 31 HB3 0.03 -0.06 -0.01 -0.04 1.80 1.71 2r3dA1 ARG 31 HG2 0.02 0.12 -0.03 -0.04 1.67 1.74 2r3dA1 ARG 31 HG3 0.04 -0.10 -0.11 -0.04 1.67 1.46 2r3dA1 ARG 31 HD2 0.04 -0.01 0.02 -0.04 3.22 3.23 2r3dA1 ARG 31 HD3 0.02 0.08 -0.09 -0.04 3.22 3.19 2r3dA1 LEU 32 H -0.01 0.38 -0.16 -0.55 8.37 8.02 2r3dA1 LEU 32 HA 0.00 -0.02 0.47 -0.75 4.35 4.05 2r3dA1 LEU 32 HB2 -0.01 0.08 0.11 -0.04 1.64 1.77 2r3dA1 LEU 32 HB3 0.01 -0.05 -0.06 -0.04 1.64 1.50 2r3dA1 LEU 32 HG -0.02 0.12 -0.09 -0.04 1.64 1.61 2r3dA1 LEU 32 HD13 -0.04 -0.03 -0.17 -0.04 0.93 0.64 2r3dA1 LEU 32 HD23 0.02 -0.03 -0.11 -0.04 0.89 0.73 2r3dA1 THR 33 H 0.00 0.52 -0.07 -0.55 8.28 8.18 2r3dA1 THR 33 HA 0.01 0.13 0.95 -0.75 4.39 4.72 2r3dA1 THR 33 HB 0.03 -0.00 -0.17 -0.04 4.32 4.13 2r3dA1 THR 33 HG23 0.01 0.07 -0.11 -0.04 1.22 1.15 2r3dA1 THR 34 H 0.01 0.07 0.20 -0.55 8.28 8.00 2r3dA1 THR 34 HA 0.00 0.23 0.54 -0.75 4.39 4.41 2r3dA1 THR 34 HB 0.00 0.03 0.07 -0.04 4.32 4.38 2r3dA1 THR 34 HG23 -0.00 0.03 0.05 -0.04 1.22 1.26 2r3dA1 GLY 35 H 0.01 0.02 0.01 -0.55 8.43 7.93 2r3dA1 GLY 35 HA2 0.01 0.06 0.20 -0.51 4.01 3.77 2r3dA1 GLY 35 HA3 0.01 0.22 0.65 -0.51 4.01 4.37 2r3dA1 ALA 36 H 0.01 -0.07 -0.03 -0.55 8.40 7.76 2r3dA1 ALA 36 HA 0.01 0.17 0.57 -0.75 4.34 4.33 2r3dA1 ALA 36 HB3 0.01 -0.00 0.04 -0.04 1.41 1.41 2r3dA1 ASP 37 H 0.02 0.01 0.05 -0.55 8.40 7.94 2r3dA1 ASP 37 HA 0.02 0.14 0.72 -0.75 4.63 4.76 2r3dA1 ASP 37 HB2 0.06 -0.04 0.07 -0.04 2.71 2.75 2r3dA1 ASP 37 HB3 0.06 0.07 0.18 -0.04 2.70 2.97 2r3dA1 VAL 38 H 0.00 0.32 0.17 -0.55 8.24 8.18 2r3dA1 VAL 38 HA 0.02 0.25 0.56 -0.75 4.13 4.20 2r3dA1 VAL 38 HB 0.00 -0.01 -0.10 -0.04 2.12 1.97 2r3dA1 VAL 38 HG13 0.02 -0.04 -0.44 -0.04 0.97 0.47 2r3dA1 VAL 38 HG23 0.01 0.02 -0.43 -0.04 0.95 0.50 2r3dA1 ARG 39 H 0.03 0.61 -0.01 -0.55 8.46 8.53 2r3dA1 ARG 39 HA -0.05 0.11 0.74 -0.75 4.34 4.38 2r3dA1 ARG 39 HB2 0.04 0.06 -0.00 -0.04 1.90 1.96 2r3dA1 ARG 39 HB3 0.08 0.02 -0.05 -0.04 1.80 1.80 2r3dA1 ARG 39 HG2 -0.03 0.07 -0.01 -0.04 1.67 1.66 2r3dA1 ARG 39 HG3 -0.02 -0.11 -0.69 -0.04 1.67 0.82 2r3dA1 ARG 39 HD2 -0.05 -0.02 -0.08 -0.04 3.22 3.03 2r3dA1 ARG 39 HD3 -0.04 0.05 -0.01 -0.04 3.22 3.17 2r3dA1 HIS 40 H -0.18 0.19 0.06 -0.55 8.41 7.93 2r3dA1 HIS 40 HA 0.01 0.02 0.29 -0.75 4.63 4.20 2r3dA1 HIS 40 HB2 0.03 0.22 0.03 -0.04 3.26 3.50 2r3dA1 HIS 40 HB3 0.02 -0.05 0.15 -0.04 3.20 3.28 2r3dA1 HIS 40 HD2 0.01 0.01 -0.05 -0.04 6.97 6.89 2r3dA1 HIS 40 HE1 0.02 0.09 -0.09 -0.04 7.75 7.72 2r3dA1 GLU 41 H 0.03 0.02 -0.35 -0.55 8.60 7.75 2r3dA1 GLU 41 HA 0.03 -0.01 0.15 -0.75 4.29 3.70 2r3dA1 GLU 41 HB2 0.06 0.25 -0.06 -0.04 2.09 2.30 2r3dA1 GLU 41 HB3 0.04 0.02 0.11 -0.04 1.99 2.11 2r3dA1 GLU 41 HG2 0.03 0.00 -0.07 -0.04 2.34 2.25 2r3dA1 GLU 41 HG3 0.05 -0.14 -0.39 -0.04 2.34 1.81 2r3dA1 ILE 42 H 0.07 0.33 -0.66 -0.55 8.25 7.44 2r3dA1 ILE 42 HA 0.04 0.32 0.97 -0.75 4.18 4.77 2r3dA1 ILE 42 HB 0.06 -0.03 0.02 -0.04 1.89 1.90 2r3dA1 ILE 42 HG12 0.07 0.17 -0.09 -0.04 1.49 1.60 2r3dA1 ILE 42 HG13 0.08 0.08 -0.23 -0.04 1.21 1.10 2r3dA1 ILE 42 HG23 0.05 0.05 -0.34 -0.04 0.93 0.64 2r3dA1 ILE 42 HD13 0.08 -0.06 -0.11 -0.04 0.88 0.75 2r3dA1 PRO 43 HA 0.02 0.14 0.55 -0.51 4.44 4.64 2r3dA1 PRO 43 HB2 0.03 0.09 0.11 -0.04 2.28 2.47 2r3dA1 PRO 43 HB3 0.02 -0.05 0.06 -0.04 2.02 2.02 2r3dA1 PRO 43 HG2 0.02 0.05 0.10 -0.04 2.03 2.16 2r3dA1 PRO 43 HG3 0.02 -0.04 0.02 -0.04 2.03 1.99 2r3dA1 PRO 43 HD2 0.03 0.37 0.26 -0.04 3.68 4.30 2r3dA1 PRO 43 HD3 0.03 0.27 0.22 -0.04 3.65 4.14 2r3dA1 VAL 44 H 0.03 0.55 0.30 -0.55 8.24 8.57 2r3dA1 VAL 44 HA 0.03 0.09 0.97 -0.75 4.13 4.47 2r3dA1 VAL 44 HB 0.06 -0.10 0.01 -0.04 2.12 2.05 2r3dA1 VAL 44 HG13 0.02 0.08 -0.16 -0.04 0.97 0.86 2r3dA1 VAL 44 HG23 -0.03 0.00 -0.23 -0.04 0.95 0.66 2r3dA1 LEU 45 H 0.08 0.76 0.28 -0.55 8.37 8.95 2r3dA1 LEU 45 HA 0.06 0.08 0.52 -0.75 4.35 4.25 2r3dA1 LEU 45 HB2 0.11 -0.14 0.16 -0.04 1.64 1.72 2r3dA1 LEU 45 HB3 0.07 0.28 0.17 -0.04 1.64 2.11 2r3dA1 LEU 45 HG 0.19 -0.05 -0.15 -0.04 1.64 1.60 2r3dA1 LEU 45 HD13 0.32 -0.06 -0.42 -0.04 0.93 0.72 2r3dA1 LEU 45 HD23 0.07 0.06 -0.14 -0.04 0.89 0.83 2r3dA1 PRO 46 HA -0.03 -0.07 0.43 -0.51 4.44 4.27 2r3dA1 PRO 46 HB2 -0.06 -0.02 -0.09 -0.04 2.28 2.07 2r3dA1 PRO 46 HB3 -0.06 -0.01 0.07 -0.04 2.02 1.99 2r3dA1 PRO 46 HG2 -0.03 0.16 0.11 -0.04 2.03 2.23 2r3dA1 PRO 46 HG3 -0.01 -0.14 0.19 -0.04 2.03 2.02 2r3dA1 PRO 46 HD2 0.01 0.31 0.20 -0.04 3.68 4.16 2r3dA1 PRO 46 HD3 0.02 0.12 0.39 -0.04 3.65 4.13 2r3dA1 ASN 47 H -0.21 0.08 0.16 -0.55 8.53 8.01 2r3dA1 ASN 47 HA -0.39 0.04 0.53 -0.75 4.76 4.18 2r3dA1 ASN 47 HB2 -1.38 0.04 0.11 -0.04 2.88 1.61 2r3dA1 ASN 47 HB3 -0.45 0.06 0.11 -0.04 2.79 2.48 2r3dA1 ASN 47 HD21 -0.30 -0.04 -0.02 -0.04 7.03 6.63 2r3dA1 ASN 47 HD22 -0.55 0.04 -0.01 -0.04 7.74 7.18 2r3dA1 ARG 48 H -0.15 0.14 0.18 -0.55 8.46 8.08 2r3dA1 ARG 48 HA -0.13 0.16 0.44 -0.75 4.34 4.05 2r3dA1 ARG 48 HB2 -0.09 0.05 0.12 -0.04 1.90 1.93 2r3dA1 ARG 48 HB3 -0.09 -0.03 0.08 -0.04 1.80 1.73 2r3dA1 ARG 48 HG2 -0.09 -0.05 -0.13 -0.04 1.67 1.36 2r3dA1 ARG 48 HG3 -0.11 0.05 0.07 -0.04 1.67 1.64 2r3dA1 ARG 48 HD2 -0.08 -0.06 -0.03 -0.04 3.22 3.01 2r3dA1 ARG 48 HD3 -0.09 0.01 -0.01 -0.04 3.22 3.10 2r3dA1 VAL 49 H -0.18 0.04 -0.21 -0.55 8.24 7.35 2r3dA1 VAL 49 HA -0.09 -0.01 0.44 -0.75 4.13 3.72 2r3dA1 VAL 49 HB -0.14 0.02 0.07 -0.04 2.12 2.03 2r3dA1 VAL 49 HG13 -0.06 0.01 -0.12 -0.04 0.97 0.75 2r3dA1 VAL 49 HG23 -0.07 -0.01 0.01 -0.04 0.95 0.84 2r3dA1 GLY 50 H -0.08 0.12 0.20 -0.55 8.43 8.12 2r3dA1 GLY 50 HA2 -0.06 -0.04 0.27 -0.51 4.01 3.67 2r3dA1 GLY 50 HA3 -0.07 0.10 0.46 -0.51 4.01 3.98 2r3dA1 LEU 51 H -0.10 0.35 -0.39 -0.55 8.37 7.68 2r3dA1 LEU 51 HA -0.09 0.11 0.45 -0.75 4.35 4.08 2r3dA1 LEU 51 HB2 -0.12 0.25 -0.01 -0.04 1.64 1.72 2r3dA1 LEU 51 HB3 -0.12 -0.08 0.10 -0.04 1.64 1.50 2r3dA1 LEU 51 HG -0.12 0.11 -0.38 -0.04 1.64 1.21 2r3dA1 LEU 51 HD13 -0.08 0.01 -0.04 -0.04 0.93 0.78 2r3dA1 LEU 51 HD23 -0.14 0.02 -0.13 -0.04 0.89 0.60 2r3dA1 PRO 52 HA -0.07 -0.00 0.38 -0.51 4.44 4.24 2r3dA1 PRO 52 HB2 -0.04 -0.03 0.01 -0.04 2.28 2.18 2r3dA1 PRO 52 HB3 -0.05 -0.01 0.10 -0.04 2.02 2.02 2r3dA1 PRO 52 HG2 -0.04 0.04 0.09 -0.04 2.03 2.07 2r3dA1 PRO 52 HG3 -0.05 0.06 0.11 -0.04 2.03 2.12 2r3dA1 PRO 52 HD2 -0.06 0.08 0.17 -0.04 3.68 3.84 2r3dA1 PRO 52 HD3 -0.06 0.36 0.37 -0.04 3.65 4.27 2r3dA1 ILE 53 H -0.10 0.13 0.18 -0.55 8.25 7.91 2r3dA1 ILE 53 HA -0.16 0.13 0.43 -0.75 4.18 3.83 2r3dA1 ILE 53 HB -0.21 0.00 0.14 -0.04 1.89 1.78 2r3dA1 ILE 53 HG12 -1.26 0.03 0.02 -0.04 1.49 0.24 2r3dA1 ILE 53 HG13 -0.32 0.04 -0.01 -0.04 1.21 0.88 2r3dA1 ILE 53 HG23 -0.21 0.01 -0.00 -0.04 0.93 0.68 2r3dA1 ILE 53 HD13 -0.12 0.01 0.10 -0.04 0.88 0.84 2r3dA1 ASN 54 H -0.05 0.04 -0.22 -0.55 8.53 7.75 2r3dA1 ASN 54 HA -0.04 0.16 0.46 -0.75 4.76 4.59 2r3dA1 ASN 54 HB2 -0.08 0.07 0.14 -0.04 2.88 2.97 2r3dA1 ASN 54 HB3 -0.06 -0.05 0.08 -0.04 2.79 2.72 2r3dA1 ASN 54 HD21 -0.03 0.00 -0.03 -0.04 7.03 6.93 2r3dA1 ASN 54 HD22 -0.04 0.01 -0.00 -0.04 7.74 7.67 2r3dA1 GLN 55 H 0.00 0.31 -0.62 -0.55 8.47 7.62 2r3dA1 GLN 55 HA 0.10 0.25 0.84 -0.75 4.36 4.80 2r3dA1 GLN 55 HB2 -0.03 0.04 -0.02 -0.04 2.15 2.10 2r3dA1 GLN 55 HB3 -0.01 0.04 0.14 -0.04 2.02 2.14 2r3dA1 GLN 55 HG2 0.01 0.08 -0.06 -0.04 2.40 2.40 2r3dA1 GLN 55 HG3 -0.00 -0.16 -0.45 -0.04 2.39 1.74 2r3dA1 GLN 55 HE21 -0.02 -0.01 -0.01 -0.04 6.97 6.88 2r3dA1 GLN 55 HE22 -0.02 -0.06 -0.07 -0.04 7.69 7.50 2r3dA1 ARG 56 H -0.00 0.31 -0.12 -0.55 8.46 8.09 2r3dA1 ARG 56 HA -0.29 0.09 0.54 -0.75 4.34 3.93 2r3dA1 ARG 56 HB2 -0.32 0.04 0.09 -0.04 1.90 1.66 2r3dA1 ARG 56 HB3 -0.64 0.13 0.13 -0.04 1.80 1.38 2r3dA1 ARG 56 HG2 -0.67 -0.05 0.01 -0.04 1.67 0.92 2r3dA1 ARG 56 HG3 -1.67 -0.05 -0.06 -0.04 1.67 -0.16 2r3dA1 ARG 56 HD2 -0.37 -0.01 0.17 -0.04 3.22 2.96 2r3dA1 ARG 56 HD3 -0.29 0.11 0.01 -0.04 3.22 3.01 2r3dA1 PHE 57 H -0.32 0.19 -0.10 -0.55 8.34 7.57 2r3dA1 PHE 57 HA -0.19 0.22 1.19 -0.75 4.62 5.09 2r3dA1 PHE 57 HB2 -1.31 0.01 -0.09 -0.04 3.15 1.71 2r3dA1 PHE 57 HB3 -0.38 0.03 0.03 -0.04 3.06 2.70 2r3dA1 PHE 57 HD2 -0.42 0.11 -0.26 -0.04 7.28 6.67 2r3dA1 PHE 57 HE2 -0.05 0.05 -0.15 -0.04 7.38 7.18 2r3dA1 PHE 57 HZ -0.07 -0.09 -0.24 -0.04 7.32 6.88 2r3dA1 ILE 58 H 0.09 0.46 0.33 -0.55 8.25 8.58 2r3dA1 ILE 58 HA 0.10 0.24 0.69 -0.75 4.18 4.45 2r3dA1 ILE 58 HB 0.07 0.02 -0.02 -0.04 1.89 1.92 2r3dA1 ILE 58 HG12 0.06 -0.02 -0.12 -0.04 1.49 1.37 2r3dA1 ILE 58 HG13 0.07 -0.12 -0.29 -0.04 1.21 0.84 2r3dA1 ILE 58 HG23 0.04 0.00 -0.29 -0.04 0.93 0.65 2r3dA1 ILE 58 HD13 0.02 0.01 -0.20 -0.04 0.88 0.66 2r3dA1 LEU 59 H 0.12 1.00 0.33 -0.55 8.37 9.28 2r3dA1 LEU 59 HA 0.12 0.24 1.18 -0.75 4.35 5.13 2r3dA1 LEU 59 HB2 0.15 -0.01 0.10 -0.04 1.64 1.84 2r3dA1 LEU 59 HB3 0.20 -0.07 -0.00 -0.04 1.64 1.72 2r3dA1 LEU 59 HG 0.13 0.09 -0.26 -0.04 1.64 1.56 2r3dA1 LEU 59 HD13 0.18 -0.00 -0.08 -0.04 0.93 0.98 2r3dA1 LEU 59 HD23 -0.07 -0.00 -0.16 -0.04 0.89 0.61 2r3dA1 VAL 60 H 0.18 0.71 0.30 -0.55 8.24 8.89 2r3dA1 VAL 60 HA 0.22 0.29 1.07 -0.75 4.13 4.96 2r3dA1 VAL 60 HB 0.21 -0.10 0.15 -0.04 2.12 2.34 2r3dA1 VAL 60 HG13 0.41 -0.01 -0.20 -0.04 0.97 1.13 2r3dA1 VAL 60 HG23 0.16 0.01 -0.21 -0.04 0.95 0.87 2r3dA1 GLU 61 H 0.17 0.60 0.26 -0.55 8.60 9.09 2r3dA1 GLU 61 HA 0.13 0.15 1.04 -0.75 4.29 4.86 2r3dA1 GLU 61 HB2 0.12 -0.01 0.01 -0.04 2.09 2.17 2r3dA1 GLU 61 HB3 0.10 -0.04 0.13 -0.04 1.99 2.14 2r3dA1 GLU 61 HG2 0.05 -0.07 -0.26 -0.04 2.34 2.03 2r3dA1 GLU 61 HG3 0.08 0.10 -0.08 -0.04 2.34 2.39 2r3dA1 LEU 62 H 0.09 0.78 0.51 -0.55 8.37 9.21 2r3dA1 LEU 62 HA 0.04 0.32 1.09 -0.75 4.35 5.05 2r3dA1 LEU 62 HB2 0.07 -0.03 0.18 -0.04 1.64 1.81 2r3dA1 LEU 62 HB3 0.07 -0.04 0.01 -0.04 1.64 1.64 2r3dA1 LEU 62 HG 0.14 0.05 -0.14 -0.04 1.64 1.65 2r3dA1 LEU 62 HD13 0.11 -0.02 -0.07 -0.04 0.93 0.92 2r3dA1 LEU 62 HD23 0.14 0.01 -0.12 -0.04 0.89 0.88 2r3dA1 SER 63 H -0.07 0.55 0.52 -0.55 8.46 8.92 2r3dA1 SER 63 HA -0.04 0.42 1.10 -0.75 4.49 5.22 2r3dA1 SER 63 HB2 -0.08 -0.04 0.05 -0.04 3.95 3.83 2r3dA1 SER 63 HB3 -0.07 -0.01 0.05 -0.04 3.93 3.86 2r3dA1 ASN 64 H -0.08 0.38 0.27 -0.55 8.53 8.56 2r3dA1 ASN 64 HA -0.07 -0.04 0.95 -0.75 4.76 4.85 2r3dA1 ASN 64 HB2 -0.01 -0.10 0.23 -0.04 2.88 2.95 2r3dA1 ASN 64 HB3 -0.03 0.13 -0.05 -0.04 2.79 2.81 2r3dA1 ASN 64 HD21 -0.07 0.01 -0.06 -0.04 7.03 6.87 2r3dA1 ASN 64 HD22 -0.03 0.41 0.11 -0.04 7.74 8.19 2r3dA1 HIS 65 H 0.06 0.18 0.15 -0.55 8.41 8.25 2r3dA1 HIS 65 HA -0.06 0.12 0.45 -0.75 4.63 4.39 2r3dA1 HIS 65 HB2 -0.05 -0.03 0.14 -0.04 3.26 3.28 2r3dA1 HIS 65 HB3 -0.04 0.01 0.11 -0.04 3.20 3.23 2r3dA1 HIS 65 HD2 -0.02 0.01 -0.07 -0.04 6.97 6.83 2r3dA1 HIS 65 HE1 -0.03 0.03 0.02 -0.04 7.75 7.72 2r3dA1 ALA 66 H -0.04 0.02 -0.26 -0.55 8.40 7.57 2r3dA1 ALA 66 HA -0.19 0.15 0.36 -0.75 4.34 3.91 2r3dA1 ALA 66 HB3 -0.06 0.01 0.05 -0.04 1.41 1.36 2r3dA1 GLU 67 H -0.13 0.37 -0.81 -0.55 8.60 7.48 2r3dA1 GLU 67 HA -0.11 0.04 0.28 -0.75 4.29 3.75 2r3dA1 GLU 67 HB2 -0.13 0.16 -0.24 -0.04 2.09 1.85 2r3dA1 GLU 67 HB3 -0.10 -0.04 0.26 -0.04 1.99 2.07 2r3dA1 GLU 67 HG2 -0.13 0.07 -0.02 -0.04 2.34 2.22 2r3dA1 GLU 67 HG3 -0.09 -0.02 -0.00 -0.04 2.34 2.19 2r3dA1 LEU 68 H -0.17 -0.07 -0.24 -0.55 8.37 7.35 2r3dA1 LEU 68 HA -0.39 0.22 0.87 -0.75 4.35 4.29 2r3dA1 LEU 68 HB2 -0.28 -0.14 -0.07 -0.04 1.64 1.11 2r3dA1 LEU 68 HB3 -0.78 0.09 -0.04 -0.04 1.64 0.86 2r3dA1 LEU 68 HG -0.29 0.03 -0.26 -0.04 1.64 1.08 2r3dA1 LEU 68 HD13 -0.46 -0.01 -0.04 -0.04 0.93 0.37 2r3dA1 LEU 68 HD23 -0.89 0.05 -0.09 -0.04 0.89 -0.09 2r3dA1 SER 69 H -0.04 0.22 0.20 -0.55 8.46 8.30 2r3dA1 SER 69 HA 0.00 0.39 1.21 -0.75 4.49 5.33 2r3dA1 SER 69 HB2 0.05 -0.04 0.04 -0.04 3.95 3.95 2r3dA1 SER 69 HB3 0.04 0.05 -0.02 -0.04 3.93 3.95 2r3dA1 VAL 70 H 0.07 0.69 0.45 -0.55 8.24 8.90 2r3dA1 VAL 70 HA 0.12 0.26 0.90 -0.75 4.13 4.66 2r3dA1 VAL 70 HB 0.14 0.01 -0.00 -0.04 2.12 2.22 2r3dA1 VAL 70 HG13 0.12 -0.01 -0.19 -0.04 0.97 0.85 2r3dA1 VAL 70 HG23 0.04 -0.02 -0.02 -0.04 0.95 0.91 2r3dA1 THR 71 H 0.10 0.60 0.37 -0.55 8.28 8.80 2r3dA1 THR 71 HA 0.16 0.25 1.18 -0.75 4.39 5.23 2r3dA1 THR 71 HB 0.04 -0.06 0.19 -0.04 4.32 4.45 2r3dA1 THR 71 HG23 0.35 0.00 -0.22 -0.04 1.22 1.31 2r3dA1 LEU 72 H 0.20 0.75 0.40 -0.55 8.37 9.17 2r3dA1 LEU 72 HA 0.29 0.21 1.02 -0.75 4.35 5.11 2r3dA1 LEU 72 HB2 0.19 -0.01 0.12 -0.04 1.64 1.90 2r3dA1 LEU 72 HB3 0.20 -0.00 0.08 -0.04 1.64 1.88 2r3dA1 LEU 72 HG 0.16 0.01 -0.00 -0.04 1.64 1.77 2r3dA1 LEU 72 HD13 0.17 -0.01 -0.06 -0.04 0.93 0.99 2r3dA1 LEU 72 HD23 0.18 -0.00 -0.08 -0.04 0.89 0.95 2r3dA1 ALA 73 H 0.22 0.56 0.37 -0.55 8.40 9.01 2r3dA1 ALA 73 HA 0.05 0.30 1.02 -0.75 4.34 4.96 2r3dA1 ALA 73 HB3 -0.16 -0.02 -0.01 -0.04 1.41 1.19 2r3dA1 LEU 74 H 0.10 0.71 0.30 -0.55 8.37 8.93 2r3dA1 LEU 74 HA 0.17 0.31 1.04 -0.75 4.35 5.10 2r3dA1 LEU 74 HB2 0.09 0.04 -0.04 -0.04 1.64 1.70 2r3dA1 LEU 74 HB3 0.09 0.03 -0.25 -0.04 1.64 1.47 2r3dA1 LEU 74 HG 0.11 0.02 -0.39 -0.04 1.64 1.33 2r3dA1 LEU 74 HD13 0.13 -0.04 -0.40 -0.04 0.93 0.59 2r3dA1 LEU 74 HD23 0.04 -0.00 -0.17 -0.04 0.89 0.72 2r3dA1 ASP 75 H 0.20 0.54 0.20 -0.55 8.40 8.80 2r3dA1 ASP 75 HA 0.12 0.29 0.76 -0.75 4.63 5.05 2r3dA1 ASP 75 HB2 0.25 0.05 0.09 -0.04 2.71 3.06 2r3dA1 ASP 75 HB3 0.09 -0.20 0.19 -0.04 2.70 2.75 2r3dA1 VAL 76 H -0.12 0.73 0.30 -0.55 8.24 8.60 2r3dA1 VAL 76 HA 0.01 0.04 0.39 -0.75 4.13 3.81 2r3dA1 VAL 76 HB -0.02 0.27 0.20 -0.04 2.12 2.53 2r3dA1 VAL 76 HG13 -0.03 0.02 -0.18 -0.04 0.97 0.74 2r3dA1 VAL 76 HG23 -0.11 0.06 -0.00 -0.04 0.95 0.86 2r3dA1 THR 77 H -0.08 0.02 -0.21 -0.55 8.28 7.46 2r3dA1 THR 77 HA -0.01 0.34 0.54 -0.75 4.39 4.50 2r3dA1 THR 77 HB -0.06 -0.03 0.10 -0.04 4.32 4.29 2r3dA1 THR 77 HG23 -0.12 0.03 -0.06 -0.04 1.22 1.03 2r3dA1 ASN 78 H 0.01 0.09 -0.20 -0.55 8.53 7.88 2r3dA1 ASN 78 HA 0.34 0.23 0.68 -0.75 4.76 5.26 2r3dA1 ASN 78 HB2 -0.20 -0.01 0.11 -0.04 2.88 2.74 2r3dA1 ASN 78 HB3 -0.12 0.07 -0.09 -0.04 2.79 2.61 2r3dA1 ASN 78 HD21 -0.32 -0.02 -0.04 -0.04 7.03 6.61 2r3dA1 ASN 78 HD22 -0.42 0.04 -0.06 -0.04 7.74 7.26 2r3dA1 ALA 79 H 0.07 0.38 0.10 -0.55 8.40 8.39 2r3dA1 ALA 79 HA 0.05 0.12 0.26 -0.75 4.34 4.02 2r3dA1 ALA 79 HB3 -0.09 0.05 -0.01 -0.04 1.41 1.32 2r3dA1 TYR 80 H 0.22 -0.04 -0.36 -0.55 8.29 7.56 2r3dA1 TYR 80 HA -0.01 0.09 0.51 -0.75 4.56 4.39 2r3dA1 TYR 80 HB2 0.07 -0.09 -0.02 -0.04 3.06 2.98 2r3dA1 TYR 80 HB3 0.05 0.09 -0.25 -0.04 2.98 2.82 2r3dA1 TYR 80 HD2 0.01 0.08 -0.15 -0.04 7.15 7.04 2r3dA1 TYR 80 HE2 0.09 0.00 -0.02 -0.04 6.85 6.88 2r3dA1 VAL 81 H 0.06 0.12 0.17 -0.55 8.24 8.03 2r3dA1 VAL 81 HA 0.18 0.24 0.63 -0.75 4.13 4.43 2r3dA1 VAL 81 HB 0.16 -0.05 0.23 -0.04 2.12 2.42 2r3dA1 VAL 81 HG13 0.22 -0.01 -0.01 -0.04 0.97 1.13 2r3dA1 VAL 81 HG23 0.12 0.01 0.00 -0.04 0.95 1.04 2r3dA1 VAL 82 H 0.20 0.77 0.45 -0.55 8.24 9.11 2r3dA1 VAL 82 HA 0.37 0.09 0.87 -0.75 4.13 4.71 2r3dA1 VAL 82 HB 0.21 -0.02 0.11 -0.04 2.12 2.38 2r3dA1 VAL 82 HG13 0.28 0.00 -0.07 -0.04 0.97 1.14 2r3dA1 VAL 82 HG23 -0.00 0.06 -0.11 -0.04 0.95 0.85 2r3dA1 GLY 83 H 0.18 0.25 0.25 -0.55 8.43 8.56 2r3dA1 GLY 83 HA2 -0.17 0.05 0.51 -0.51 4.01 3.88 2r3dA1 GLY 83 HA3 -0.04 0.13 0.56 -0.51 4.01 4.15 2r3dA1 TYR 84 H -0.29 0.56 0.42 -0.55 8.29 8.44 2r3dA1 TYR 84 HA 0.10 0.25 0.87 -0.75 4.56 5.02 2r3dA1 TYR 84 HB2 0.06 0.04 -0.01 -0.04 3.06 3.11 2r3dA1 TYR 84 HB3 0.12 -0.05 -0.26 -0.04 2.98 2.75 2r3dA1 TYR 84 HD2 0.09 0.02 -0.25 -0.04 7.15 6.98 2r3dA1 TYR 84 HE2 0.17 0.04 -0.15 -0.04 6.85 6.87 2r3dA1 ARG 85 H -0.24 0.56 0.42 -0.55 8.46 8.64 2r3dA1 ARG 85 HA -0.63 0.28 1.20 -0.75 4.34 4.44 2r3dA1 ARG 85 HB2 -2.08 -0.01 -0.02 -0.04 1.90 -0.25 2r3dA1 ARG 85 HB3 -0.83 -0.07 0.14 -0.04 1.80 1.00 2r3dA1 ARG 85 HG2 -0.28 -0.07 -0.27 -0.04 1.67 1.01 2r3dA1 ARG 85 HG3 -0.42 0.09 -0.16 -0.04 1.67 1.14 2r3dA1 ARG 85 HD2 -0.14 0.09 -0.07 -0.04 3.22 3.06 2r3dA1 ARG 85 HD3 -0.31 -0.06 -0.06 -0.04 3.22 2.75 2r3dA1 ALA 86 H -0.22 0.91 0.26 -0.55 8.40 8.80 2r3dA1 ALA 86 HA -0.00 0.12 0.85 -0.75 4.34 4.55 2r3dA1 ALA 86 HB3 0.04 -0.00 0.11 -0.04 1.41 1.52 2r3dA1 GLY 87 H -0.05 0.15 0.10 -0.55 8.43 8.08 2r3dA1 GLY 87 HA2 -0.05 0.04 0.38 -0.51 4.01 3.87 2r3dA1 GLY 87 HA3 -0.12 0.03 0.48 -0.51 4.01 3.90 2r3dA1 ASN 88 H -0.08 0.15 0.24 -0.55 8.53 8.30 2r3dA1 ASN 88 HA -0.08 0.11 0.63 -0.75 4.76 4.67 2r3dA1 ASN 88 HB2 -0.05 0.05 0.15 -0.04 2.88 3.00 2r3dA1 ASN 88 HB3 -0.05 -0.06 0.29 -0.04 2.79 2.92 2r3dA1 ASN 88 HD21 -0.02 0.01 0.04 -0.04 7.03 7.03 2r3dA1 ASN 88 HD22 -0.02 0.03 0.07 -0.04 7.74 7.77 2r3dA1 SER 89 H -0.13 0.40 -0.46 -0.55 8.46 7.72 2r3dA1 SER 89 HA -0.20 0.39 1.08 -0.75 4.49 5.01 2r3dA1 SER 89 HB2 0.02 0.02 0.10 -0.04 3.95 4.05 2r3dA1 SER 89 HB3 -0.09 0.02 -0.01 -0.04 3.93 3.80 2r3dA1 ALA 90 H -0.43 0.66 0.41 -0.55 8.40 8.49 2r3dA1 ALA 90 HA -0.61 0.27 1.16 -0.75 4.34 4.40 2r3dA1 ALA 90 HB3 -0.46 -0.01 -0.03 -0.04 1.41 0.87 2r3dA1 TYR 91 H -0.72 0.58 0.41 -0.55 8.29 8.01 2r3dA1 TYR 91 HA -0.49 0.32 1.09 -0.75 4.56 4.72 2r3dA1 TYR 91 HB2 -0.42 -0.05 0.07 -0.04 3.06 2.62 2r3dA1 TYR 91 HB3 -1.18 -0.03 -0.05 -0.04 2.98 1.68 2r3dA1 TYR 91 HD2 -0.65 0.01 -0.15 -0.04 7.15 6.32 2r3dA1 TYR 91 HE2 -0.22 0.01 -0.13 -0.04 6.85 6.46 2r3dA1 PHE 92 H -0.26 0.52 0.45 -0.55 8.34 8.50 2r3dA1 PHE 92 HA -0.15 0.18 1.27 -0.75 4.62 5.17 2r3dA1 PHE 92 HB2 -0.09 -0.05 0.13 -0.04 3.15 3.10 2r3dA1 PHE 92 HB3 -0.03 0.12 0.10 -0.04 3.06 3.21 2r3dA1 PHE 92 HD2 -0.09 0.06 -0.16 -0.04 7.28 7.05 2r3dA1 