============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 20 0.840 -4.472 47.269 -14.523 -99.200 -91.000 PHE 21 1.000 4.600 45.512 -15.196 -99.200 -91.000 HIS 42 0.900 10.707 38.773 10.949 -99.200 -91.000 TYR 55 0.840 16.010 51.142 -18.857 -99.200 -91.000 PHE 84 1.000 3.813 42.792 -4.653 -99.200 -91.000 TRP 89 1.040 4.763 35.055 -1.581 -99.200 -91.000 TRP6 89 1.020 5.014 37.147 -2.673 -99.200 -91.000 TRP 97 1.040 0.613 44.966 -2.202 -99.200 -91.000 TRP6 97 1.020 1.119 47.114 -3.055 -99.200 -91.000 TYR 107 0.840 9.042 49.265 7.240 -99.200 -91.000 PHE 120 1.000 -11.598 45.019 2.616 -99.200 -91.000 PHE 121 1.000 -3.691 49.234 1.749 -99.200 -91.000 TYR 126 0.840 0.305 62.993 -5.218 -99.200 -91.000 TYR 133 0.840 -5.587 57.390 -10.210 -99.200 -91.000 TYR 138 0.840 -10.493 56.291 4.465 -99.200 -91.000 TRP 153 1.040 17.108 45.068 -0.513 -99.200 -91.000 TRP6 153 1.020 19.252 44.565 -1.376 -99.200 -91.000 PHE 164 1.000 6.164 55.927 -3.815 -99.200 -91.000 PHE 168 1.000 -3.152 51.859 -9.872 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dreA1 ASN 2 HA -0.01 -0.00 0.16 -0.75 4.76 4.15 2dreA1 ASN 2 HB2 -0.02 0.01 0.01 -0.04 2.88 2.84 2dreA1 ASN 2 HB3 -0.02 -0.01 0.02 -0.04 2.79 2.73 2dreA1 ASN 2 HD21 -0.01 -0.01 -0.08 -0.04 7.03 6.88 2dreA1 ASN 2 HD22 -0.02 0.03 -0.05 -0.04 7.74 7.65 2dreA1 ASP 3 H -0.01 0.26 -0.06 -0.55 8.40 8.05 2dreA1 ASP 3 HA 0.00 -0.00 0.34 -0.75 4.63 4.22 2dreA1 ASP 3 HB2 0.01 0.12 0.18 -0.04 2.71 2.98 2dreA1 ASP 3 HB3 0.01 -0.02 -0.09 -0.04 2.70 2.56 2dreA1 GLU 4 H -0.00 0.16 -0.02 -0.55 8.60 8.19 2dreA1 GLU 4 HA -0.01 0.25 0.61 -0.75 4.29 4.39 2dreA1 GLU 4 HB2 -0.02 -0.06 0.10 -0.04 2.09 2.06 2dreA1 GLU 4 HB3 -0.03 0.02 -0.02 -0.04 1.99 1.93 2dreA1 GLU 4 HG2 -0.02 0.32 -0.06 -0.04 2.34 2.54 2dreA1 GLU 4 HG3 -0.02 -0.20 -0.38 -0.04 2.34 1.70 2dreA1 GLU 5 H 0.01 0.14 0.07 -0.55 8.60 8.28 2dreA1 GLU 5 HA -0.01 0.24 0.92 -0.75 4.29 4.70 2dreA1 GLU 5 HB2 0.02 0.06 0.09 -0.04 2.09 2.22 2dreA1 GLU 5 HB3 0.02 -0.07 -0.02 -0.04 1.99 1.88 2dreA1 GLU 5 HG2 0.04 -0.08 -0.37 -0.04 2.34 1.89 2dreA1 GLU 5 HG3 0.06 0.10 -0.12 -0.04 2.34 2.34 2dreA1 PRO 6 HA -0.07 0.22 0.57 -0.51 4.44 4.64 2dreA1 PRO 6 HB2 -0.02 -0.01 0.07 -0.04 2.28 2.28 2dreA1 PRO 6 HB3 -0.05 0.05 0.10 -0.04 2.02 2.08 2dreA1 PRO 6 HG2 -0.02 0.02 0.08 -0.04 2.03 2.08 2dreA1 PRO 6 HG3 -0.03 0.06 0.03 -0.04 2.03 2.05 2dreA1 PRO 6 HD2 -0.00 0.09 0.20 -0.04 3.68 3.93 2dreA1 PRO 6 HD3 -0.01 0.16 0.25 -0.04 3.65 4.01 2dreA1 VAL 7 H -0.18 0.55 0.31 -0.55 8.24 8.38 2dreA1 VAL 7 HA -0.23 0.06 0.51 -0.75 4.13 3.71 2dreA1 VAL 7 HB -0.50 -0.06 -0.03 -0.04 2.12 1.49 2dreA1 VAL 7 HG13 -1.16 0.02 -0.15 -0.04 0.97 -0.35 2dreA1 VAL 7 HG23 -0.34 -0.00 -0.27 -0.04 0.95 0.30 2dreA1 LYS 8 H 0.10 0.14 0.11 -0.55 8.42 8.22 2dreA1 LYS 8 HA -0.04 0.28 0.79 -0.75 4.32 4.59 2dreA1 LYS 8 HB2 0.16 -0.07 -0.04 -0.04 1.87 1.88 2dreA1 LYS 8 HB3 0.07 -0.08 -0.36 -0.04 1.79 1.38 2dreA1 LYS 8 HG2 0.02 -0.01 -0.48 -0.04 1.46 0.96 2dreA1 LYS 8 HG3 0.08 0.07 -0.30 -0.04 1.46 1.27 2dreA1 LYS 8 HD2 0.07 -0.11 -0.03 -0.04 1.69 1.58 2dreA1 LYS 8 HD3 0.05 0.48 -0.01 -0.04 1.68 2.15 2dreA1 LYS 8 HE2 0.04 -0.02 -0.03 -0.04 2.99 2.94 2dreA1 LYS 8 HE3 0.03 -0.04 0.01 -0.04 2.99 2.95 2dreA1 ASP 9 H 0.04 0.56 0.13 -0.55 8.40 8.59 2dreA1 ASP 9 HA 0.17 0.18 0.80 -0.75 4.63 5.02 2dreA1 ASP 9 HB2 0.21 -0.02 0.26 -0.04 2.71 3.12 2dreA1 ASP 9 HB3 0.10 0.03 0.01 -0.04 2.70 2.80 2dreA1 THR 10 H 0.17 0.65 0.41 -0.55 8.28 8.96 2dreA1 THR 10 HA 0.11 0.15 0.37 -0.75 4.39 4.26 2dreA1 THR 10 HB 0.08 0.03 0.09 -0.04 4.32 4.48 2dreA1 THR 10 HG23 0.12 0.08 -0.10 -0.04 1.22 1.28 2dreA1 ASN 11 H 0.10 -0.02 -0.43 -0.55 8.53 7.64 2dreA1 ASN 11 HA 0.06 0.20 0.70 -0.75 4.76 4.96 2dreA1 ASN 11 HB2 0.07 -0.07 0.03 -0.04 2.88 2.88 2dreA1 ASN 11 HB3 0.05 0.04 0.14 -0.04 2.79 2.98 2dreA1 ASN 11 HD21 0.08 0.03 0.00 -0.04 7.03 7.10 2dreA1 ASN 11 HD22 0.08 -0.01 0.02 -0.04 7.74 7.79 2dreA1 GLY 12 H 0.08 0.89 -0.23 -0.55 8.43 8.62 2dreA1 GLY 12 HA2 0.07 0.03 0.24 -0.51 4.01 3.84 2dreA1 GLY 12 HA3 0.05 0.08 0.46 -0.51 4.01 4.09 2dreA1 ASN 13 H 0.07 -0.09 -0.34 -0.55 8.53 7.62 2dreA1 ASN 13 HA 0.03 0.22 0.67 -0.75 4.76 4.93 2dreA1 ASN 13 HB2 0.07 -0.13 0.03 -0.04 2.88 2.81 2dreA1 ASN 13 HB3 0.04 0.12 -0.01 -0.04 2.79 2.91 2dreA1 ASN 13 HD21 0.04 0.03 -0.03 -0.04 7.03 7.03 2dreA1 ASN 13 HD22 0.06 -0.06 -0.02 -0.04 7.74 7.67 2dreA1 PRO 14 HA -0.05 0.26 0.45 -0.51 4.44 4.60 2dreA1 PRO 14 HB2 -0.03 0.05 0.01 -0.04 2.28 2.26 2dreA1 PRO 14 HB3 -0.02 0.01 0.10 -0.04 2.02 2.07 2dreA1 PRO 14 HG2 0.00 0.00 0.05 -0.04 2.03 2.04 2dreA1 PRO 14 HG3 -0.00 0.01 0.07 -0.04 2.03 2.07 2dreA1 PRO 14 HD2 0.02 0.03 0.22 -0.04 3.68 3.91 2dreA1 PRO 14 HD3 0.01 0.18 0.21 -0.04 3.65 4.02 2dreA1 LEU 15 H -0.17 0.82 0.35 -0.55 8.37 8.83 2dreA1 LEU 15 HA -0.17 0.04 0.50 -0.75 4.35 3.96 2dreA1 LEU 15 HB2 -0.42 0.11 0.03 -0.04 1.64 1.31 2dreA1 LEU 15 HB3 -0.39 -0.09 -0.09 -0.04 1.64 1.03 2dreA1 LEU 15 HG -1.17 0.04 -0.09 -0.04 1.64 0.38 2dreA1 LEU 15 HD13 -0.62 -0.00 -0.34 -0.04 0.93 -0.08 2dreA1 LEU 15 HD23 -1.33 -0.02 -0.19 -0.04 0.89 -0.69 2dreA1 LYS 16 H 0.19 0.17 0.18 -0.55 8.42 8.41 2dreA1 LYS 16 HA -0.02 0.48 1.13 -0.75 4.32 5.15 2dreA1 LYS 16 HB2 0.07 -0.07 0.09 -0.04 1.87 1.92 2dreA1 LYS 16 HB3 0.01 0.06 0.08 -0.04 1.79 1.90 2dreA1 LYS 16 HG2 0.05 0.08 -0.16 -0.04 1.46 1.40 2dreA1 LYS 16 HG3 0.02 -0.06 -0.03 -0.04 1.46 1.35 2dreA1 LYS 16 HD2 -0.01 -0.07 -0.08 -0.04 1.69 1.50 2dreA1 LYS 16 HD3 -0.01 0.14 -0.25 -0.04 1.68 1.52 2dreA1 LYS 16 HE2 0.00 0.09 -0.15 -0.04 2.99 2.90 2dreA1 LYS 16 HE3 0.00 -0.04 -0.07 -0.04 2.99 2.83 2dreA1 ILE 17 H -0.03 0.28 0.08 -0.55 8.25 8.03 2dreA1 ILE 17 HA -0.03 0.07 0.48 -0.75 4.18 3.94 2dreA1 ILE 17 HB -0.05 0.08 0.21 -0.04 1.89 2.09 2dreA1 ILE 17 HG12 -0.03 0.03 -0.29 -0.04 1.49 1.15 2dreA1 ILE 17 HG13 -0.04 -0.05 0.00 -0.04 1.21 1.09 2dreA1 ILE 17 HG23 -0.07 -0.00 -0.18 -0.04 0.93 0.64 2dreA1 ILE 17 HD13 -0.03 -0.02 0.06 -0.04 0.88 0.85 2dreA1 GLU 18 H -0.03 0.51 0.31 -0.55 8.60 8.84 2dreA1 GLU 18 HA -0.03 -0.03 0.32 -0.75 4.29 3.80 2dreA1 GLU 18 HB2 -0.03 0.15 -0.07 -0.04 2.09 2.10 2dreA1 GLU 18 HB3 -0.03 -0.03 0.18 -0.04 1.99 2.07 2dreA1 GLU 18 HG2 -0.03 -0.06 -0.16 -0.04 2.34 2.05 2dreA1 GLU 18 HG3 -0.03 -0.01 -0.03 -0.04 2.34 2.24 2dreA1 THR 19 H 0.01 0.14 -0.17 -0.55 8.28 7.70 2dreA1 THR 19 HA -0.12 0.10 0.87 -0.75 4.39 4.49 2dreA1 THR 19 HB 0.03 0.15 0.02 -0.04 4.32 4.48 2dreA1 THR 19 HG23 -0.41 0.01 -0.04 -0.04 1.22 0.74 2dreA1 ARG 20 H -0.22 0.12 0.15 -0.55 8.46 7.96 2dreA1 ARG 20 HA -0.12 0.35 0.64 -0.75 4.34 4.45 2dreA1 ARG 20 HB2 -0.23 -0.02 0.18 -0.04 1.90 1.78 2dreA1 ARG 20 HB3 -0.22 0.01 0.02 -0.04 1.80 1.57 2dreA1 ARG 20 HG2 -0.07 0.04 -0.12 -0.04 1.67 1.47 2dreA1 ARG 20 HG3 -0.10 -0.03 0.01 -0.04 1.67 1.51 2dreA1 ARG 20 HD2 -0.11 -0.01 0.01 -0.04 3.22 3.07 2dreA1 ARG 20 HD3 -0.08 0.04 -0.03 -0.04 3.22 3.11 2dreA1 TYR 21 H 0.02 0.59 0.44 -0.55 8.29 8.79 2dreA1 TYR 21 HA -0.12 0.16 0.82 -0.75 4.56 4.67 2dreA1 TYR 21 HB2 0.09 -0.01 -0.07 -0.04 3.06 3.03 2dreA1 TYR 21 HB3 0.17 -0.02 -0.14 -0.04 2.98 2.95 2dreA1 TYR 21 HD2 0.00 -0.01 -0.31 -0.04 7.15 6.80 2dreA1 TYR 21 HE2 -0.05 0.12 -0.01 -0.04 6.85 6.87 2dreA1 PHE 22 H 0.19 0.71 0.30 -0.55 8.34 8.99 2dreA1 PHE 22 HA 0.16 0.12 0.65 -0.75 4.62 4.79 2dreA1 PHE 22 HB2 0.11 -0.12 0.12 -0.04 3.15 3.22 2dreA1 PHE 22 HB3 0.10 0.30 -0.03 -0.04 3.06 3.39 2dreA1 PHE 22 HD2 0.10 0.01 -0.26 -0.04 7.28 7.08 2dreA1 PHE 22 HE2 0.06 0.01 -0.00 -0.04 7.38 7.40 2dreA1 PHE 22 HZ 0.04 -0.05 0.01 -0.04 7.32 7.28 2dreA1 ILE 23 H 0.30 0.26 0.13 -0.55 8.25 8.38 2dreA1 ILE 23 HA -0.10 0.24 0.91 -0.75 4.18 4.48 2dreA1 ILE 23 HB 0.24 -0.01 0.13 -0.04 1.89 2.21 2dreA1 ILE 23 HG12 -0.08 0.03 -0.18 -0.04 1.49 1.22 2dreA1 ILE 23 HG13 0.08 0.00 -0.15 -0.04 1.21 1.11 2dreA1 ILE 23 HG23 -0.04 -0.00 -0.18 -0.04 0.93 0.67 2dreA1 ILE 23 HD13 -0.26 -0.01 -0.13 -0.04 0.88 0.44 2dreA1 GLN 24 H -0.03 0.57 0.26 -0.55 8.47 8.72 2dreA1 GLN 24 HA 0.09 0.13 0.93 -0.75 4.36 4.75 2dreA1 GLN 24 HB2 0.03 -0.04 -0.08 -0.04 2.15 2.02 2dreA1 GLN 24 HB3 0.02 0.16 -0.06 -0.04 2.02 2.09 2dreA1 GLN 24 HG2 0.04 0.15 -0.14 -0.04 2.40 2.41 2dreA1 GLN 24 HG3 0.15 -0.18 -0.56 -0.04 2.39 1.75 2dreA1 GLN 24 HE21 -0.08 -0.08 -0.02 -0.04 6.97 6.74 2dreA1 GLN 24 HE22 -0.23 0.30 0.11 -0.04 7.69 7.83 2dreA1 PRO 25 HA -0.12 0.19 0.56 -0.51 4.44 4.56 2dreA1 PRO 25 HB2 -0.05 0.11 -0.06 -0.04 2.28 2.24 2dreA1 PRO 25 HB3 -0.22 -0.04 0.06 -0.04 2.02 1.78 2dreA1 PRO 25 HG2 0.18 0.13 0.01 -0.04 2.03 2.30 2dreA1 PRO 25 HG3 0.47 -0.06 -0.03 -0.04 2.03 2.37 2dreA1 PRO 25 HD2 0.04 0.27 0.09 -0.04 3.68 4.04 2dreA1 PRO 25 HD3 0.12 0.01 0.18 -0.04 3.65 3.91 2dreA1 ALA 26 H -0.30 0.62 0.06 -0.55 8.40 8.24 2dreA1 ALA 26 HA -0.09 0.05 0.16 -0.75 4.34 3.70 2dreA1 ALA 26 HB3 -0.19 -0.04 -0.09 -0.04 1.41 1.04 2dreA1 SER 27 H -0.15 0.07 -0.09 -0.55 8.46 7.74 2dreA1 SER 27 HA -0.05 0.09 0.62 -0.75 4.49 4.40 2dreA1 SER 27 HB2 -0.04 0.00 0.01 -0.04 3.95 3.88 2dreA1 SER 27 HB3 -0.07 -0.02 0.06 -0.04 3.93 3.87 2dreA1 ASP 28 H -0.03 0.13 0.10 -0.55 8.40 8.05 2dreA1 ASP 28 HA -0.04 0.21 0.23 -0.75 4.63 4.29 2dreA1 ASP 28 HB2 -0.01 0.00 0.11 -0.04 2.71 2.77 2dreA1 ASP 28 HB3 -0.02 -0.08 0.13 -0.04 2.70 2.68 2dreA1 ASN 29 H -0.04 0.48 -0.82 -0.55 8.53 7.61 2dreA1 ASN 29 HA -0.03 -0.03 0.32 -0.75 4.76 4.27 2dreA1 ASN 29 HB2 -0.02 -0.06 0.13 -0.04 2.88 2.89 2dreA1 ASN 29 HB3 -0.02 -0.08 0.05 -0.04 2.79 2.69 2dreA1 ASN 29 HD21 -0.04 0.02 0.05 -0.04 7.03 7.02 2dreA1 ASN 29 HD22 -0.03 -0.08 0.04 -0.04 7.74 7.64 2dreA1 ASN 30 H -0.02 0.04 0.12 -0.55 8.53 8.12 2dreA1 ASN 30 HA -0.05 0.18 0.84 -0.75 4.76 4.97 2dreA1 ASN 30 HB2 -0.01 -0.00 0.02 -0.04 2.88 2.85 2dreA1 ASN 30 HB3 -0.02 -0.03 0.13 -0.04 2.79 2.84 2dreA1 ASN 30 HD21 -0.01 -0.04 -0.03 -0.04 7.03 6.91 2dreA1 ASN 30 HD22 -0.01 0.02 0.02 -0.04 7.74 7.73 2dreA1 GLY 31 H -0.06 0.04 0.06 -0.55 8.43 7.93 2dreA1 GLY 31 HA2 -0.04 -0.17 0.09 -0.51 4.01 3.37 2dreA1 GLY 31 HA3 -0.01 0.12 0.38 -0.51 4.01 3.99 2dreA1 GLY 32 H -0.04 0.44 0.01 -0.55 8.43 8.29 2dreA1 GLY 32 HA2 -0.08 0.19 0.74 -0.51 4.01 4.35 2dreA1 GLY 32 HA3 -0.07 0.09 0.38 -0.51 4.01 3.90 2dreA1 GLY 33 H -0.06 0.40 0.01 -0.55 8.43 8.23 2dreA1 GLY 33 HA2 0.04 0.08 0.53 -0.51 4.01 4.16 2dreA1 GLY 33 HA3 0.02 0.24 0.11 -0.51 4.01 3.87 2dreA1 LEU 34 H 0.16 0.56 0.37 -0.55 8.37 8.91 2dreA1 LEU 34 HA 0.07 0.24 0.71 -0.75 4.35 4.61 2dreA1 LEU 34 HB2 0.31 -0.00 0.12 -0.04 1.64 2.03 2dreA1 LEU 34 HB3 0.12 -0.06 -0.06 -0.04 1.64 1.60 2dreA1 LEU 34 HG 0.18 0.10 -0.11 -0.04 1.64 1.77 2dreA1 LEU 34 HD13 0.17 -0.03 -0.17 -0.04 0.93 0.87 2dreA1 LEU 34 HD23 0.03 -0.00 -0.26 -0.04 0.89 0.61 2dreA1 VAL 35 H 0.03 0.69 0.41 -0.55 8.24 8.82 2dreA1 VAL 35 HA 0.01 0.11 0.91 -0.75 4.13 4.40 2dreA1 VAL 35 HB -0.13 0.05 0.14 -0.04 2.12 2.14 2dreA1 VAL 35 HG13 -0.01 -0.03 -0.29 -0.04 0.97 0.60 2dreA1 VAL 35 HG23 -0.11 0.04 -0.20 -0.04 0.95 0.64 2dreA1 PRO 36 HA -0.07 0.40 0.73 -0.51 4.44 5.00 2dreA1 PRO 36 HB2 -0.33 -0.04 0.03 -0.04 2.28 1.90 2dreA1 PRO 36 HB3 -0.10 0.01 0.08 -0.04 2.02 1.97 2dreA1 PRO 36 HG2 -0.37 0.02 0.09 -0.04 2.03 1.73 2dreA1 PRO 36 HG3 -1.50 0.07 0.04 -0.04 2.03 0.61 2dreA1 PRO 36 HD2 -0.28 0.07 0.26 -0.04 3.68 3.69 2dreA1 PRO 36 HD3 -0.49 0.11 0.29 -0.04 3.65 3.52 2dreA1 ALA 37 H -0.09 0.54 0.22 -0.55 8.40 8.52 2dreA1 ALA 37 HA -0.14 0.04 0.43 -0.75 4.34 3.92 2dreA1 ALA 37 HB3 -0.10 0.04 -0.14 -0.04 1.41 1.16 2dreA1 ASN 38 H 0.10 0.13 0.15 -0.55 8.53 8.37 2dreA1 ASN 38 HA -0.01 0.07 0.63 -0.75 4.76 4.69 2dreA1 ASN 38 HB2 0.03 0.20 0.24 -0.04 2.88 3.31 2dreA1 ASN 38 HB3 0.05 0.03 0.22 -0.04 2.79 3.05 2dreA1 ASN 38 HD21 -0.02 -0.08 -0.14 -0.04 7.03 6.75 2dreA1 ASN 38 HD22 -0.00 0.50 -0.05 -0.04 7.74 8.15 2dreA1 VAL 39 H -0.11 0.16 0.23 -0.55 8.24 7.97 2dreA1 VAL 39 HA -0.13 0.14 0.69 -0.75 4.13 4.08 2dreA1 VAL 39 HB -0.71 0.01 0.09 -0.04 2.12 1.47 2dreA1 VAL 39 HG13 -0.61 0.02 0.02 -0.04 0.97 0.37 2dreA1 VAL 39 HG23 -0.38 -0.00 -0.02 -0.04 0.95 0.51 2dreA1 ASP 40 H -0.06 0.20 0.09 -0.55 8.40 8.08 2dreA1 ASP 40 HA -0.11 0.17 0.58 -0.75 4.63 4.52 2dreA1 ASP 40 HB2 -0.04 -0.09 0.21 -0.04 2.71 2.74 2dreA1 ASP 40 HB3 -0.03 0.16 -0.05 -0.04 2.70 2.74 2dreA1 LEU 41 H -0.06 0.18 0.13 -0.55 8.37 8.08 2dreA1 LEU 41 HA -0.04 0.25 0.75 -0.75 4.35 4.56 2dreA1 LEU 41 HB2 -0.05 0.01 0.08 -0.04 1.64 1.63 2dreA1 LEU 41 HB3 -0.04 0.04 0.16 -0.04 1.64 1.76 2dreA1 LEU 41 HG -0.12 -0.05 -0.03 -0.04 1.64 1.40 2dreA1 LEU 41 HD13 -0.08 0.01 0.00 -0.04 0.93 0.82 2dreA1 LEU 41 HD23 -0.12 0.03 -0.11 -0.04 0.89 0.65 2dreA1 SER 42 H -0.03 0.01 -0.24 -0.55 8.46 7.65 2dreA1 SER 42 HA -0.03 0.22 0.74 -0.75 4.49 4.66 2dreA1 SER 42 HB2 -0.14 0.05 0.10 -0.04 3.95 3.92 2dreA1 SER 42 HB3 -0.06 -0.04 0.03 -0.04 3.93 3.81 2dreA1 HIS 43 H 0.06 0.15 -0.18 -0.55 8.41 7.90 2dreA1 HIS 43 HA -0.01 0.12 0.69 -0.75 4.63 4.68 2dreA1 HIS 43 HB2 -0.01 -0.15 -0.17 -0.04 3.26 2.89 2dreA1 HIS 43 HB3 -0.01 0.10 -0.26 -0.04 3.20 2.99 2dreA1 HIS 43 HD2 0.02 -0.05 -0.08 -0.04 6.97 6.81 2dreA1 HIS 43 HE1 0.01 -0.04 0.06 -0.04 7.75 7.73 2dreA1 LEU 44 H 0.01 0.13 0.15 -0.55 8.37 8.13 2dreA1 LEU 44 HA -0.00 0.11 0.72 -0.75 4.35 4.43 2dreA1 LEU 44 HB2 -0.03 -0.01 0.12 -0.04 1.64 1.68 2dreA1 LEU 44 HB3 -0.06 0.03 -0.03 -0.04 1.64 1.54 2dreA1 LEU 44 HG 0.01 -0.01 -0.06 -0.04 1.64 1.54 2dreA1 LEU 44 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.87 2dreA1 LEU 44 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 2dreA1 CYS 45 H -0.14 0.06 0.12 -0.55 8.50 7.99 2dreA1 CYS 45 HA -0.07 0.09 0.62 -0.75 4.58 4.46 2dreA1 CYS 45 HB2 -0.11 -0.01 0.04 -0.04 2.97 2.85 2dreA1 CYS 45 HB3 -0.05 0.00 -0.04 -0.04 2.97 2.84 2dreA1 PRO 46 HA 0.03 0.04 0.25 -0.51 4.44 4.25 2dreA1 PRO 46 HB2 0.10 0.03 0.00 -0.04 2.28 2.37 2dreA1 PRO 46 HB3 0.08 0.05 -0.03 -0.04 2.02 2.08 2dreA1 PRO 46 HG2 0.05 -0.01 -0.16 -0.04 2.03 1.87 2dreA1 PRO 46 HG3 0.06 0.08 -0.03 -0.04 2.03 2.09 2dreA1 PRO 46 HD2 -0.04 0.10 0.36 -0.04 3.68 4.06 2dreA1 PRO 46 HD3 -0.04 0.09 0.06 -0.04 3.65 3.72 2dreA1 LEU 47 H 0.12 0.10 0.11 -0.55 8.37 8.14 2dreA1 LEU 47 HA -0.04 0.19 0.83 -0.75 4.35 4.59 2dreA1 LEU 47 HB2 0.09 -0.05 0.10 -0.04 1.64 1.74 2dreA1 LEU 47 HB3 -0.06 0.06 0.03 -0.04 1.64 1.63 2dreA1 LEU 47 HG -0.14 -0.01 -0.20 -0.04 1.64 1.25 2dreA1 LEU 47 HD13 -0.56 -0.01 -0.06 -0.04 0.93 0.26 2dreA1 LEU 47 HD23 -0.15 0.00 -0.20 -0.04 0.89 0.50 2dreA1 GLY 48 H -0.07 0.38 0.27 -0.55 8.43 8.46 2dreA1 GLY 48 HA2 -0.10 0.30 0.76 -0.51 4.01 4.46 2dreA1 GLY 48 HA3 -0.17 -0.04 0.38 -0.51 4.01 3.67 2dreA1 ILE 49 H -0.18 0.23 0.25 -0.55 8.25 8.00 2dreA1 ILE 