PHE 92 HE2 -0.10 -0.03 -0.17 -0.04 7.38 7.04 2r3dA1 PHE 92 HZ 0.11 0.10 -0.25 -0.04 7.32 7.23 2r3dA1 PHE 93 H 0.14 0.60 0.28 -0.55 8.34 8.81 2r3dA1 PHE 93 HA 0.11 0.02 0.53 -0.75 4.62 4.53 2r3dA1 PHE 93 HB2 0.07 0.05 0.11 -0.04 3.15 3.34 2r3dA1 PHE 93 HB3 0.04 -0.13 0.07 -0.04 3.06 3.00 2r3dA1 PHE 93 HD2 -0.07 0.12 -0.13 -0.04 7.28 7.16 2r3dA1 PHE 93 HE2 -0.26 -0.00 -0.12 -0.04 7.38 6.96 2r3dA1 PHE 93 HZ -1.52 -0.03 -0.07 -0.04 7.32 5.66 2r3dA1 HIS 94 H 0.26 0.56 0.10 -0.55 8.41 8.78 2r3dA1 HIS 94 HA 0.08 0.16 0.29 -0.75 4.63 4.41 2r3dA1 HIS 94 HB2 0.07 -0.02 -0.46 -0.04 3.26 2.81 2r3dA1 HIS 94 HB3 0.09 -0.25 -0.39 -0.04 3.20 2.61 2r3dA1 HIS 94 HD2 0.06 -0.00 0.00 -0.04 6.97 6.98 2r3dA1 HIS 94 HE1 0.06 -0.11 -0.02 -0.04 7.75 7.63 2r3dA1 PRO 95 HA -0.03 -0.01 0.40 -0.51 4.44 4.29 2r3dA1 PRO 95 HB2 -0.08 0.00 -0.06 -0.04 2.28 2.10 2r3dA1 PRO 95 HB3 -0.04 -0.12 -0.08 -0.04 2.02 1.74 2r3dA1 PRO 95 HG2 -0.01 0.02 0.04 -0.04 2.03 2.04 2r3dA1 PRO 95 HG3 -0.01 0.12 0.02 -0.04 2.03 2.12 2r3dA1 PRO 95 HD2 0.13 0.05 0.13 -0.04 3.68 3.95 2r3dA1 PRO 95 HD3 0.12 0.22 0.10 -0.04 3.65 4.05 2r3dA1 ASP 96 H -0.06 -0.03 0.18 -0.55 8.40 7.95 2r3dA1 ASP 96 HA -0.16 0.26 0.80 -0.75 4.63 4.77 2r3dA1 ASP 96 HB2 -0.01 0.05 0.02 -0.04 2.71 2.74 2r3dA1 ASP 96 HB3 -0.01 -0.08 0.08 -0.04 2.70 2.65 2r3dA1 ASN 97 H -0.04 0.04 0.20 -0.55 8.53 8.18 2r3dA1 ASN 97 HA -0.02 0.30 0.69 -0.75 4.76 4.98 2r3dA1 ASN 97 HB2 -0.01 -0.07 0.19 -0.04 2.88 2.95 2r3dA1 ASN 97 HB3 -0.01 0.19 0.03 -0.04 2.79 2.96 2r3dA1 ASN 97 HD21 -0.02 0.06 -0.02 -0.04 7.03 7.01 2r3dA1 ASN 97 HD22 -0.02 0.13 -0.07 -0.04 7.74 7.74 2r3dA1 GLN 98 H -0.01 0.24 0.15 -0.55 8.47 8.30 2r3dA1 GLN 98 HA -0.01 0.15 0.45 -0.75 4.36 4.20 2r3dA1 GLN 98 HB2 -0.00 0.07 0.12 -0.04 2.15 2.29 2r3dA1 GLN 98 HB3 -0.01 -0.01 0.11 -0.04 2.02 2.07 2r3dA1 GLN 98 HG2 -0.00 0.05 -0.01 -0.04 2.40 2.40 2r3dA1 GLN 98 HG3 -0.00 -0.00 -0.21 -0.04 2.39 2.14 2r3dA1 GLN 98 HE21 -0.01 0.07 -0.02 -0.04 6.97 6.97 2r3dA1 GLN 98 HE22 -0.00 -0.01 0.00 -0.04 7.69 7.64 2r3dA1 GLU 99 H -0.01 0.07 -0.15 -0.55 8.60 7.97 2r3dA1 GLU 99 HA -0.01 0.14 0.39 -0.75 4.29 4.05 2r3dA1 GLU 99 HB2 -0.02 -0.08 0.07 -0.04 2.09 2.02 2r3dA1 GLU 99 HB3 -0.03 0.11 -0.01 -0.04 1.99 2.01 2r3dA1 GLU 99 HG2 -0.03 0.07 0.02 -0.04 2.34 2.36 2r3dA1 GLU 99 HG3 -0.02 0.07 0.03 -0.04 2.34 2.37 2r3dA1 ASP 100 H -0.01 0.01 -0.19 -0.55 8.40 7.66 2r3dA1 ASP 100 HA 0.03 0.13 0.44 -0.75 4.63 4.47 2r3dA1 ASP 100 HB2 -0.01 -0.19 0.18 -0.04 2.71 2.66 2r3dA1 ASP 100 HB3 0.03 0.11 0.06 -0.04 2.70 2.87 2r3dA1 ALA 101 H -0.01 0.34 -0.23 -0.55 8.40 7.95 2r3dA1 ALA 101 HA -0.05 0.07 0.40 -0.75 4.34 4.01 2r3dA1 ALA 101 HB3 -0.02 0.03 0.07 -0.04 1.41 1.45 2r3dA1 GLU 102 H 0.00 0.46 -0.15 -0.55 8.60 8.37 2r3dA1 GLU 102 HA -0.01 0.07 0.45 -0.75 4.29 4.05 2r3dA1 GLU 102 HB2 0.01 -0.01 0.10 -0.04 2.09 2.15 2r3dA1 GLU 102 HB3 0.03 0.05 0.13 -0.04 1.99 2.15 2r3dA1 GLU 102 HG2 0.03 0.00 0.04 -0.04 2.34 2.37 2r3dA1 GLU 102 HG3 0.04 -0.04 -0.01 -0.04 2.34 2.29 2r3dA1 ALA 103 H 0.06 0.47 -0.12 -0.55 8.40 8.25 2r3dA1 ALA 103 HA 0.24 0.02 0.37 -0.75 4.34 4.21 2r3dA1 ALA 103 HB3 0.11 0.01 0.11 -0.04 1.41 1.59 2r3dA1 ILE 104 H -0.01 0.50 -0.18 -0.55 8.25 8.02 2r3dA1 ILE 104 HA -0.29 0.03 0.36 -0.75 4.18 3.53 2r3dA1 ILE 104 HB -1.08 -0.03 0.04 -0.04 1.89 0.77 2r3dA1 ILE 104 HG12 -0.21 0.17 0.10 -0.04 1.49 1.50 2r3dA1 ILE 104 HG13 -0.53 0.03 -0.23 -0.04 1.21 0.44 2r3dA1 ILE 104 HG23 -0.10 0.04 0.01 -0.04 0.93 0.84 2r3dA1 ILE 104 HD13 -0.33 -0.03 -0.03 -0.04 0.88 0.45 2r3dA1 THR 105 H -0.09 0.38 -0.51 -0.55 8.28 7.52 2r3dA1 THR 105 HA -0.21 0.08 0.42 -0.75 4.39 3.92 2r3dA1 THR 105 HB -0.16 -0.05 0.11 -0.04 4.32 4.18 2r3dA1 THR 105 HG23 -0.12 0.02 0.04 -0.04 1.22 1.13 2r3dA1 HIS 106 H 0.11 0.44 -0.50 -0.55 8.41 7.91 2r3dA1 HIS 106 HA 0.03 0.07 0.55 -0.75 4.63 4.53 2r3dA1 HIS 106 HB2 0.25 0.23 0.10 -0.04 3.26 3.80 2r3dA1 HIS 106 HB3 0.24 -0.06 0.09 -0.04 3.20 3.42 2r3dA1 HIS 106 HD2 0.06 0.16 0.07 -0.04 6.97 7.21 2r3dA1 HIS 106 HE1 0.01 -0.06 -0.03 -0.04 7.75 7.63 2r3dA1 LEU 107 H -0.10 0.47 -0.43 -0.55 8.37 7.76 2r3dA1 LEU 107 HA -0.09 0.12 0.78 -0.75 4.35 4.41 2r3dA1 LEU 107 HB2 -0.22 0.19 0.02 -0.04 1.64 1.59 2r3dA1 LEU 107 HB3 -0.80 -0.08 -0.10 -0.04 1.64 0.63 2r3dA1 LEU 107 HG -0.67 0.01 -0.20 -0.04 1.64 0.74 2r3dA1 LEU 107 HD13 -1.06 -0.02 -0.11 -0.04 0.93 -0.31 2r3dA1 LEU 107 HD23 -0.68 0.01 -0.12 -0.04 0.89 0.05 2r3dA1 PHE 108 H -0.29 0.16 0.05 -0.55 8.34 7.71 2r3dA1 PHE 108 HA 0.05 -0.01 0.26 -0.75 4.62 4.16 2r3dA1 PHE 108 HB2 0.07 0.18 -0.14 -0.04 3.15 3.21 2r3dA1 PHE 108 HB3 -0.01 -0.05 0.06 -0.04 3.06 3.01 2r3dA1 PHE 108 HD2 -0.02 0.04 -0.15 -0.04 7.28 7.10 2r3dA1 PHE 108 HE2 -0.06 -0.02 -0.22 -0.04 7.38 7.05 2r3dA1 PHE 108 HZ 0.03 0.06 -0.30 -0.04 7.32 7.07 2r3dA1 THR 109 H 0.08 0.10 -0.39 -0.55 8.28 7.53 2r3dA1 THR 109 HA 0.03 0.22 0.19 -0.75 4.39 4.08 2r3dA1 THR 109 HB -0.01 -0.01 0.01 -0.04 4.32 4.28 2r3dA1 THR 109 HG23 0.01 0.07 -0.17 -0.04 1.22 1.08 2r3dA1 ASP 110 H 0.08 -0.04 -0.51 -0.55 8.40 7.37 2r3dA1 ASP 110 HA 0.01 0.28 0.85 -0.75 4.63 5.01 2r3dA1 ASP 110 HB2 0.01 -0.02 0.08 -0.04 2.71 2.74 2r3dA1 ASP 110 HB3 0.02 -0.01 -0.07 -0.04 2.70 2.60 2r3dA1 VAL 111 H 0.04 0.49 -0.24 -0.55 8.24 7.98 2r3dA1 VAL 111 HA -0.04 -0.02 0.45 -0.75 4.13 3.76 2r3dA1 VAL 111 HB -0.05 -0.07 -0.04 -0.04 2.12 1.92 2r3dA1 VAL 111 HG13 -0.04 0.09 -0.19 -0.04 0.97 0.79 2r3dA1 VAL 111 HG23 -0.16 -0.06 -0.36 -0.04 0.95 0.33 2r3dA1 GLN 112 H -0.07 0.04 0.21 -0.55 8.47 8.10 2r3dA1 GLN 112 HA -0.06 0.08 0.43 -0.75 4.36 4.06 2r3dA1 GLN 112 HB2 -0.05 -0.04 0.20 -0.04 2.15 2.22 2r3dA1 GLN 112 HB3 -0.06 0.07 0.24 -0.04 2.02 2.23 2r3dA1 GLN 112 HG2 -0.04 -0.06 0.05 -0.04 2.40 2.31 2r3dA1 GLN 112 HG3 -0.06 0.01 -0.06 -0.04 2.39 2.24 2r3dA1 GLN 112 HE21 -0.03 -0.01 0.03 -0.04 6.97 6.92 2r3dA1 GLN 112 HE22 -0.03 -0.04 0.04 -0.04 7.69 7.62 2r3dA1 ASN 113 H -0.15 0.53 0.12 -0.55 8.53 8.49 2r3dA1 ASN 113 HA -0.30 0.16 1.02 -0.75 4.76 4.88 2r3dA1 ASN 113 HB2 -0.14 -0.05 0.22 -0.04 2.88 2.87 2r3dA1 ASN 113 HB3 -0.38 -0.01 0.02 -0.04 2.79 2.38 2r3dA1 ASN 113 HD21 -0.03 -0.07 -0.01 -0.04 7.03 6.87 2r3dA1 ASN 113 HD22 -0.05 0.13 -0.02 -0.04 7.74 7.77 2r3dA1 ARG 114 H -0.45 0.22 0.17 -0.55 8.46 7.84 2r3dA1 ARG 114 HA -0.36 0.18 1.02 -0.75 4.34 4.44 2r3dA1 ARG 114 HB2 -0.16 -0.05 0.04 -0.04 1.90 1.69 2r3dA1 ARG 114 HB3 0.02 0.02 -0.05 -0.04 1.80 1.74 2r3dA1 ARG 114 HG2 -0.03 0.04 -0.20 -0.04 1.67 1.44 2r3dA1 ARG 114 HG3 -0.13 0.02 -0.24 -0.04 1.67 1.27 2r3dA1 ARG 114 HD2 -0.03 0.11 -0.07 -0.04 3.22 3.20 2r3dA1 ARG 114 HD3 -0.07 -0.08 -0.04 -0.04 3.22 2.99 2r3dA1 TYR 115 H -0.32 0.60 0.36 -0.55 8.29 8.38 2r3dA1 TYR 115 HA -0.13 0.17 0.95 -0.75 4.56 4.80 2r3dA1 TYR 115 HB2 -0.59 -0.03 0.07 -0.04 3.06 2.46 2r3dA1 TYR 115 HB3 -0.15 -0.03 -0.00 -0.04 2.98 2.76 2r3dA1 TYR 115 HD2 -0.68 0.06 -0.07 -0.04 7.15 6.42 2r3dA1 TYR 115 HE2 -0.17 -0.01 -0.07 -0.04 6.85 6.56 2r3dA1 THR 116 H 0.06 0.23 0.13 -0.55 8.28 8.14 2r3dA1 THR 116 HA 0.01 0.13 1.08 -0.75 4.39 4.85 2r3dA1 THR 116 HB 0.07 -0.05 0.13 -0.04 4.32 4.42 2r3dA1 THR 116 HG23 0.12 0.08 -0.16 -0.04 1.22 1.22 2r3dA1 PHE 117 H -0.24 0.69 0.25 -0.55 8.34 8.49 2r3dA1 PHE 117 HA -0.03 0.01 0.47 -0.75 4.62 4.32 2r3dA1 PHE 117 HB2 -0.52 0.08 0.16 -0.04 3.15 2.82 2r3dA1 PHE 117 HB3 -1.46 -0.21 0.13 -0.04 3.06 1.48 2r3dA1 PHE 117 HD2 -0.16 -0.01 -0.17 -0.04 7.28 6.91 2r3dA1 PHE 117 HE2 0.12 0.02 -0.15 -0.04 7.38 7.32 2r3dA1 PHE 117 HZ -0.17 0.02 -0.11 -0.04 7.32 7.02 2r3dA1 ALA 118 H 0.16 0.08 0.20 -0.55 8.40 8.30 2r3dA1 ALA 118 HA -0.05 0.20 0.65 -0.75 4.34 4.39 2r3dA1 ALA 118 HB3 0.09 0.00 0.11 -0.04 1.41 1.58 2r3dA1 PHE 119 H -0.39 0.00 -0.09 -0.55 8.34 7.31 2r3dA1 PHE 119 HA 0.09 0.23 0.92 -0.75 4.62 5.11 2r3dA1 PHE 119 HB2 0.05 0.00 0.09 -0.04 3.15 3.25 2r3dA1 PHE 119 HB3 0.05 0.02 -0.01 -0.04 3.06 3.08 2r3dA1 PHE 119 HD2 0.07 0.14 -0.12 -0.04 7.28 7.33 2r3dA1 PHE 119 HE2 -0.02 0.02 -0.07 -0.04 7.38 7.28 2r3dA1 PHE 119 HZ -1.13 0.03 -0.08 -0.04 7.32 6.11 2r3dA1 GLY 120 H 0.25 0.08 0.15 -0.55 8.43 8.36 2r3dA1 GLY 120 HA2 0.13 0.23 0.69 -0.51 4.01 4.56 2r3dA1 GLY 120 HA3 0.07 0.00 0.34 -0.51 4.01 3.92 2r3dA1 GLY 121 H -0.38 0.21 0.13 -0.55 8.43 7.84 2r3dA1 GLY 121 HA2 -1.14 0.17 0.60 -0.51 4.01 3.13 2r3dA1 GLY 121 HA3 -1.57 0.12 0.34 -0.51 4.01 2.38 2r3dA1 ASN 122 H -0.21 -0.01 -0.30 -0.55 8.53 7.45 2r3dA1 ASN 122 HA -0.39 0.15 0.44 -0.75 4.76 4.21 2r3dA1 ASN 122 HB2 -0.06 -0.02 0.10 -0.04 2.88 2.86 2r3dA1 ASN 122 HB3 -0.09 0.09 0.09 -0.04 2.79 2.85 2r3dA1 ASN 122 HD21 0.04 0.04 0.02 -0.04 7.03 7.09 2r3dA1 ASN 122 HD22 -0.01 0.05 0.03 -0.04 7.74 7.76 2r3dA1 TYR 123 H -0.20 0.19 0.17 -0.55 8.29 7.89 2r3dA1 TYR 123 HA -0.05 0.13 0.38 -0.75 4.56 4.27 2r3dA1 TYR 123 HB2 -0.03 -0.01 0.15 -0.04 3.06 3.13 2r3dA1 TYR 123 HB3 -0.02 -0.00 0.00 -0.04 2.98 2.92 2r3dA1 TYR 123 HD2 -0.02 -0.01 0.04 -0.04 7.15 7.11 2r3dA1 TYR 123 HE2 -0.02 0.07 0.01 -0.04 6.85 6.87 2r3dA1 ASP 124 H 0.08 0.11 -0.09 -0.55 8.40 7.96 2r3dA1 ASP 124 HA 0.05 0.07 0.33 -0.75 4.63 4.33 2r3dA1 ASP 124 HB2 0.03 -0.05 0.03 -0.04 2.71 2.68 2r3dA1 ASP 124 HB3 0.03 0.07 -0.03 -0.04 2.70 2.73 2r3dA1 ARG 125 H 0.01 0.06 -0.37 -0.55 8.46 7.61 2r3dA1 ARG 125 HA -0.00 0.08 0.45 -0.75 4.34 4.12 2r3dA1 ARG 125 HB2 0.04 -0.06 0.06 -0.04 1.90 1.90 2r3dA1 ARG 125 HB3 0.01 0.15 0.05 -0.04 1.80 1.96 2r3dA1 ARG 125 HG2 0.20 -0.14 0.05 -0.04 1.67 1.74 2r3dA1 ARG 125 HG3 -0.03 0.07 -0.24 -0.04 1.67 1.43 2r3dA1 ARG 125 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 2r3dA1 ARG 125 HD3 -0.04 -0.03 0.08 -0.04 3.22 3.19 2r3dA1 LEU 126 H -0.02 0.53 -0.06 -0.55 8.37 8.27 2r3dA1 LEU 126 HA -0.05 0.00 0.33 -0.75 4.35 3.88 2r3dA1 LEU 126 HB2 0.05 -0.01 0.04 -0.04 1.64 1.68 2r3dA1 LEU 126 HB3 0.08 0.04 -0.04 -0.04 1.64 1.68 2r3dA1 LEU 126 HG -0.12 0.11 -0.11 -0.04 1.64 1.48 2r3dA1 LEU 126 HD13 -0.11 -0.02 -0.10 -0.04 0.93 0.66 2r3dA1 LEU 126 HD23 0.18 -0.02 -0.01 -0.04 0.89 0.99 2r3dA1 GLU 127 H 0.04 0.71 -0.15 -0.55 8.60 8.65 2r3dA1 GLU 127 HA 0.01 0.14 0.44 -0.75 4.29 4.13 2r3dA1 GLU 127 HB2 0.02 0.07 0.05 -0.04 2.09 2.19 2r3dA1 GLU 127 HB3 0.00 -0.03 -0.04 -0.04 1.99 1.88 2r3dA1 GLU 127 HG2 0.03 -0.01 0.06 -0.04 2.34 2.38 2r3dA1 GLU 127 HG3 0.10 0.17 0.09 -0.04 2.34 2.66 2r3dA1 GLN 128 H -0.01 0.38 -0.30 -0.55 8.47 7.99 2r3dA1 GLN 128 HA -0.02 -0.00 0.41 -0.75 4.36 3.99 2r3dA1 GLN 128 HB2 -0.01 0.06 0.17 -0.04 2.15 2.33 2r3dA1 GLN 128 HB3 -0.04 0.15 0.24 -0.04 2.02 2.33 2r3dA1 GLN 128 HG2 -0.02 -0.05 -0.01 -0.04 2.40 2.29 2r3dA1 GLN 128 HG3 -0.04 0.00 -0.17 -0.04 2.39 2.14 2r3dA1 GLN 128 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.90 2r3dA1 GLN 128 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.62 2r3dA1 LEU 129 H -0.09 0.52 -0.05 -0.55 8.37 8.21 2r3dA1 LEU 129 HA -0.11 0.03 0.39 -0.75 4.35 3.91 2r3dA1 LEU 129 HB2 -0.21 0.06 0.06 -0.04 1.64 1.51 2r3dA1 LEU 129 HB3 -0.26 -0.07 -0.03 -0.04 1.64 1.24 2r3dA1 LEU 129 HG -0.24 0.22 -0.01 -0.04 1.64 1.57 2r3dA1 LEU 129 HD13 -1.05 -0.03 -0.07 -0.04 0.93 -0.26 2r3dA1 LEU 129 HD23 -0.21 -0.02 -0.05 -0.04 0.89 0.57 2r3dA1 ALA 130 H -0.05 0.52 -0.24 -0.55 8.40 8.08 2r3dA1 ALA 130 HA -0.06 0.05 0.55 -0.75 4.34 4.13 2r3dA1 ALA 130 HB3 -0.02 -0.02 0.02 -0.04 1.41 1.35 2r3dA1 GLY 131 H -0.03 0.39 -0.34 -0.55 8.43 7.90 2r3dA1 GLY 131 HA2 -0.02 0.01 0.28 -0.51 4.01 3.77 2r3dA1 GLY 131 HA3 -0.02 0.04 0.51 -0.51 4.01 4.02 2r3dA1 ASN 132 H -0.02 0.33 -0.11 -0.55 8.53 8.19 2r3dA1 ASN 132 HA -0.01 0.07 0.62 -0.75 4.76 4.68 2r3dA1 ASN 132 HB2 -0.01 -0.03 -0.22 -0.04 2.88 2.57 2r3dA1 ASN 132 HB3 -0.01 0.03 -0.18 -0.04 2.79 2.59 2r3dA1 ASN 132 HD21 -0.02 -0.04 -0.10 -0.04 7.03 6.83 2r3dA1 ASN 132 HD22 -0.02 -0.01 -0.20 -0.04 7.74 7.47 2r3dA1 LEU 133 H -0.02 0.13 0.06 -0.55 8.37 8.00 2r3dA1 LEU 133 HA -0.02 0.15 0.64 -0.75 4.35 4.37 2r3dA1 LEU 133 HB2 -0.02 -0.01 0.01 -0.04 1.64 1.58 2r3dA1 LEU 133 HB3 -0.03 -0.08 0.09 -0.04 1.64 1.57 2r3dA1 LEU 133 HG -0.01 0.04 -0.07 -0.04 1.64 1.55 2r3dA1 LEU 133 HD13 -0.02 0.01 -0.03 -0.04 0.93 0.86 2r3dA1 LEU 133 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.79 2r3dA1 ARG 134 H -0.06 0.15 0.12 -0.55 8.46 8.12 2r3dA1 ARG 134 HA -0.05 0.14 0.36 -0.75 4.34 4.04 2r3dA1 ARG 134 HB2 -0.16 -0.06 0.14 -0.04 1.90 1.78 2r3dA1 ARG 134 HB3 -0.14 0.08 -0.01 -0.04 1.80 1.68 2r3dA1 ARG 134 HG2 -0.19 0.08 0.04 -0.04 1.67 1.56 2r3dA1 ARG 134 HG3 -0.17 -0.03 0.06 -0.04 1.67 1.50 2r3dA1 ARG 134 HD2 -0.53 0.02 0.01 -0.04 3.22 2.68 2r3dA1 ARG 134 HD3 -1.67 0.02 0.02 -0.04 3.22 1.54 2r3dA1 GLU 135 H -0.05 0.02 -0.21 -0.55 8.60 7.81 2r3dA1 GLU 135 HA -0.04 0.23 0.32 -0.75 4.29 4.06 2r3dA1 GLU 135 HB2 -0.02 0.06 0.06 -0.04 2.09 2.14 2r3dA1 GLU 135 HB3 -0.04 -0.02 0.04 -0.04 1.99 1.94 2r3dA1 GLU 135 HG2 -0.03 -0.15 -0.06 -0.04 2.34 2.06 2r3dA1 GLU 135 HG3 -0.02 0.06 -0.25 -0.04 2.34 2.09 2r3dA1 ASN 136 H -0.03 0.43 -0.76 -0.55 8.53 7.63 2r3dA1 ASN 136 HA -0.02 0.18 0.86 -0.75 4.76 5.03 2r3dA1 ASN 136 HB2 -0.02 -0.04 0.03 -0.04 2.88 2.81 2r3dA1 ASN 136 HB3 -0.01 0.01 0.15 -0.04 2.79 2.89 2r3dA1 ASN 136 HD21 -0.01 0.02 -0.08 -0.04 7.03 6.92 2r3dA1 ASN 136 HD22 -0.02 -0.13 -0.03 -0.04 7.74 7.52 2r3dA1 ILE 137 H -0.02 0.59 -0.11 -0.55 8.25 8.16 2r3dA1 ILE 137 HA -0.01 0.12 0.88 -0.75 4.18 4.41 2r3dA1 ILE 137 HB -0.01 0.00 0.12 -0.04 1.89 1.96 2r3dA1 ILE 137 HG12 -0.01 0.04 -0.20 -0.04 1.49 1.28 2r3dA1 ILE 137 HG13 -0.01 0.18 -0.38 -0.04 1.21 0.95 2r3dA1 ILE 137 HG23 0.00 0.01 -0.17 -0.04 0.93 0.74 2r3dA1 ILE 137 HD13 0.01 -0.02 -0.21 -0.04 0.88 0.62 2r3dA1 GLU 138 H -0.01 0.14 -0.02 -0.55 8.60 8.17 2r3dA1 GLU 138 HA -0.01 0.03 -0.01 -0.75 4.29 3.55 2r3dA1 GLU 138 HB2 -0.01 -0.01 -0.04 -0.04 2.09 1.99 2r3dA1 GLU 138 HB3 -0.01 -0.03 -0.26 -0.04 1.99 1.65 2r3dA1 GLU 138 HG2 -0.01 -0.07 -0.15 -0.04 2.34 2.07 2r3dA1 GLU 138 HG3 -0.01 0.04 -0.10 -0.04 2.34 2.22 2r3dA1 LEU 139 H -0.01 0.50 0.02 -0.55 8.37 8.34 2r3dA1 LEU 139 HA -0.00 0.12 0.82 -0.75 4.35 4.54 2r3dA1 LEU 139 HB2 -0.01 0.12 0.10 -0.04 1.64 1.81 2r3dA1 LEU 139 HB3 -0.01 -0.06 0.05 -0.04 1.64 1.59 2r3dA1 LEU 139 HG -0.00 0.16 -0.12 -0.04 1.64 1.64 2r3dA1 LEU 139 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.84 2r3dA1 LEU 139 HD23 0.02 0.03 -0.06 -0.04 0.89 0.84 2r3dA1 GLY 140 H -0.01 0.29 0.20 -0.55 8.43 8.37 2r3dA1 GLY 140 HA2 -0.05 0.12 0.30 -0.51 4.01 3.87 2r3dA1 GLY 140 HA3 -0.02 0.17 0.61 -0.51 4.01 4.25 2r3dA1 ASN 141 H -0.03 0.27 0.04 -0.55 8.53 8.26 2r3dA1 ASN 141 HA 0.02 0.10 0.44 -0.75 4.76 4.56 2r3dA1 ASN 141 HB2 -0.02 0.06 0.12 -0.04 2.88 2.99 2r3dA1 ASN 141 HB3 -0.01 0.05 0.06 -0.04 2.79 2.84 2r3dA1 ASN 141 HD21 -0.03 0.53 0.25 -0.04 7.03 7.74 2r3dA1 ASN 141 HD22 -0.03 -0.01 0.03 -0.04 7.74 7.69 2r3dA1 GLY 142 H -0.01 0.14 -0.16 -0.55 8.43 7.85 2r3dA1 GLY 142 HA2 -0.00 0.06 0.43 -0.51 4.01 3.98 2r3dA1 GLY 142 HA3 -0.01 0.12 0.21 -0.51 4.01 3.82 2r3dA1 PRO 143 HA -0.00 0.07 0.35 -0.51 4.44 4.35 2r3dA1 PRO 143 HB2 0.00 -0.02 -0.02 -0.04 2.28 2.21 2r3dA1 PRO 143 HB3 0.00 0.22 -0.01 -0.04 2.02 2.18 2r3dA1 PRO 143 HG2 -0.01 -0.01 -0.67 -0.04 2.03 1.30 2r3dA1 PRO 143 HG3 -0.00 0.05 -0.21 -0.04 2.03 1.82 2r3dA1 PRO 143 HD2 -0.01 -0.08 -0.53 -0.04 3.68 3.03 2r3dA1 PRO 143 HD3 -0.01 0.09 -0.13 -0.04 3.65 3.57 2r3dA1 LEU 144 H 0.01 0.44 -0.36 -0.55 8.37 7.92 2r3dA1 LEU 144 HA 0.03 0.05 0.32 -0.75 4.35 4.00 2r3dA1 LEU 144 HB2 0.05 0.07 0.07 -0.04 1.64 1.80 2r3dA1 LEU 144 HB3 0.06 0.05 0.13 -0.04 1.64 1.84 2r3dA1 LEU 144 HG 0.11 -0.04 -0.21 -0.04 1.64 1.45 2r3dA1 LEU 144 HD13 0.09 -0.00 -0.05 -0.04 0.93 0.92 2r3dA1 LEU 144 HD23 0.23 0.01 -0.09 -0.04 0.89 1.00 2r3dA1 GLU 145 H 0.02 0.62 -0.10 -0.55 8.60 8.59 2r3dA1 GLU 145 HA 0.01 -0.04 0.38 -0.75 4.29 3.88 2r3dA1 GLU 145 HB2 0.00 -0.07 0.17 -0.04 2.09 2.16 2r3dA1 GLU 145 HB3 0.01 0.20 0.27 -0.04 1.99 2.42 2r3dA1 GLU 145 HG2 0.01 0.09 -0.36 -0.04 2.34 2.04 2r3dA1 GLU 145 HG3 0.02 -0.23 0.05 -0.04 2.34 2.13 2r3dA1 GLU 146 H 0.01 0.57 -0.25 -0.55 8.60 8.38 2r3dA1 GLU 146 HA 0.01 -0.01 0.41 -0.75 4.29 3.96 2r3dA1 GLU 146 HB2 -0.00 0.13 0.10 -0.04 2.09 2.28 2r3dA1 GLU 146 HB3 -0.00 -0.03 -0.01 -0.04 1.99 1.91 2r3dA1 GLU 146 HG2 0.01 -0.04 -0.02 -0.04 2.34 2.25 2r3dA1 GLU 146 HG3 0.01 0.07 0.01 -0.04 2.34 2.38 2r3dA1 ALA 147 H -0.00 0.57 -0.15 -0.55 8.40 8.27 2r3dA1 ALA 147 HA -0.06 -0.01 0.37 -0.75 4.34 3.90 2r3dA1 ALA 147 HB3 -0.02 0.04 0.14 -0.04 1.41 1.53 2r3dA1 ILE 148 H -0.01 0.62 -0.19 -0.55 8.25 8.12 2r3dA1 ILE 148 HA -0.03 0.02 0.26 -0.75 4.18 3.68 2r3dA1 ILE 148 HB -0.01 0.10 0.04 -0.04 1.89 1.97 2r3dA1 ILE 148 HG12 0.03 -0.02 -0.09 -0.04 1.49 1.37 2r3dA1 ILE 148 HG13 0.02 0.15 -0.01 -0.04 1.21 1.33 2r3dA1 ILE 148 HG23 -0.02 -0.02 -0.31 -0.04 0.93 0.54 2r3dA1 ILE 148 HD13 0.02 -0.04 -0.26 -0.04 0.88 0.56 2r3dA1 SER 149 H -0.00 0.36 -0.25 -0.55 8.46 8.02 2r3dA1 SER 149 HA -0.04 0.01 0.36 -0.75 4.49 4.07 2r3dA1 SER 149 HB2 0.06 0.12 0.12 -0.04 3.95 4.21 2r3dA1 SER 149 HB3 0.19 -0.01 -0.03 -0.04 3.93 4.03 2r3dA1 ALA 150 H 0.01 0.60 -0.18 -0.55 8.40 8.28 2r3dA1 ALA 150 HA 0.09 -0.01 0.28 -0.75 4.34 3.95 2r3dA1 ALA 150 HB3 -0.06 0.02 0.00 -0.04 1.41 1.34 2r3dA1 LEU 151 H -0.10 0.63 -0.19 -0.55 8.37 8.15 2r3dA1 LEU 151 HA -0.26 -0.02 0.35 -0.75 4.35 3.67 2r3dA1 LEU 151 HB2 -0.21 0.14 0.09 -0.04 1.64 1.62 2r3dA1 LEU 151 