49 HA -0.12 0.28 0.89 -0.75 4.18 4.48 2dreA1 ILE 49 HB -0.39 -0.13 0.20 -0.04 1.89 1.53 2dreA1 ILE 49 HG12 -0.46 0.15 -0.17 -0.04 1.49 0.97 2dreA1 ILE 49 HG13 -1.19 -0.04 -0.11 -0.04 1.21 -0.17 2dreA1 ILE 49 HG23 -0.44 0.01 -0.14 -0.04 0.93 0.32 2dreA1 ILE 49 HD13 -0.99 0.03 -0.31 -0.04 0.88 -0.43 2dreA1 VAL 50 H -0.06 0.76 0.29 -0.55 8.24 8.67 2dreA1 VAL 50 HA -0.09 0.34 1.14 -0.75 4.13 4.76 2dreA1 VAL 50 HB -0.04 -0.03 -0.20 -0.04 2.12 1.80 2dreA1 VAL 50 HG13 0.04 0.02 -0.42 -0.04 0.97 0.57 2dreA1 VAL 50 HG23 -0.01 -0.03 -0.41 -0.04 0.95 0.46 2dreA1 ARG 51 H -0.03 0.44 0.16 -0.55 8.46 8.47 2dreA1 ARG 51 HA 0.03 0.21 0.67 -0.75 4.34 4.49 2dreA1 ARG 51 HB2 0.08 -0.06 0.03 -0.04 1.90 1.91 2dreA1 ARG 51 HB3 0.06 -0.08 0.10 -0.04 1.80 1.84 2dreA1 ARG 51 HG2 0.04 0.12 -0.14 -0.04 1.67 1.65 2dreA1 ARG 51 HG3 0.12 0.05 -0.04 -0.04 1.67 1.76 2dreA1 ARG 51 HD2 0.05 0.26 -0.03 -0.04 3.22 3.47 2dreA1 ARG 51 HD3 0.16 -0.13 -0.04 -0.04 3.22 3.17 2dreA1 THR 52 H -0.01 0.56 0.14 -0.55 8.28 8.43 2dreA1 THR 52 HA -0.04 0.04 0.42 -0.75 4.39 4.05 2dreA1 THR 52 HB -0.07 0.04 0.06 -0.04 4.32 4.30 2dreA1 THR 52 HG23 -0.04 0.10 0.03 -0.04 1.22 1.26 2dreA1 SER 53 H -0.02 0.14 0.17 -0.55 8.46 8.21 2dreA1 SER 53 HA -0.01 0.18 0.67 -0.75 4.49 4.59 2dreA1 SER 53 HB2 0.01 -0.04 0.15 -0.04 3.95 4.03 2dreA1 SER 53 HB3 0.03 0.10 0.11 -0.04 3.93 4.13 2dreA1 LEU 54 H -0.05 0.02 -0.19 -0.55 8.37 7.60 2dreA1 LEU 54 HA -0.04 0.16 0.61 -0.75 4.35 4.32 2dreA1 LEU 54 HB2 -0.05 -0.03 0.12 -0.04 1.64 1.64 2dreA1 LEU 54 HB3 -0.02 -0.01 0.02 -0.04 1.64 1.59 2dreA1 LEU 54 HG -0.05 -0.06 0.04 -0.04 1.64 1.53 2dreA1 LEU 54 HD13 -0.04 0.01 0.01 -0.04 0.93 0.86 2dreA1 LEU 54 HD23 -0.01 0.03 -0.06 -0.04 0.89 0.80 2dreA1 PRO 55 HA -0.24 0.34 0.05 -0.51 4.44 4.08 2dreA1 PRO 55 HB2 -0.85 0.05 -0.02 -0.04 2.28 1.42 2dreA1 PRO 55 HB3 -0.28 0.05 0.11 -0.04 2.02 1.87 2dreA1 PRO 55 HG2 -0.41 -0.04 0.04 -0.04 2.03 1.58 2dreA1 PRO 55 HG3 -0.16 0.03 0.08 -0.04 2.03 1.94 2dreA1 PRO 55 HD2 -0.06 -0.01 0.23 -0.04 3.68 3.81 2dreA1 PRO 55 HD3 -0.09 0.26 0.31 -0.04 3.65 4.08 2dreA1 TYR 56 H -0.11 0.00 -0.31 -0.55 8.29 7.32 2dreA1 TYR 56 HA -0.05 0.35 0.97 -0.75 4.56 5.08 2dreA1 TYR 56 HB2 -0.03 -0.05 -0.00 -0.04 3.06 2.94 2dreA1 TYR 56 HB3 -0.03 0.00 0.13 -0.04 2.98 3.03 2dreA1 TYR 56 HD2 -0.02 0.01 -0.04 -0.04 7.15 7.05 2dreA1 TYR 56 HE2 -0.01 0.00 -0.04 -0.04 6.85 6.76 2dreA1 GLN 57 H -0.06 0.34 -0.26 -0.55 8.47 7.94 2dreA1 GLN 57 HA -0.05 0.13 0.68 -0.75 4.36 4.37 2dreA1 GLN 57 HB2 -0.06 0.07 0.16 -0.04 2.15 2.28 2dreA1 GLN 57 HB3 -0.06 -0.02 0.05 -0.04 2.02 1.95 2dreA1 GLN 57 HG2 -0.03 -0.08 -0.03 -0.04 2.40 2.22 2dreA1 GLN 57 HG3 -0.05 -0.02 0.01 -0.04 2.39 2.30 2dreA1 GLN 57 HE21 0.04 0.06 -0.15 -0.04 6.97 6.87 2dreA1 GLN 57 HE22 0.05 -0.12 -0.19 -0.04 7.69 7.39 2dreA1 PRO 58 HA -0.34 0.10 0.39 -0.51 4.44 4.08 2dreA1 PRO 58 HB2 -2.50 0.01 0.01 -0.04 2.28 -0.24 2dreA1 