HB3 -0.39 -0.01 -0.13 -0.04 1.64 1.07 2r3dA1 LEU 151 HG -1.19 -0.04 -0.07 -0.04 1.64 0.30 2r3dA1 LEU 151 HD13 -0.62 0.01 -0.11 -0.04 0.93 0.17 2r3dA1 LEU 151 HD23 -0.28 -0.02 -0.15 -0.04 0.89 0.41 2r3dA1 TYR 152 H 0.08 0.49 -0.28 -0.55 8.29 8.03 2r3dA1 TYR 152 HA 0.01 0.02 0.41 -0.75 4.56 4.25 2r3dA1 TYR 152 HB2 -0.14 0.05 0.02 -0.04 3.06 2.95 2r3dA1 TYR 152 HB3 -0.34 0.09 0.14 -0.04 2.98 2.83 2r3dA1 TYR 152 HD2 -0.80 0.15 -0.11 -0.04 7.15 6.35 2r3dA1 TYR 152 HE2 -0.20 -0.02 0.03 -0.04 6.85 6.62 2r3dA1 TYR 153 H 0.19 0.56 -0.17 -0.55 8.29 8.33 2r3dA1 TYR 153 HA 0.05 0.12 0.64 -0.75 4.56 4.61 2r3dA1 TYR 153 HB2 0.09 0.14 -0.04 -0.04 3.06 3.21 2r3dA1 TYR 153 HB3 0.07 -0.17 0.07 -0.04 2.98 2.90 2r3dA1 TYR 153 HD2 0.11 0.03 -0.05 -0.04 7.15 7.20 2r3dA1 TYR 153 HE2 0.09 -0.02 -0.04 -0.04 6.85 6.84 2r3dA1 TYR 154 H 0.20 0.43 -0.48 -0.55 8.29 7.89 2r3dA1 TYR 154 HA 0.01 -0.04 0.38 -0.75 4.56 4.15 2r3dA1 TYR 154 HB2 -0.06 0.10 0.08 -0.04 3.06 3.14 2r3dA1 TYR 154 HB3 -0.07 0.08 0.07 -0.04 2.98 3.03 2r3dA1 TYR 154 HD2 -0.48 0.09 -0.07 -0.04 7.15 6.64 2r3dA1 TYR 154 HE2 -0.08 -0.03 -0.08 -0.04 6.85 6.62 2r3dA1 SER 155 H 0.05 0.26 -0.18 -0.55 8.46 8.05 2r3dA1 SER 155 HA -0.16 0.08 0.29 -0.75 4.49 3.94 2r3dA1 SER 155 HB2 0.08 -0.00 0.06 -0.04 3.95 4.05 2r3dA1 SER 155 HB3 0.22 0.03 0.06 -0.04 3.93 4.19 2r3dA1 THR 156 H 0.01 0.20 -0.47 -0.55 8.28 7.48 2r3dA1 THR 156 HA -0.01 0.19 0.80 -0.75 4.39 4.61 2r3dA1 THR 156 HB 0.05 -0.01 0.13 -0.04 4.32 4.45 2r3dA1 THR 156 HG23 0.03 -0.01 -0.04 -0.04 1.22 1.16 2r3dA1 GLY 157 H -0.10 0.44 -0.23 -0.55 8.43 8.01 2r3dA1 GLY 157 HA2 -0.09 0.05 0.29 -0.51 4.01 3.75 2r3dA1 GLY 157 HA3 -0.04 0.11 0.56 -0.51 4.01 4.12 2r3dA1 GLY 158 H 0.05 0.40 -0.08 -0.55 8.43 8.25 2r3dA1 GLY 158 HA2 -0.03 0.12 0.52 -0.51 4.01 4.11 2r3dA1 GLY 158 HA3 -0.02 -0.02 0.25 -0.51 4.01 3.70 2r3dA1 THR 159 H 0.08 0.18 -0.31 -0.55 8.28 7.68 2r3dA1 THR 159 HA 0.06 0.16 0.98 -0.75 4.39 4.83 2r3dA1 THR 159 HB 0.27 -0.06 -0.03 -0.04 4.32 4.46 2r3dA1 THR 159 HG23 -0.01 0.03 -0.23 -0.04 1.22 0.97 2r3dA1 GLN 160 H 0.03 0.12 0.09 -0.55 8.47 8.16 2r3dA1 GLN 160 HA 0.07 0.17 0.52 -0.75 4.36 4.36 2r3dA1 GLN 160 HB2 -0.00 -0.08 0.08 -0.04 2.15 2.10 2r3dA1 GLN 160 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 2r3dA1 GLN 160 HG2 0.01 0.03 0.02 -0.04 2.40 2.41 2r3dA1 GLN 160 HG3 0.00 0.03 0.02 -0.04 2.39 2.40 2r3dA1 GLN 160 HE21 0.01 0.04 -0.02 -0.04 6.97 6.96 2r3dA1 GLN 160 HE22 0.01 -0.02 0.01 -0.04 7.69 7.64 2r3dA1 LEU 161 H 0.05 0.18 0.16 -0.55 8.37 8.20 2r3dA1 LEU 161 HA -0.10 0.06 0.32 -0.75 4.35 3.88 2r3dA1 LEU 161 HB2 0.03 0.03 0.13 -0.04 1.64 1.79 2r3dA1 LEU 161 HB3 -0.04 0.07 0.11 -0.04 1.64 1.75 2r3dA1 LEU 161 HG -0.19 -0.01 -0.27 -0.04 1.64 1.13 2r3dA1 LEU 161 HD13 -0.20 -0.01 0.00 -0.04 0.93 0.68 2r3dA1 LEU 161 HD23 -0.16 0.01 -0.02 -0.04 0.89 0.68 2r3dA1 PRO 162 HA -0.08 0.21 0.34 -0.51 4.44 4.40 2r3dA1 PRO 162 HB2 -0.04 -0.05 0.01 -0.04 2.28 2.16 2r3dA1 PRO 162 HB3 -0.04 0.25 0.09 -0.04 2.02 2.27 2r3dA1 PRO 162 HG2 -0.03 0.02 0.05 -0.04 2.03 2.03 2r3dA1 PRO 162 HG3 -0.05 0.18 0.08 -0.04 2.03 2.20 2r3dA1 PRO 162 HD2 -0.02 -0.01 -0.09 -0.04 3.68 3.52 2r3dA1 PRO 162 HD3 -0.03 0.03 0.13 -0.04 3.65 3.75 2r3dA1 THR 163 H -0.05 0.18 -0.35 -0.55 8.28 7.51 2r3dA1 THR 163 HA -0.06 0.08 0.41 -0.75 4.39 4.07 2r3dA1 THR 163 HB -0.04 0.10 0.05 -0.04 4.32 4.40 2r3dA1 THR 163 HG23 -0.04 -0.00 -0.08 -0.04 1.22 1.06 2r3dA1 LEU 164 H -0.15 0.44 -0.23 -0.55 8.37 7.88 2r3dA1 LEU 164 HA -0.39 0.03 0.28 -0.75 4.35 3.51 2r3dA1 LEU 164 HB2 -0.42 0.07 -0.09 -0.04 1.64 1.16 2r3dA1 LEU 164 HB3 -0.37 0.10 0.08 -0.04 1.64 1.42 2r3dA1 LEU 164 HG -0.83 -0.05 -0.29 -0.04 1.64 0.43 2r3dA1 LEU 164 HD13 -0.66 0.00 -0.09 -0.04 0.93 0.14 2r3dA1 LEU 164 HD23 -1.07 0.00 -0.10 -0.04 0.89 -0.32 2r3dA1 ALA 165 H -0.17 0.67 -0.15 -0.55 8.40 8.20 2r3dA1 ALA 165 HA 0.19 -0.02 0.37 -0.75 4.34 4.13 2r3dA1 ALA 165 HB3 -0.07 0.05 0.02 -0.04 1.41 1.36 2r3dA1 ARG 166 H -0.08 0.53 -0.25 -0.55 8.46 8.11 2r3dA1 ARG 166 HA 0.00 0.00 0.37 -0.75 4.34 3.96 2r3dA1 ARG 166 HB2 -0.04 0.14 0.12 -0.04 1.90 2.08 2r3dA1 ARG 166 HB3 -0.06 0.11 0.15 -0.04 1.80 1.96 2r3dA1 ARG 166 HG2 -0.02 -0.06 -0.19 -0.04 1.67 1.36 2r3dA1 ARG 166 HG3 -0.01 -0.02 -0.03 -0.04 1.67 1.57 2r3dA1 ARG 166 HD2 -0.03 0.05 -0.04 -0.04 3.22 3.17 2r3dA1 ARG 166 HD3 -0.03 -0.00 -0.04 -0.04 3.22 3.10 2r3dA1 SER 167 H -0.15 0.55 -0.32 -0.55 8.46 7.99 2r3dA1 SER 167 HA -0.06 -0.03 0.37 -0.75 4.49 4.03 2r3dA1 SER 167 HB2 -0.41 0.21 0.12 -0.04 3.95 3.83 2r3dA1 SER 167 HB3 -0.21 -0.06 0.05 -0.04 3.93 3.67 2r3dA1 PHE 168 H -0.11 0.48 -0.24 -0.55 8.34 7.92 2r3dA1 PHE 168 HA 0.05 0.00 0.46 -0.75 4.62 4.38 2r3dA1 PHE 168 HB2 0.09 0.16 0.14 -0.04 3.15 3.50 2r3dA1 PHE 168 HB3 0.19 -0.05 -0.03 -0.04 3.06 3.14 2r3dA1 PHE 168 HD2 0.11 -0.05 -0.07 -0.04 7.28 7.23 2r3dA1 PHE 168 HE2 -0.18 -0.02 -0.15 -0.04 7.38 6.99 2r3dA1 PHE 168 HZ 0.25 0.00 -0.13 -0.04 7.32 7.40 2r3dA1 ILE 169 H 0.16 0.57 -0.19 -0.55 8.25 8.25 2r3dA1 ILE 169 HA 0.21 -0.04 0.34 -0.75 4.18 3.94 2r3dA1 ILE 169 HB 0.08 0.23 0.14 -0.04 1.89 2.30 2r3dA1 ILE 169 HG12 0.24 -0.12 -0.03 -0.04 1.49 1.54 2r3dA1 ILE 169 HG13 0.14 0.13 0.00 -0.04 1.21 1.44 2r3dA1 ILE 169 HG23 0.09 -0.03 -0.14 -0.04 0.93 0.81 2r3dA1 ILE 169 HD13 0.06 -0.04 -0.30 -0.04 0.88 0.56 2r3dA1 ILE 170 H 0.07 0.45 -0.31 -0.55 8.25 7.91 2r3dA1 ILE 170 HA 0.06 0.03 0.35 -0.75 4.18 3.86 2r3dA1 ILE 170 HB 0.03 0.12 0.12 -0.04 1.89 2.12 2r3dA1 ILE 170 HG12 0.02 0.07 -0.06 -0.04 1.49 1.48 2r3dA1 ILE 170 HG13 0.02 0.16 -0.01 -0.04 1.21 1.34 2r3dA1 ILE 170 HG23 0.03 -0.04 -0.27 -0.04 0.93 0.61 2r3dA1 ILE 170 HD13 -0.00 -0.05 -0.11 -0.04 0.88 0.68 2r3dA1 CYS 171 H 0.10 0.61 -0.04 -0.55 8.50 8.62 2r3dA1 CYS 171 HA 0.11 -0.02 0.33 -0.75 4.58 4.25 2r3dA1 CYS 171 HB2 0.18 0.08 0.16 -0.04 2.97 3.35 2r3dA1 CYS 171 HB3 0.14 -0.05 -0.03 -0.04 2.97 3.00 2r3dA1 ILE 172 H 0.14 0.84 -0.09 -0.55 8.25 8.60 2r3dA1 ILE 172 HA 0.08 -0.03 0.44 -0.75 4.18 3.91 2r3dA1 ILE 172 HB 0.10 0.13 0.12 -0.04 1.89 2.19 2r3dA1 ILE 172 HG12 -0.01 -0.11 0.11 -0.04 1.49 1.44 2r3dA1 ILE 172 HG13 0.12 0.06 0.10 -0.04 1.21 1.46 2r3dA1 ILE 172 HG23 -0.11 -0.02 -0.10 -0.04 0.93 0.65 2r3dA1 ILE 172 HD13 -0.18 -0.01 -0.04 -0.04 0.88 0.60 2r3dA1 GLN 173 H 0.13 0.52 -0.19 -0.55 8.47 8.39 2r3dA1 GLN 173 HA 0.12 -0.04 0.61 -0.75 4.36 4.29 2r3dA1 GLN 173 HB2 0.08 0.18 0.17 -0.04 2.15 2.54 2r3dA1 GLN 173 HB3 0.06 -0.06 0.00 -0.04 2.02 1.97 2r3dA1 GLN 173 HG2 0.09 -0.08 0.03 -0.04 2.40 2.40 2r3dA1 GLN 173 HG3 0.22 0.11 0.09 -0.04 2.39 2.77 2r3dA1 GLN 173 HE21 -0.09 0.01 -0.02 -0.04 6.97 6.82 2r3dA1 GLN 173 HE22 -0.07 -0.05 -0.04 -0.04 7.69 7.49 2r3dA1 MET 174 H 0.10 0.62 -0.04 -0.55 8.47 8.60 2r3dA1 MET 174 HA 0.12 0.05 0.46 -0.75 4.52 4.39 2r3dA1 MET 174 HB2 0.11 0.07 0.05 -0.04 2.15 2.34 2r3dA1 MET 174 HB3 0.10 -0.06 0.06 -0.04 2.03 2.09 2r3dA1 MET 174 HG2 0.02 -0.04 -0.02 -0.04 2.63 2.55 2r3dA1 MET 174 HG3 0.05 0.23 0.09 -0.04 2.56 2.89 2r3dA1 MET 174 HE3 -0.10 -0.03 -0.09 -0.04 2.10 1.83 2r3dA1 ILE 175 H 0.11 0.25 -0.43 -0.55 8.25 7.63 2r3dA1 ILE 175 HA 0.11 0.20 0.93 -0.75 4.18 4.66 2r3dA1 ILE 175 HB 0.12 0.05 0.13 -0.04 1.89 2.15 2r3dA1 ILE 175 HG12 0.37 0.02 -0.17 -0.04 1.49 1.67 2r3dA1 ILE 175 HG13 0.19 -0.03 -0.19 -0.04 1.21 1.14 2r3dA1 ILE 175 HG23 0.09 0.00 -0.19 -0.04 0.93 0.80 2r3dA1 ILE 175 HD13 0.24 -0.02 -0.09 -0.04 0.88 0.96 2r3dA1 SER 176 H 0.05 0.22 0.18 -0.55 8.46 8.36 2r3dA1 SER 176 HA -0.05 0.10 0.46 -0.75 4.49 4.25 2r3dA1 SER 176 HB2 -0.02 0.11 0.29 -0.04 3.95 4.29 2r3dA1 SER 176 HB3 -0.08 0.04 0.07 -0.04 3.93 3.92 2r3dA1 GLU 177 H 0.03 0.44 0.16 -0.55 8.60 8.68 2r3dA1 GLU 177 HA -0.02 0.06 0.46 -0.75 4.29 4.04 2r3dA1 GLU 177 HB2 0.09 0.24 0.19 -0.04 2.09 2.57 2r3dA1 GLU 177 HB3 0.13 -0.07 0.07 -0.04 1.99 2.08 2r3dA1 GLU 177 HG2 0.10 0.13 0.06 -0.04 2.34 2.58 2r3dA1 GLU 177 HG3 0.15 -0.06 0.05 -0.04 2.34 2.43 2r3dA1 ALA 178 H 0.06 0.26 -0.42 -0.55 8.40 7.76 2r3dA1 ALA 178 HA 0.11 -0.07 0.29 -0.75 4.34 3.92 2r3dA1 ALA 178 HB3 0.10 0.03 -0.08 -0.04 1.41 1.42 2r3dA1 ALA 179 H -0.06 0.38 -0.39 -0.55 8.40 7.78 2r3dA1 ALA 179 HA -0.12 0.02 0.33 -0.75 4.34 3.82 2r3dA1 ALA 179 HB3 -0.14 0.03 0.04 -0.04 1.41 1.30 2r3dA1 ARG 180 H -0.16 0.35 -0.24 -0.55 8.46 7.87 2r3dA1 ARG 180 HA -0.23 0.05 0.44 -0.75 4.34 3.84 2r3dA1 ARG 180 HB2 -0.41 0.05 0.18 -0.04 1.90 1.68 2r3dA1 ARG 180 HB3 -1.19 -0.05 0.05 -0.04 1.80 0.58 2r3dA1 ARG 180 HG2 -0.82 -0.02 -0.08 -0.04 1.67 0.72 2r3dA1 ARG 180 HG3 -0.48 0.30 0.05 -0.04 1.67 1.50 2r3dA1 ARG 180 HD2 -0.71 -0.09 -0.04 -0.04 3.22 2.33 2r3dA1 ARG 180 HD3 -2.96 -0.06 -0.02 -0.04 3.22 0.14 2r3dA1 PHE 181 H 0.11 0.56 -0.11 -0.55 8.34 8.34 2r3dA1 PHE 181 HA 0.09 0.13 1.29 -0.75 4.62 5.38 2r3dA1 PHE 181 HB2 0.08 -0.11 0.18 -0.04 3.15 3.26 2r3dA1 PHE 181 HB3 0.14 -0.02 0.16 -0.04 3.06 3.30 2r3dA1 PHE 181 HD2 0.04 0.12 -0.03 -0.04 7.28 7.36 2r3dA1 PHE 181 HE2 0.06 -0.02 -0.06 -0.04 7.38 7.32 2r3dA1 PHE 181 HZ 0.40 -0.00 -0.02 -0.04 7.32 7.65 2r3dA1 GLN 182 H 0.17 0.32 0.01 -0.55 8.47 8.42 2r3dA1 GLN 182 HA 0.09 0.13 0.54 -0.75 4.36 4.36 2r3dA1 GLN 182 HB2 0.08 0.08 -0.00 -0.04 2.15 2.27 2r3dA1 GLN 182 HB3 0.13 0.20 0.01 -0.04 2.02 2.31 2r3dA1 GLN 182 HG2 0.08 -0.09 -0.13 -0.04 2.40 2.21 2r3dA1 GLN 182 HG3 0.05 -0.04 0.04 -0.04 2.39 2.40 2r3dA1 GLN 182 HE21 0.05 -0.02 -0.00 -0.04 6.97 6.95 2r3dA1 GLN 182 HE22 0.07 -0.06 -0.03 -0.04 7.69 7.62 2r3dA1 TYR 183 H 0.32 0.37 0.03 -0.55 8.29 8.45 2r3dA1 TYR 183 HA 0.07 0.06 0.51 -0.75 4.56 4.45 2r3dA1 TYR 183 HB2 0.10 0.09 0.16 -0.04 3.06 3.36 2r3dA1 TYR 183 HB3 0.09 0.02 0.11 -0.04 2.98 3.16 2r3dA1 TYR 183 HD2 0.01 0.04 -0.16 -0.04 7.15 7.01 2r3dA1 TYR 183 HE2 0.00 -0.06 -0.12 -0.04 6.85 6.63 2r3dA1 ILE 184 H 0.29 0.24 -0.23 -0.55 8.25 8.00 2r3dA1 ILE 184 HA 0.04 0.02 0.54 -0.75 4.18 4.03 2r3dA1 ILE 184 HB 0.18 0.20 -0.04 -0.04 1.89 2.19 2r3dA1 ILE 184 HG12 0.05 -0.09 -0.01 -0.04 1.49 1.40 2r3dA1 ILE 184 HG13 0.15 -0.07 -0.10 -0.04 1.21 1.14 2r3dA1 ILE 184 HG23 0.08 -0.01 -0.16 -0.04 0.93 0.79 2r3dA1 ILE 184 HD13 -0.14 0.03 -0.00 -0.04 0.88 0.73 2r3dA1 GLU 185 H 0.13 0.68 -0.01 -0.55 8.60 8.85 2r3dA1 GLU 185 HA 0.20 -0.01 0.47 -0.75 4.29 4.19 2r3dA1 GLU 185 HB2 0.03 0.21 0.12 -0.04 2.09 2.41 2r3dA1 GLU 185 HB3 0.07 0.11 0.25 -0.04 1.99 2.38 2r3dA1 GLU 185 HG2 0.09 -0.07 -0.33 -0.04 2.34 1.99 2r3dA1 GLU 185 HG3 0.02 -0.08 -0.00 -0.04 2.34 2.24 2r3dA1 GLY 186 H 0.03 0.56 -0.34 -0.55 8.43 8.13 2r3dA1 GLY 186 HA2 0.03 -0.01 0.45 -0.51 4.01 3.97 2r3dA1 GLY 186 HA3 -0.05 0.09 0.31 -0.51 4.01 3.85 2r3dA1 GLU 187 H -0.09 0.39 -0.17 -0.55 8.60 8.19 2r3dA1 GLU 187 HA -0.09 0.01 0.45 -0.75 4.29 3.91 2r3dA1 GLU 187 HB2 -0.04 0.15 0.19 -0.04 2.09 2.35 2r3dA1 GLU 187 HB3 -0.05 -0.05 0.03 -0.04 1.99 1.88 2r3dA1 GLU 187 HG2 -0.36 0.04 0.07 -0.04 2.34 2.05 2r3dA1 GLU 187 HG3 -0.16 -0.01 0.01 -0.04 2.34 2.14 2r3dA1 MET 188 H 0.02 0.53 -0.23 -0.55 8.47 8.24 2r3dA1 MET 188 HA -0.08 -0.00 0.43 -0.75 4.52 4.11 2r3dA1 MET 188 HB2 0.06 0.18 0.13 -0.04 2.15 2.48 2r3dA1 MET 188 HB3 -0.39 -0.09 0.03 -0.04 2.03 1.54 2r3dA1 MET 188 HG2 0.06 0.27 0.06 -0.04 2.63 2.98 2r3dA1 MET 188 HG3 0.09 0.04 0.02 -0.04 2.56 2.66 2r3dA1 MET 188 HE3 -0.00 -0.00 -0.19 -0.04 2.10 1.86 2r3dA1 ARG 189 H 0.05 0.56 -0.18 -0.55 8.46 8.33 2r3dA1 ARG 189 HA 0.00 -0.05 0.43 -0.75 4.34 3.97 2r3dA1 ARG 189 HB2 0.05 0.19 0.23 -0.04 1.90 2.33 2r3dA1 ARG 189 HB3 0.04 -0.09 0.04 -0.04 1.80 1.75 2r3dA1 ARG 189 HG2 0.18 -0.08 0.10 -0.04 1.67 1.83 2r3dA1 ARG 189 HG3 0.31 0.10 0.07 -0.04 1.67 2.12 2r3dA1 ARG 189 HD2 0.09 -0.02 -0.04 -0.04 3.22 3.21 2r3dA1 ARG 189 HD3 0.09 0.06 -0.22 -0.04 3.22 3.11 2r3dA1 THR 190 H -0.00 0.52 -0.27 -0.55 8.28 7.98 2r3dA1 THR 190 HA 0.04 -0.01 0.40 -0.75 4.39 4.07 2r3dA1 THR 190 HB 0.03 0.20 0.18 -0.04 4.32 4.68 2r3dA1 THR 190 HG23 0.19 -0.02 -0.09 -0.04 1.22 1.26 2r3dA1 ARG 191 H -0.01 0.42 -0.14 -0.55 8.46 8.17 2r3dA1 ARG 191 HA 0.05 0.05 0.44 -0.75 4.34 4.12 2r3dA1 ARG 191 HB2 -0.06 0.06 0.20 -0.04 1.90 2.06 2r3dA1 ARG 191 HB3 -0.03 -0.05 0.16 -0.04 1.80 1.84 2r3dA1 ARG 191 HG2 -0.00 0.07 0.09 -0.04 1.67 1.78 2r3dA1 ARG 191 HG3 -0.01 0.08 0.09 -0.04 1.67 1.79 2r3dA1 ARG 191 HD2 -0.04 -0.06 -0.13 -0.04 3.22 2.95 2r3dA1 ARG 191 HD3 -0.03 -0.05 -0.31 -0.04 3.22 2.80 2r3dA1 ILE 192 H -0.09 0.54 -0.19 -0.55 8.25 7.96 2r3dA1 ILE 192 HA -0.05 -0.06 0.49 -0.75 4.18 3.81 2r3dA1 ILE 192 HB -0.08 0.11 0.11 -0.04 1.89 1.99 2r3dA1 ILE 192 HG12 -0.09 -0.12 -0.03 -0.04 1.49 1.21 2r3dA1 ILE 192 HG13 -0.20 0.14 0.04 -0.04 1.21 1.14 2r3dA1 ILE 192 HG23 -0.01 -0.02 -0.33 -0.04 0.93 0.52 2r3dA1 ILE 192 HD13 -0.36 -0.00 -0.13 -0.04 0.88 0.35 2r3dA1 ARG 193 H -0.13 0.66 0.01 -0.55 8.46 8.45 2r3dA1 ARG 193 HA -0.20 -0.07 0.42 -0.75 4.34 3.74 2r3dA1 ARG 193 HB2 -0.24 0.09 0.20 -0.04 1.90 1.90 2r3dA1 ARG 193 HB3 -0.79 0.10 0.13 -0.04 1.80 1.20 2r3dA1 ARG 193 HG2 -0.58 0.02 0.04 -0.04 1.67 1.11 2r3dA1 ARG 193 HG3 -0.24 -0.11 0.11 -0.04 1.67 1.39 2r3dA1 ARG 193 HD2 -0.55 0.03 0.00 -0.04 3.22 2.67 2r3dA1 ARG 193 HD3 -0.23 -0.02 0.01 -0.04 3.22 2.94 2r3dA1 TYR 194 H -0.08 0.41 -0.28 -0.55 8.29 7.79 2r3dA1 TYR 194 HA -0.01 0.17 0.89 -0.75 4.56 4.86 2r3dA1 TYR 194 HB2 -0.02 0.03 0.04 -0.04 3.06 3.07 2r3dA1 TYR 194 HB3 -0.01 -0.04 0.13 -0.04 2.98 3.02 2r3dA1 TYR 194 HD2 -0.01 0.09 0.01 -0.04 7.15 7.20 2r3dA1 TYR 194 HE2 -0.01 -0.03 -0.00 -0.04 6.85 6.77 2r3dA1 ASN 195 H -0.01 0.36 -0.34 -0.55 8.53 7.99 2r3dA1 ASN 195 HA -0.00 -0.06 0.41 -0.75 4.76 4.35 2r3dA1 ASN 195 HB2 -0.01 0.03 0.02 -0.04 2.88 2.88 2r3dA1 ASN 195 HB3 0.02 0.12 -0.11 -0.04 2.79 2.78 2r3dA1 ASN 195 HD21 -0.01 -0.07 0.10 -0.04 7.03 7.00 2r3dA1 ASN 195 HD22 0.00 0.07 0.12 -0.04 7.74 7.89 2r3dA1 ARG 196 H 0.04 0.45 -0.03 -0.55 8.46 8.38 2r3dA1 ARG 196 HA 0.02 0.14 1.00 -0.75 4.34 4.75 2r3dA1 ARG 196 HB2 0.05 0.11 -0.10 -0.04 1.90 1.92 2r3dA1 ARG 196 HB3 0.05 -0.06 0.03 -0.04 1.80 1.78 2r3dA1 ARG 196 HG2 0.00 -0.06 -0.06 -0.04 1.67 1.51 2r3dA1 ARG 196 HG3 0.00 0.11 -0.18 -0.04 1.67 1.56 2r3dA1 ARG 196 HD2 0.01 0.01 0.13 -0.04 3.22 3.33 2r3dA1 ARG 196 HD3 0.00 0.00 0.02 -0.04 3.22 3.21 2r3dA1 ARG 197 H 0.00 0.17 0.15 -0.55 8.46 8.22 2r3dA1 ARG 197 HA -0.01 0.32 0.93 -0.75 4.34 4.82 2r3dA1 ARG 197 HB2 -0.01 -0.01 -0.17 -0.04 1.90 1.67 2r3dA1 ARG 197 HB3 -0.01 -0.13 -0.05 -0.04 1.80 1.57 2r3dA1 ARG 197 HG2 -0.00 0.01 0.09 -0.04 1.67 1.73 2r3dA1 ARG 197 HG3 -0.01 0.03 -0.09 -0.04 1.67 1.56 2r3dA1 ARG 197 HD2 -0.01 0.03 -0.06 -0.04 3.22 3.15 2r3dA1 ARG 197 HD3 -0.01 -0.01 -0.14 -0.04 3.22 3.03 2r3dA1 SER 198 H -0.01 0.65 0.34 -0.55 8.46 8.90 2r3dA1 SER 198 HA -0.01 0.04 0.54 -0.75 4.49 4.31 2r3dA1 SER 198 HB2 -0.01 0.03 0.04 -0.04 3.95 3.97 2r3dA1 SER 198 HB3 -0.01 0.09 -0.19 -0.04 3.93 3.78 2r3dA1 ALA 199 H -0.01 0.12 0.04 -0.55 8.40 8.00 2r3dA1 ALA 199 HA -0.01 0.29 0.37 -0.75 4.34 4.23 2r3dA1 ALA 199 HB3 -0.02 -0.02 -0.19 -0.04 1.41 1.13 2r3dA1 PRO 200 HA -0.01 0.00 0.53 -0.51 4.44 4.45 2r3dA1 PRO 200 HB2 -0.04 -0.06 -0.04 -0.04 2.28 2.10 2r3dA1 PRO 200 HB3 -0.02 0.03 0.07 -0.04 2.02 2.05 2r3dA1 PRO 200 HG2 -0.05 -0.09 -0.12 -0.04 2.03 1.72 2r3dA1 PRO 200 HG3 -0.06 -0.01 -0.02 -0.04 2.03 1.90 2r3dA1 PRO 200 HD2 -0.03 0.34 0.24 -0.04 3.68 4.18 2r3dA1 PRO 200 HD3 -0.02 0.14 0.20 -0.04 3.65 3.92 2r3dA1 ASP 201 H 0.00 0.06 0.19 -0.55 8.40 8.11 2r3dA1 ASP 201 HA -0.00 0.23 0.53 -0.75 4.63 4.63 2r3dA1 ASP 201 HB2 0.02 0.20 0.25 -0.04 2.71 3.14 2r3dA1 ASP 201 HB3 0.01 0.10 0.16 -0.04 2.70 2.92 2r3dA1 PRO 202 HA -0.01 0.01 0.38 -0.51 4.44 4.30 2r3dA1 PRO 202 HB2 0.02 0.14 -0.01 -0.04 2.28 2.39 2r3dA1 PRO 202 HB3 -0.00 0.03 0.06 -0.04 2.02 2.07 2r3dA1 PRO 202 HG2 0.01 0.09 -0.01 -0.04 2.03 2.07 2r3dA1 PRO 202 HG3 -0.01 0.03 0.06 -0.04 2.03 2.08 2r3dA1 PRO 202 HD2 0.02 0.35 0.26 -0.04 3.68 4.26 2r3dA1 PRO 202 HD3 0.00 0.16 0.24 -0.04 3.65 4.00 2r3dA1 SER 203 H 0.05 0.08 -0.43 -0.55 8.46 7.61 2r3dA1 SER 203 HA 0.02 0.30 0.37 -0.75 4.49 4.43 2r3dA1 SER 203 HB2 0.02 0.06 0.00 -0.04 3.95 4.00 2r3dA1 SER 203 HB3 0.10 -0.12 -0.35 -0.04 3.93 3.52 2r3dA1 VAL 204 H 0.06 0.18 -0.21 -0.55 8.24 7.72 2r3dA1 VAL 204 HA 0.03 0.08 0.41 -0.75 4.13 3.89 2r3dA1 VAL 204 HB 0.00 0.10 0.07 -0.04 2.12 2.25 2r3dA1 VAL 204 HG13 -0.02 0.01 -0.13 -0.04 0.97 0.79 2r3dA1 VAL 204 HG23 0.07 -0.01 0.02 -0.04 0.95 0.99 2r3dA1 ILE 205 H -0.04 0.46 -0.15 -0.55 8.25 7.97 2r3dA1 ILE 205 HA -0.11 0.01 0.33 -0.75 4.18 3.65 2r3dA1 ILE 205 HB -0.05 0.05 0.05 -0.04 1.89 1.91 2r3dA1 ILE 205 HG12 -0.05 0.19 -0.22 -0.04 1.49 1.36 2r3dA1 ILE 205 HG13 -0.06 -0.01 -0.13 -0.04 1.21 0.98 2r3dA1 ILE 205 HG23 -0.08 -0.01 -0.15 -0.04 0.93 0.65 2r3dA1 ILE 205 HD13 -0.13 -0.02 -0.09 -0.04 0.88 0.61 2r3dA1 THR 206 H -0.05 0.66 -0.18 -0.55 8.28 8.16 2r3dA1 THR 206 HA -0.05 0.01 0.42 -0.75 4.39 4.03 2r3dA1 THR 206 HB -0.07 0.01 0.10 -0.04 4.32 4.32 2r3dA1 THR 206 HG23 -0.07 -0.02 0.02 -0.04 1.22 1.10 2r3dA1 LEU 207 H -0.15 0.42 -0.24 -0.55 8.37 7.86 2r3dA1 LEU 207 HA -0.18 0.03 0.45 -0.75 4.35 3.89 2r3dA1 LEU 207 HB2 -0.42 0.10 0.21 -0.04 1.64 1.48 2r3dA1 LEU 207 HB3 -1.35 -0.02 -0.00 -0.04 1.64 0.23 2r3dA1 LEU 207 HG -0.25 0.18 0.11 -0.04 1.64 1.64 2r3dA1 LEU 207 HD13 -0.36 -0.02 -0.03 -0.04 0.93 0.47 2r3dA1 LEU 207 HD23 -0.14 -0.01 -0.02 -0.04 0.89 0.67 2r3dA1 GLU 208 H -0.15 0.57 -0.11 -0.55 