PRO 58 HB3 -0.61 0.02 0.10 -0.04 2.02 1.49 2dreA1 PRO 58 HG2 -0.36 0.22 0.11 -0.04 2.03 1.95 2dreA1 PRO 58 HG3 -0.25 -0.01 0.10 -0.04 2.03 1.83 2dreA1 PRO 58 HD2 -0.10 -0.00 0.27 -0.04 3.68 3.80 2dreA1 PRO 58 HD3 -0.12 0.33 0.33 -0.04 3.65 4.14 2dreA1 GLY 59 H -0.13 0.01 -0.27 -0.55 8.43 7.49 2dreA1 GLY 59 HA2 0.03 0.02 0.05 -0.51 4.01 3.60 2dreA1 GLY 59 HA3 0.11 0.21 0.77 -0.51 4.01 4.59 2dreA1 LEU 60 H 0.20 0.48 0.29 -0.55 8.37 8.80 2dreA1 LEU 60 HA 0.22 0.13 0.86 -0.75 4.35 4.81 2dreA1 LEU 60 HB2 -0.05 -0.08 0.19 -0.04 1.64 1.66 2dreA1 LEU 60 HB3 -0.10 -0.02 0.26 -0.04 1.64 1.73 2dreA1 LEU 60 HG 0.20 0.20 -0.01 -0.04 1.64 1.99 2dreA1 LEU 60 HD13 0.09 -0.01 0.13 -0.04 0.93 1.09 2dreA1 LEU 60 HD23 -0.17 -0.04 -0.00 -0.04 0.89 0.65 2dreA1 PRO 61 HA 0.18 0.20 0.50 -0.51 4.44 4.81 2dreA1 PRO 61 HB2 -0.08 -0.02 0.01 -0.04 2.28 2.14 2dreA1 PRO 61 HB3 -0.40 -0.02 -0.03 -0.04 2.02 1.53 2dreA1 PRO 61 HG2 0.09 0.16 0.19 -0.04 2.03 2.44 2dreA1 PRO 61 HG3 0.02 -0.02 0.10 -0.04 2.03 2.09 2dreA1 PRO 61 HD2 0.21 0.05 0.35 -0.04 3.68 4.25 2dreA1 PRO 61 HD3 0.44 0.21 0.24 -0.04 3.65 4.50 2dreA1 VAL 62 H 0.10 0.61 0.44 -0.55 8.24 8.84 2dreA1 VAL 62 HA 0.08 0.24 1.01 -0.75 4.13 4.72 2dreA1 VAL 62 HB -0.28 -0.07 -0.08 -0.04 2.12 1.65 2dreA1 VAL 62 HG13 -0.02 0.01 -0.21 -0.04 0.97 0.71 2dreA1 VAL 62 HG23 -0.07 0.01 -0.18 -0.04 0.95 0.67 2dreA1 THR 63 H -0.07 0.61 0.35 -0.55 8.28 8.62 2dreA1 THR 63 HA 0.01 0.36 0.84 -0.75 4.39 4.84 2dreA1 THR 63 HB -0.03 -0.09 -0.01 -0.04 4.32 4.14 2dreA1 THR 63 HG23 -0.04 0.00 -0.36 -0.04 1.22 0.78 2dreA1 ILE 64 H -0.02 0.18 0.24 -0.55 8.25 8.10 2dreA1 ILE 64 HA -0.12 0.42 1.17 -0.75 4.18 4.89 2dreA1 ILE 64 HB -0.12 -0.04 0.03 -0.04 1.89 1.72 2dreA1 ILE 64 HG12 -0.17 0.04 -0.18 -0.04 1.49 1.15 2dreA1 ILE 64 HG13 -0.07 -0.04 -0.23 -0.04 1.21 0.83 2dreA1 ILE 64 HG23 -0.15 0.03 -0.08 -0.04 0.93 0.69 2dreA1 ILE 64 HD13 -0.38 0.00 -0.16 -0.04 0.88 0.30 2dreA1 SER 65 H -0.07 0.59 0.40 -0.55 8.46 8.83 2dreA1 SER 65 HA -0.05 0.09 0.90 -0.75 4.49 4.68 2dreA1 SER 65 HB2 -0.02 0.03 0.01 -0.04 3.95 3.93 2dreA1 SER 65 HB3 -0.03 -0.00 -0.06 -0.04 3.93 3.80 2dreA1 THR 66 H -0.06 0.15 0.12 -0.55 8.28 7.94 2dreA1 THR 66 HA -0.12 0.33 1.13 -0.75 4.39 4.97 2dreA1 THR 66 HB -0.09 -0.01 -0.07 -0.04 4.32 4.12 2dreA1 THR 66 HG23 -0.07 -0.03 0.13 -0.04 1.22 1.21 2dreA1 PRO 67 HA -0.08 0.05 0.32 -0.51 4.44 4.22 2dreA1 PRO 67 HB2 -0.78 -0.06 0.05 -0.04 2.28 1.45 2dreA1 PRO 67 HB3 -0.59 0.07 -0.05 -0.04 2.02 1.40 2dreA1 PRO 67 HG2 -0.80 -0.01 -0.36 -0.04 2.03 0.82 2dreA1 PRO 67 HG3 -0.72 0.08 -0.24 -0.04 2.03 1.11 2dreA1 PRO 67 HD2 -0.23 0.55 0.31 -0.04 3.68 4.27 2dreA1 PRO 67 HD3 -0.16 0.23 0.11 -0.04 3.65 3.79 2dreA1 SER 68 H -0.30 0.16 -0.02 -0.55 8.46 7.76 2dreA1 SER 68 HA -0.08 0.18 0.67 -0.75 4.49 4.51 2dreA1 SER 68 HB2 -0.12 0.02 0.18 -0.04 3.95 3.98 2dreA1 SER 68 HB3 -0.07 0.02 0.15 -0.04 3.93 3.99 2dreA1 SER 