8.60 8.36 2r3dA1 GLU 208 HA 0.13 0.03 0.35 -0.75 4.29 4.04 2r3dA1 GLU 208 HB2 -0.08 0.16 0.19 -0.04 2.09 2.32 2r3dA1 GLU 208 HB3 0.08 -0.08 0.04 -0.04 1.99 1.98 2r3dA1 GLU 208 HG2 0.04 -0.04 0.05 -0.04 2.34 2.35 2r3dA1 GLU 208 HG3 -0.09 0.21 0.08 -0.04 2.34 2.50 2r3dA1 ASN 209 H 0.01 0.47 -0.15 -0.55 8.53 8.30 2r3dA1 ASN 209 HA 0.14 -0.00 0.44 -0.75 4.76 4.58 2r3dA1 ASN 209 HB2 0.01 0.10 0.10 -0.04 2.88 3.05 2r3dA1 ASN 209 HB3 0.04 -0.06 0.09 -0.04 2.79 2.82 2r3dA1 ASN 209 HD21 -0.05 -0.11 -0.06 -0.04 7.03 6.78 2r3dA1 ASN 209 HD22 -0.02 -0.00 -0.07 -0.04 7.74 7.60 2r3dA1 SER 210 H 0.09 0.45 -0.35 -0.55 8.46 8.10 2r3dA1 SER 210 HA 0.08 0.08 0.84 -0.75 4.49 4.73 2r3dA1 SER 210 HB2 0.05 0.07 0.10 -0.04 3.95 4.14 2r3dA1 SER 210 HB3 0.02 -0.13 0.13 -0.04 3.93 3.91 2r3dA1 TRP 211 H 0.45 0.41 -0.22 -0.55 7.97 8.06 2r3dA1 TRP 211 HA 0.30 0.05 0.33 -0.75 4.62 4.54 2r3dA1 TRP 211 HB2 0.43 0.11 0.16 -0.04 3.23 3.89 2r3dA1 TRP 211 HB3 0.18 -0.04 0.12 -0.04 3.23 3.45 2r3dA1 TRP 211 HD1 -0.40 -0.02 0.08 -0.04 7.22 6.84 2r3dA1 TRP 211 HE1 -0.27 0.70 0.21 -0.04 10.20 10.79 2r3dA1 TRP 211 HE3 0.14 -0.06 -0.02 -0.04 7.59 7.61 2r3dA1 TRP 211 HZ2 -0.06 0.04 -0.42 -0.04 7.44 6.96 2r3dA1 TRP 211 HZ3 0.05 -0.04 0.04 -0.04 7.13 7.15 2r3dA1 TRP 211 HH2 -0.02 -0.01 -0.11 -0.04 7.19 7.02 2r3dA1 GLY 212 H 0.20 0.17 -0.16 -0.55 8.43 8.10 2r3dA1 GLY 212 HA2 -0.38 0.09 0.42 -0.51 4.01 3.63 2r3dA1 GLY 212 HA3 -0.05 0.05 0.30 -0.51 4.01 3.80 2r3dA1 ARG 213 H -0.02 0.14 -0.11 -0.55 8.46 7.92 2r3dA1 ARG 213 HA -0.12 0.04 0.44 -0.75 4.34 3.94 2r3dA1 ARG 213 HB2 -0.05 -0.02 0.12 -0.04 1.90 1.92 2r3dA1 ARG 213 HB3 -0.04 0.11 0.16 -0.04 1.80 1.99 2r3dA1 ARG 213 HG2 -0.08 -0.00 0.00 -0.04 1.67 1.55 2r3dA1 ARG 213 HG3 -0.13 0.01 -0.24 -0.04 1.67 1.27 2r3dA1 ARG 213 HD2 -0.14 -0.04 0.07 -0.04 3.22 3.07 2r3dA1 ARG 213 HD3 -0.08 -0.01 0.03 -0.04 3.22 3.12 2r3dA1 LEU 214 H -0.04 0.74 -0.08 -0.55 8.37 8.44 2r3dA1 LEU 214 HA -0.15 -0.02 0.41 -0.75 4.35 3.84 2r3dA1 LEU 214 HB2 0.07 0.13 0.10 -0.04 1.64 1.90 2r3dA1 LEU 214 HB3 0.08 -0.03 -0.03 -0.04 1.64 1.62 2r3dA1 LEU 214 HG 0.07 0.10 0.00 -0.04 1.64 1.77 2r3dA1 LEU 214 HD13 0.29 -0.01 -0.12 -0.04 0.93 1.05 2r3dA1 LEU 214 HD23 0.07 -0.02 -0.06 -0.04 0.89 0.84 2r3dA1 SER 215 H -0.29 0.58 -0.09 -0.55 8.46 8.12 2r3dA1 SER 215 HA -0.22 0.03 0.39 -0.75 4.49 3.94 2r3dA1 SER 215 HB2 -0.51 0.08 0.24 -0.04 3.95 3.73 2r3dA1 SER 215 HB3 -0.41 0.15 0.11 -0.04 3.93 3.74 2r3dA1 THR 216 H -0.24 0.51 -0.15 -0.55 8.28 7.86 2r3dA1 THR 216 HA -0.19 0.01 0.39 -0.75 4.39 3.85 2r3dA1 THR 216 HB -0.17 0.04 0.12 -0.04 4.32 4.27 2r3dA1 THR 216 HG23 -0.13 -0.02 -0.06 -0.04 1.22 0.97 2r3dA1 ALA 217 H -0.30 0.71 -0.06 -0.55 8.40 8.21 2r3dA1 ALA 217 HA -0.35 -0.03 0.31 -0.75 4.34 3.51 2r3dA1 ALA 217 HB3 -1.02 -0.01 0.05 -0.04 1.41 0.39 2r3dA1 ILE 218 H -0.25 0.60 -0.22 -0.55 8.25 7.83 2r3dA1 ILE 218 HA 0.17 -0.06 0.33 -0.75 4.18 3.87 2r3dA1 ILE 218 HB -0.05 0.16 0.13 -0.04 1.89 2.08 2r3dA1 ILE 218 HG12 0.27 -0.14 -0.01 -0.04 1.49 1.56 2r3dA1 ILE 218 HG13 0.07 0.04 0.03 -0.04 1.21 1.31 2r3dA1 ILE 218 HG23 0.05 -0.01 -0.18 -0.04 0.93 0.75 2r3dA1 ILE 218 HD13 0.08 -0.00 -0.09 -0.04 0.88 0.83 2r3dA1 GLN 219 H -0.11 0.53 -0.09 -0.55 8.47 8.25 2r3dA1 GLN 219 HA -0.02 0.01 0.34 -0.75 4.36 3.94 2r3dA1 GLN 219 HB2 -0.16 0.07 0.12 -0.04 2.15 2.14 2r3dA1 GLN 219 HB3 -0.16 -0.05 -0.00 -0.04 2.02 1.77 2r3dA1 GLN 219 HG2 -0.12 -0.02 0.00 -0.04 2.40 2.21 2r3dA1 GLN 219 HG3 -0.11 0.08 0.07 -0.04 2.39 2.39 2r3dA1 GLN 219 HE21 -0.23 0.44 0.05 -0.04 6.97 7.19 2r3dA1 GLN 219 HE22 -0.18 0.00 0.01 -0.04 7.69 7.48 2r3dA1 GLU 220 H -0.10 0.43 -0.40 -0.55 8.60 7.99 2r3dA1 GLU 220 HA -0.04 0.15 0.76 -0.75 4.29 4.41 2r3dA1 GLU 220 HB2 -0.09 -0.00 -0.00 -0.04 2.09 1.95 2r3dA1 GLU 220 HB3 -0.05 -0.10 0.11 -0.04 1.99 1.91 2r3dA1 GLU 220 HG2 -0.10 -0.06 -0.26 -0.04 2.34 1.89 2r3dA1 GLU 220 HG3 -0.12 0.12 -0.02 -0.04 2.34 2.28 2r3dA1 SER 221 H 0.01 0.35 -0.41 -0.55 8.46 7.87 2r3dA1 SER 221 HA 0.08 0.01 0.36 -0.75 4.49 4.19 2r3dA1 SER 221 HB2 0.15 -0.11 -0.60 -0.04 3.95 3.36 2r3dA1 SER 221 HB3 0.22 0.19 -0.06 -0.04 3.93 4.23 2r3dA1 ASN 222 H 0.07 0.59 0.21 -0.55 8.53 8.85 2r3dA1 ASN 222 HA 0.05 0.15 0.77 -0.75 4.76 4.98 2r3dA1 ASN 222 HB2 0.04 0.06 0.16 -0.04 2.88 3.10 2r3dA1 ASN 222 HB3 0.04 -0.04 0.21 -0.04 2.79 2.96 2r3dA1 ASN 222 HD21 0.02 -0.03 0.02 -0.04 7.03 7.00 2r3dA1 ASN 222 HD22 0.02 0.02 0.03 -0.04 7.74 7.77 2r3dA1 GLN 223 H 0.10 0.32 0.09 -0.55 8.47 8.43 2r3dA1 GLN 223 HA 0.17 0.06 0.30 -0.75 4.36 4.14 2r3dA1 GLN 223 HB2 0.05 0.13 0.03 -0.04 2.15 2.31 2r3dA1 GLN 223 HB3 0.07 -0.01 0.19 -0.04 2.02 2.22 2r3dA1 GLN 223 HG2 0.04 0.03 0.02 -0.04 2.40 2.45 2r3dA1 GLN 223 HG3 0.04 -0.08 -0.18 -0.04 2.39 2.14 2r3dA1 GLN 223 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 2r3dA1 GLN 223 HE22 0.02 0.01 -0.01 -0.04 7.69 7.66 2r3dA1 GLY 224 H 0.07 0.16 -0.70 -0.55 8.43 7.41 2r3dA1 GLY 224 HA2 -0.59 0.06 0.26 -0.51 4.01 3.22 2r3dA1 GLY 224 HA3 -0.19 0.16 0.79 -0.51 4.01 4.25 2r3dA1 ALA 225 H 0.01 0.58 -0.29 -0.55 8.40 8.15 2r3dA1 ALA 225 HA -0.10 0.08 0.85 -0.75 4.34 4.42 2r3dA1 ALA 225 HB3 0.01 0.03 0.09 -0.04 1.41 1.49 2r3dA1 PHE 226 H -0.06 0.59 0.25 -0.55 8.34 8.57 2r3dA1 PHE 226 HA -0.02 0.09 0.44 -0.75 4.62 4.37 2r3dA1 PHE 226 HB2 0.01 -0.02 -0.10 -0.04 3.15 3.00 2r3dA1 PHE 226 HB3 -0.03 0.08 -0.10 -0.04 3.06 2.97 2r3dA1 PHE 226 HD2 -0.07 0.07 -0.26 -0.04 7.28 6.98 2r3dA1 PHE 226 HE2 -0.07 -0.01 -0.23 -0.04 7.38 7.02 2r3dA1 PHE 226 HZ -0.04 0.02 -0.22 -0.04 7.32 7.04 2r3dA1 ALA 227 H 0.08 0.16 0.16 -0.55 8.40 8.25 2r3dA1 ALA 227 HA 0.07 0.08 0.49 -0.75 4.34 4.23 2r3dA1 ALA 227 HB3 0.02 0.00 0.10 -0.04 1.41 1.49 2r3dA1 SER 228 H 0.05 0.12 -0.05 -0.55 8.46 8.04 2r3dA1 SER 228 HA 0.06 0.20 0.81 -0.75 4.49 4.81 2r3dA1 SER 228 HB2 -0.00 0.06 0.02 -0.04 3.95 3.98 2r3dA1 SER 228 HB3 0.01 -0.00 -0.09 -0.04 3.93 3.80 2r3dA1 PRO 229 HA 0.00 0.26 0.53 -0.51 4.44 4.72 2r3dA1 PRO 229 HB2 -0.51 -0.07 -0.12 -0.04 2.28 1.54 2r3dA1 PRO 229 HB3 -0.73 -0.00 -0.04 -0.04 2.02 1.20 2r3dA1 PRO 229 HG2 -0.07 -0.00 -0.02 -0.04 2.03 1.90 2r3dA1 PRO 229 HG3 0.04 0.02 -0.00 -0.04 2.03 2.04 2r3dA1 PRO 229 HD2 0.04 0.08 0.19 -0.04 3.68 3.94 2r3dA1 PRO 229 HD3 0.13 0.18 0.09 -0.04 3.65 4.01 2r3dA1 ILE 230 H -0.06 0.49 0.35 -0.55 8.25 8.48 2r3dA1 ILE 230 HA -0.09 0.17 0.91 -0.75 4.18 4.42 2r3dA1 ILE 230 HB 0.02 -0.04 0.12 -0.04 1.89 1.95 2r3dA1 ILE 230 HG12 -0.11 -0.00 -0.05 -0.04 1.49 1.28 2r3dA1 ILE 230 HG13 -0.10 0.11 -0.26 -0.04 1.21 0.92 2r3dA1 ILE 230 HG23 -0.08 -0.01 -0.16 -0.04 0.93 0.65 2r3dA1 ILE 230 HD13 -0.26 -0.01 -0.15 -0.04 0.88 0.42 2r3dA1 GLN 231 H -0.12 0.18 0.11 -0.55 8.47 8.10 2r3dA1 GLN 231 HA -0.28 0.20 0.94 -0.75 4.36 4.47 2r3dA1 GLN 231 HB2 -0.12 -0.02 -0.02 -0.04 2.15 1.95 2r3dA1 GLN 231 HB3 -0.10 -0.01 0.13 -0.04 2.02 1.99 2r3dA1 GLN 231 HG2 -0.14 0.13 -0.22 -0.04 2.40 2.13 2r3dA1 GLN 231 HG3 -0.12 -0.06 -0.06 -0.04 2.39 2.10 2r3dA1 GLN 231 HE21 -0.02 -0.00 -0.05 -0.04 6.97 6.86 2r3dA1 GLN 231 HE22 -0.04 -0.03 -0.09 -0.04 7.69 7.49 2r3dA1 LEU 232 H -0.68 0.66 0.36 -0.55 8.37 8.16 2r3dA1 LEU 232 HA -0.22 0.18 0.82 -0.75 4.35 4.37 2r3dA1 LEU 232 HB2 -1.34 0.01 -0.04 -0.04 1.64 0.23 2r3dA1 LEU 232 HB3 -0.24 -0.05 0.09 -0.04 1.64 1.40 2r3dA1 LEU 232 HG -0.32 -0.00 -0.27 -0.04 1.64 1.00 2r3dA1 LEU 232 HD13 -0.03 0.00 -0.09 -0.04 0.93 0.77 2r3dA1 LEU 232 HD23 -0.11 0.03 -0.16 -0.04 0.89 0.61 2r3dA1 GLN 233 H -0.06 0.20 0.12 -0.55 8.47 8.18 2r3dA1 GLN 233 HA 0.08 0.34 0.97 -0.75 4.36 4.99 2r3dA1 GLN 233 HB2 -0.02 -0.04 -0.08 -0.04 2.15 1.97 2r3dA1 GLN 233 HB3 0.03 0.01 -0.27 -0.04 2.02 1.74 2r3dA1 GLN 233 HG2 0.03 0.15 -0.45 -0.04 2.40 2.08 2r3dA1 GLN 233 HG3 -0.02 -0.01 -0.28 -0.04 2.39 2.04 2r3dA1 GLN 233 HE21 -0.02 -0.04 -0.04 -0.04 6.97 6.83 2r3dA1 GLN 233 HE22 -0.03 -0.02 -0.10 -0.04 7.69 7.50 2r3dA1 ARG 234 H 0.16 0.70 0.10 -0.55 8.46 8.86 2r3dA1 ARG 234 HA 0.09 0.17 0.53 -0.75 4.34 4.37 2r3dA1 ARG 234 HB2 0.05 -0.14 0.04 -0.04 1.90 1.81 2r3dA1 ARG 234 HB3 0.01 -0.09 0.15 -0.04 1.80 1.83 2r3dA1 ARG 234 HG2 -0.14 0.04 -0.09 -0.04 1.67 1.43 2r3dA1 ARG 234 HG3 0.15 0.16 -0.17 -0.04 1.67 1.77 2r3dA1 ARG 234 HD2 0.00 -0.03 -0.05 -0.04 3.22 3.10 2r3dA1 ARG 234 HD3 -0.06 -0.02 -0.01 -0.04 3.22 3.09 2r3dA1 ARG 235 H 0.05 0.22 0.15 -0.55 8.46 8.33 2r3dA1 ARG 235 HA 0.06 -0.06 0.44 -0.75 4.34 4.02 2r3dA1 ARG 235 HB2 0.04 0.01 0.13 -0.04 1.90 2.03 2r3dA1 ARG 235 HB3 0.03 0.07 0.06 -0.04 1.80 1.92 2r3dA1 ARG 235 HG2 0.10 -0.04 0.06 -0.04 1.67 1.75 2r3dA1 ARG 235 HG3 0.13 -0.00 0.09 -0.04 1.67 1.84 2r3dA1 ARG 235 HD2 0.04 0.02 0.03 -0.04 3.22 3.27 2r3dA1 ARG 235 HD3 0.02 0.03 0.03 -0.04 3.22 3.26 2r3dA1 ASN 236 H 0.03 0.04 -0.18 -0.55 8.53 7.87 2r3dA1 ASN 236 HA 0.01 0.21 0.57 -0.75 4.76 4.80 2r3dA1 ASN 236 HB2 0.01 0.08 0.14 -0.04 2.88 3.07 2r3dA1 ASN 236 HB3 0.01 0.03 0.07 -0.04 2.79 2.85 2r3dA1 ASN 236 HD21 0.01 0.03 -0.01 -0.04 7.03 7.02 2r3dA1 ASN 236 HD22 0.01 0.06 0.01 -0.04 7.74 7.77 2r3dA1 GLY 237 H 0.03 0.34 -0.76 -0.55 8.43 7.51 2r3dA1 GLY 237 HA2 0.02 0.03 0.21 -0.51 4.01 3.76 2r3dA1 GLY 237 HA3 0.01 0.15 0.48 -0.51 4.01 4.15 2r3dA1 SER 238 H 0.04 -0.09 -0.37 -0.55 8.46 7.49 2r3dA1 SER 238 HA 0.03 0.13 0.50 -0.75 4.49 4.39 2r3dA1 SER 238 HB2 0.04 0.08 0.07 -0.04 3.95 4.10 2r3dA1 SER 238 HB3 0.03 0.02 0.01 -0.04 3.93 3.95 2r3dA1 LYS 239 H 0.04 0.10 0.18 -0.55 8.42 8.19 2r3dA1 LYS 239 HA 0.03 0.31 0.75 -0.75 4.32 4.66 2r3dA1 LYS 239 HB2 0.02 -0.05 0.04 -0.04 1.87 1.85 2r3dA1 LYS 239 HB3 -0.02 0.03 0.03 -0.04 1.79 1.79 2r3dA1 LYS 239 HG2 0.01 -0.04 0.08 -0.04 1.46 1.47 2r3dA1 LYS 239 HG3 -0.00 -0.01 0.01 -0.04 1.46 1.42 2r3dA1 LYS 239 HD2 -0.04 0.01 -0.07 -0.04 1.69 1.55 2r3dA1 LYS 239 HD3 -0.02 0.05 -0.14 -0.04 1.68 1.53 2r3dA1 LYS 239 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.95 2r3dA1 LYS 239 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 2r3dA1 PHE 240 H -0.13 0.62 0.27 -0.55 8.34 8.55 2r3dA1 PHE 240 HA 0.00 0.07 0.55 -0.75 4.62 4.48 2r3dA1 PHE 240 HB2 0.01 0.01 0.06 -0.04 3.15 3.19 2r3dA1 PHE 240 HB3 -0.01 0.02 -0.36 -0.04 3.06 2.67 2r3dA1 PHE 240 HD2 -0.02 0.06 -0.34 -0.04 7.28 6.94 2r3dA1 PHE 240 HE2 -0.06 0.06 -0.29 -0.04 7.38 7.05 2r3dA1 PHE 240 HZ -0.09 0.03 -0.14 -0.04 7.32 7.09 2r3dA1 SER 241 H 0.13 0.14 0.12 -0.55 8.46 8.31 2r3dA1 SER 241 HA -0.30 0.30 1.04 -0.75 4.49 4.77 2r3dA1 SER 241 HB2 -0.27 -0.01 -0.04 -0.04 3.95 3.58 2r3dA1 SER 241 HB3 -0.56 0.03 -0.10 -0.04 3.93 3.25 2r3dA1 VAL 242 H -0.29 0.69 0.34 -0.55 8.24 8.43 2r3dA1 VAL 242 HA -0.02 0.10 0.90 -0.75 4.13 4.36 2r3dA1 VAL 242 HB 0.05 -0.02 0.21 -0.04 2.12 2.32 2r3dA1 VAL 242 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.85 2r3dA1 VAL 242 HG23 -0.07 0.02 -0.13 -0.04 0.95 0.74 2r3dA1 TYR 243 H 0.04 0.14 0.17 -0.55 8.29 8.10 2r3dA1 TYR 243 HA -0.05 0.21 0.87 -0.75 4.56 4.84 2r3dA1 TYR 243 HB2 -0.09 -0.01 0.02 -0.04 3.06 2.94 2r3dA1 TYR 243 HB3 -0.07 0.07 0.09 -0.04 2.98 3.03 2r3dA1 TYR 243 HD2 0.00 0.06 -0.06 -0.04 7.15 7.11 2r3dA1 TYR 243 HE2 0.02 0.02 -0.06 -0.04 6.85 6.79 2r3dA1 ASP 244 H -0.37 0.10 0.13 -0.55 8.40 7.72 2r3dA1 ASP 244 HA -0.70 0.34 0.98 -0.75 4.63 4.49 2r3dA1 ASP 244 HB2 -0.14 0.04 -0.24 -0.04 2.71 2.33 2r3dA1 ASP 244 HB3 -0.15 -0.12 0.01 -0.04 2.70 2.39 2r3dA1 VAL 245 H -0.33 0.60 0.28 -0.55 8.24 8.24 2r3dA1 VAL 245 HA -0.04 0.09 0.48 -0.75 4.13 3.91 2r3dA1 VAL 245 HB -0.08 0.07 0.13 -0.04 2.12 2.20 2r3dA1 VAL 245 HG13 -0.34 0.01 0.06 -0.04 0.97 0.66 2r3dA1 VAL 245 HG23 0.03 0.03 0.01 -0.04 0.95 0.98 2r3dA1 SER 246 H -0.11 0.08 -0.12 -0.55 8.46 7.76 2r3dA1 SER 246 HA 0.00 0.13 0.32 -0.75 4.49 4.19 2r3dA1 SER 246 HB2 -0.01 0.05 0.02 -0.04 3.95 3.98 2r3dA1 SER 246 HB3 -0.03 0.04 0.10 -0.04 3.93 4.00 2r3dA1 ILE 247 H -0.04 0.10 -0.28 -0.55 8.25 7.48 2r3dA1 ILE 247 HA 0.02 0.10 0.43 -0.75 4.18 3.99 2r3dA1 ILE 247 HB 0.02 -0.06 0.09 -0.04 1.89 1.89 2r3dA1 ILE 247 HG12 0.06 0.02 0.06 -0.04 1.49 1.59 2r3dA1 ILE 247 HG13 0.02 0.01 0.08 -0.04 1.21 1.28 2r3dA1 ILE 247 HG23 0.04 0.06 -0.07 -0.04 0.93 0.92 2r3dA1 ILE 247 HD13 0.07 -0.01 0.01 -0.04 0.88 0.92 2r3dA1 LEU 248 H 0.03 0.47 -0.35 -0.55 8.37 7.97 2r3dA1 LEU 248 HA 0.10 0.08 0.75 -0.75 4.35 4.52 2r3dA1 LEU 248 HB2 0.10 0.18 0.11 -0.04 1.64 1.99 2r3dA1 LEU 248 HB3 0.14 -0.05 0.10 -0.04 1.64 1.79 2r3dA1 LEU 248 HG 0.09 -0.03 -0.05 -0.04 1.64 1.62 2r3dA1 LEU 248 HD13 0.27 -0.00 -0.05 -0.04 0.93 1.10 2r3dA1 LEU 248 HD23 0.14 -0.00 -0.07 -0.04 0.89 0.92 2r3dA1 ILE 249 H 0.05 0.32 -0.11 -0.55 8.25 7.96 2r3dA1 ILE 249 HA 0.07 0.13 0.37 -0.75 4.18 4.00 2r3dA1 ILE 249 HB 0.05 0.05 0.13 -0.04 1.89 2.07 2r3dA1 ILE 249 HG12 0.06 0.16 0.05 -0.04 1.49 1.72 2r3dA1 ILE 249 HG13 0.05 0.06 0.07 -0.04 1.21 1.34 2r3dA1 ILE 249 HG23 0.05 -0.01 -0.11 -0.04 0.93 0.82 2r3dA1 ILE 249 HD13 0.05 -0.04 -0.01 -0.04 0.88 0.84 2r3dA1 PRO 250 HA 0.08 0.15 0.54 -0.51 4.44 4.70 2r3dA1 PRO 250 HB2 0.09 -0.02 -0.06 -0.04 2.28 2.25 2r3dA1 PRO 250 HB3 0.07 -0.01 0.07 -0.04 2.02 2.10 2r3dA1 PRO 250 HG2 0.05 -0.00 0.00 -0.04 2.03 2.04 2r3dA1 PRO 250 HG3 0.05 0.02 -0.03 -0.04 2.03 2.03 2r3dA1 PRO 250 HD2 0.07 0.23 -0.22 -0.04 3.68 3.71 2r3dA1 PRO 250 HD3 0.05 0.15 0.02 -0.04 3.65 3.83 2r3dA1 ILE 251 H 0.12 0.46 -0.48 -0.55 8.25 7.80 2r3dA1 ILE 251 HA 0.23 0.00 0.90 -0.75 4.18 4.55 2r3dA1 ILE 251 HB 0.16 0.10 0.17 -0.04 1.89 2.27 2r3dA1 ILE 251 HG12 0.12 -0.07 -0.10 -0.04 1.49 1.40 2r3dA1 ILE 251 HG13 0.10 0.04 -0.10 -0.04 1.21 1.21 2r3dA1 ILE 251 HG23 0.18 -0.04 -0.10 -0.04 0.93 0.93 2r3dA1 ILE 251 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.83 2r3dA1 ILE 252 H 0.16 0.66 0.21 -0.55 8.25 8.73 2r3dA1 ILE 252 HA 0.12 0.09 1.06 -0.75 4.18 4.69 2r3dA1 ILE 252 HB 0.11 0.05 0.04 -0.04 1.89 2.05 2r3dA1 ILE 252 HG12 0.51 -0.02 -0.07 -0.04 1.49 1.87 2r3dA1 ILE 252 HG13 0.26 -0.08 0.01 -0.04 1.21 1.36 2r3dA1 ILE 252 HG23 -0.05 -0.02 -0.02 -0.04 0.93 0.80 2r3dA1 ILE 252 HD13 0.20 -0.01 -0.05 -0.04 0.88 0.98 2r3dA1 ALA 253 H -0.05 0.69 0.41 -0.55 8.40 8.91 2r3dA1 ALA 253 HA 0.04 0.18 0.88 -0.75 4.34 4.68 2r3dA1 ALA 253 HB3 0.01 0.01 -0.05 -0.04 1.41 1.34 2r3dA1 LEU 254 H -0.01 0.34 0.30 -0.55 8.37 8.44 2r3dA1 LEU 254 HA 0.07 0.33 0.75 -0.75 4.35 4.75 2r3dA1 LEU 254 HB2 0.06 -0.09 -0.06 -0.04 1.64 1.50 2r3dA1 LEU 254 HB3 0.14 -0.02 -0.13 -0.04 1.64 1.58 2r3dA1 LEU 254 HG -0.01 0.00 -0.49 -0.04 1.64 1.11 2r3dA1 LEU 254 HD13 -0.02 -0.03 -0.21 -0.04 0.93 0.62 2r3dA1 LEU 254 HD23 0.03 0.06 -0.06 -0.04 0.89 0.87 2r3dA1 MET 255 H 0.09 0.39 0.24 -0.55 8.47 8.65 2r3dA1 MET 255 HA -0.08 0.12 0.96 -0.75 4.52 4.77 2r3dA1 MET 255 HB2 -0.06 0.03 0.02 -0.04 2.15 2.11 2r3dA1 MET 255 HB3 -0.22 0.03 0.05 -0.04 2.03 1.86 2r3dA1 MET 255 HG2 -0.09 -0.04 -0.11 -0.04 2.63 2.36 2r3dA1 MET 255 HG3 0.00 0.06 -0.34 -0.04 2.56 2.24 2r3dA1 MET 255 HE3 -0.01 0.04 -0.14 -0.04 2.10 1.95 2r3dA1 VAL 256 H -0.96 0.09 0.15 -0.55 8.24 6.96 2r3dA1 VAL 256 HA -0.03 0.19 0.62 -0.75 4.13 4.16 2r3dA1 VAL 256 HB -0.89 -0.02 0.11 -0.04 2.12 1.28 2r3dA1 VAL 256 HG13 -0.68 -0.02 -0.02 -0.04 0.97 0.20 2r3dA1 VAL 256 HG23 -0.10 0.11 0.04 -0.04 0.95 0.96 2r3dA1 TYR 257 H 0.08 0.24 0.14 -0.55 8.29 8.19 2r3dA1 TYR 257 HA -0.09 0.04 0.43 -0.75 4.56 4.19 2r3dA1 TYR 257 HB2 -0.05 0.34 -0.03 -0.04 3.06 3.28 2r3dA1 TYR 257 HB3 -0.07 -0.12 0.12 -0.04 2.98 2.87 2r3dA1 TYR 257 HD2 -0.05 0.05 -0.23 -0.04 7.15 6.88 2r3dA1 TYR 257 HE2 -0.04 -0.01 -0.15 -0.04 6.85 6.61 2r3dA1 ARG 258 H -0.46 0.11 0.21 -0.55 8.46 7.76 2r3dA1 ARG 258 HA -0.09 0.18 1.00 -0.75 4.34 4.68 2r3dA1 ARG 258 HB2 -0.23 0.06 0.01 -0.04 1.90 1.70 2r3dA1 ARG 258 HB3 -0.16 -0.03 -0.01 -0.04 1.80 1.55 2r3dA1 ARG 258 HG2 -0.24 0.16 -0.35 -0.04 1.67 1.20 2r3dA1 ARG 258 HG3 -0.21 -0.07 -0.13 -0.04 1.67 1.22 2r3dA1 ARG 258 HD2 -0.12 -0.06 0.02 -0.04 3.22 3.02 2r3dA1 ARG 258 HD3 -0.11 0.10 0.07 -0.04 3.22 3.24 2r3dA1 CYS 259 H -0.66 0.20 0.18 -0.55 8.50 7.68 2r3dA1 CYS 259 HA -0.09 0.04 0.43 -0.75 4.58 4.20 2r3dA1 CYS 259 HB2 -0.08 -0.06 0.14 -0.04 2.97 2.93 2r3dA1 CYS 259 HB3 -0.12 0.09 -0.24 -0.04 2.97 2.66 2r3dA1 ALA 260 H -0.02 0.08 0.12 -0.55 8.40 8.03 2r3dA1 ALA 260 HA 0.04 0.09 0.54 -0.75 4.34 4.25 2r3dA1 ALA 260 HB3 0.04 0.00 0.07 -0.04 1.41 1.49 2r3dA1 PRO 261 HA -0.05 0.18 0.58 -0.51 4.44 4.65 2r3dA1 PRO 261 HB2 -0.03 0.11 0.08 -0.04 2.28 2.39 2r3dA1 PRO 261 HB3 -0.04 -0.00 0.12 -0.04 2.02 2.06 2r3dA1 PRO 261 HG2 -0.00 0.02 0.11 -0.04 2.03 2.11 2r3dA1 PRO 261 HG3 0.00 0.01 0.10 -0.04 2.03 2.10 2r3dA1 PRO 261 HD2 0.04 -0.00 0.24 -0.04 3.68 3.92 2r3dA1 PRO 261 HD3 -0.01 0.14 0.22 -0.04 3.65 3.96 2r3dA1 PRO 262 HA -0.01 0.08 0.46 -0.51 4.44 4.46 2r3dA1 PRO 262 HB2 -0.00 -0.06 0.05 -0.04 2.28 2.23 2r3dA1 PRO 262 HB3 -0.01 0.04 0.13 -0.04 2.02 2.15 2r3dA1 PRO 262 HG2 -0.01 -0.05 0.06 -0.04 2.03 1.99 2r3dA1 PRO 262 HG3 0.01 0.08 0.11 -0.04 2.03 2.19 2r3dA1 PRO 262 HD2 -0.02 0.05 0.27 -0.04 3.68 3.94 2r3dA1 PRO 262 HD3 -0.02 0.28 0.26 -0.04 3.65 4.12 2r3dA1 PRO 263 HA -0.01 0.12 0.23 -0.51 4.44 4.27 2r3dA1 PRO 263 HB2 -0.01 -0.00 0.08 -0.04 2.28 2.31 2r3dA1 PRO 263 HB3 -0.01 0.02 0.08 -0.04 2.02 2.07 2r3dA1 PRO 263 HG2 -0.00 0.01 0.07 -0.04 2.03 2.06 2r3dA1 PRO 263 HG3 -0.00 0.06 0.06 -0.04 2.03 2.10 2r3dA1 PRO 263 HD2 -0.00 0.08 0.16 -0.04 3.68 3.87 2r3dA1 PRO 263 HD3 -0.01 0.14 0.19 -0.04 3.65 3.94