69 H -0.08 0.29 -0.36 -0.55 8.46 7.77 2dreA1 SER 69 HA -0.05 0.19 0.47 -0.75 4.49 4.34 2dreA1 SER 69 HB2 -0.06 -0.05 -0.21 -0.04 3.95 3.59 2dreA1 SER 69 HB3 -0.07 0.09 -0.09 -0.04 3.93 3.81 2dreA1 SER 70 H -0.05 0.12 0.11 -0.55 8.46 8.09 2dreA1 SER 70 HA -0.03 -0.04 0.41 -0.75 4.49 4.07 2dreA1 SER 70 HB2 -0.03 -0.02 -0.07 -0.04 3.95 3.80 2dreA1 SER 70 HB3 -0.02 0.06 0.22 -0.04 3.93 4.14 2dreA1 GLU 71 H -0.04 0.16 -0.00 -0.55 8.60 8.18 2dreA1 GLU 71 HA -0.03 0.11 0.62 -0.75 4.29 4.24 2dreA1 GLU 71 HB2 -0.03 -0.04 0.18 -0.04 2.09 2.16 2dreA1 GLU 71 HB3 -0.03 0.13 -0.04 -0.04 1.99 2.00 2dreA1 GLU 71 HG2 -0.05 0.06 -0.25 -0.04 2.34 2.07 2dreA1 GLU 71 HG3 -0.05 -0.06 -0.18 -0.04 2.34 2.02 2dreA1 GLY 72 H -0.03 0.08 0.07 -0.55 8.43 8.01 2dreA1 GLY 72 HA2 -0.02 0.03 0.34 -0.51 4.01 3.85 2dreA1 GLY 72 HA3 -0.03 0.22 0.87 -0.51 4.01 4.57 2dreA1 ASN 73 H -0.02 0.16 0.11 -0.55 8.53 8.23 2dreA1 ASN 73 HA -0.03 0.24 0.94 -0.75 4.76 5.14 2dreA1 ASN 73 HB2 -0.02 0.02 0.11 -0.04 2.88 2.94 2dreA1 ASN 73 HB3 -0.02 0.02 0.23 -0.04 2.79 2.98 2dreA1 ASN 73 HD21 -0.02 0.00 -0.03 -0.04 7.03 6.95 2dreA1 ASN 73 HD22 -0.02 0.02 0.01 -0.04 7.74 7.71 2dreA1 ASP 74 H -0.04 0.11 -0.29 -0.55 8.40 7.63 2dreA1 ASP 74 HA -0.05 0.43 0.84 -0.75 4.63 5.08 2dreA1 ASP 74 HB2 -0.05 -0.01 -0.04 -0.04 2.71 2.57 2dreA1 ASP 74 HB3 -0.06 0.07 -0.01 -0.04 2.70 2.66 2dreA1 VAL 75 H -0.13 0.70 0.17 -0.55 8.24 8.43 2dreA1 VAL 75 HA -0.12 0.08 0.55 -0.75 4.13 3.89 2dreA1 VAL 75 HB -0.29 -0.06 -0.03 -0.04 2.12 1.70 2dreA1 VAL 75 HG13 -0.25 0.01 -0.21 -0.04 0.97 0.47 2dreA1 VAL 75 HG23 -0.17 -0.00 -0.36 -0.04 0.95 0.38 2dreA1 LEU 76 H -0.11 0.20 0.07 -0.55 8.37 7.98 2dreA1 LEU 76 HA -0.10 0.14 0.87 -0.75 4.35 4.51 2dreA1 LEU 76 HB2 -0.06 -0.00 -0.11 -0.04 1.64 1.43 2dreA1 LEU 76 HB3 -0.05 0.02 -0.26 -0.04 1.64 1.31 2dreA1 LEU 76 HG -0.06 0.04 -0.30 -0.04 1.64 1.28 2dreA1 LEU 76 HD13 -0.04 0.03 -0.14 -0.04 0.93 0.74 2dreA1 LEU 76 HD23 -0.05 -0.00 -0.42 -0.04 0.89 0.37 2dreA1 THR 77 H -0.05 0.68 0.22 -0.55 8.28 8.58 2dreA1 THR 77 HA -0.04 0.09 0.58 -0.75 4.39 4.26 2dreA1 THR 77 HB 0.08 0.10 0.29 -0.04 4.32 4.74 2dreA1 THR 77 HG23 0.03 0.05 -0.08 -0.04 1.22 1.18 2dreA1 ASN 78 H 0.05 0.40 0.18 -0.55 8.53 8.62 2dreA1 ASN 78 HA 0.06 -0.07 0.25 -0.75 4.76 4.25 2dreA1 ASN 78 HB2 0.01 0.34 0.00 -0.04 2.88 3.19 2dreA1 ASN 78 HB3 0.01 -0.05 0.23 -0.04 2.79 2.93 2dreA1 ASN 78 HD21 0.06 -0.07 -0.05 -0.04 7.03 6.92 2dreA1 ASN 78 HD22 0.03 0.19 -0.18 -0.04 7.74 7.74 2dreA1 THR 79 H -0.02 0.17 -0.24 -0.55 8.28 7.64 2dreA1 THR 79 HA -0.07 0.13 0.86 -0.75 4.39 4.56 2dreA1 THR 79 HB -0.09 -0.02 -0.04 -0.04 4.32 4.13 2dreA1 THR 79 HG23 -0.05 0.10 -0.30 -0.04 1.22 0.93 2dreA1 ASN 80 H -0.12 0.10 0.07 -0.55 8.53 8.03 2dreA1 ASN 80 HA -0.07 0.13 0.37 -0.75 4.76 4.44 2dreA1 ASN 80 HB2 -0.34 -0.10 0.15 -0.04 2.88 2.54 2dreA1 ASN 80 HB3 -0.76 0.03 0.00 -0.04 2.79 2.02 2dreA1 ASN 80 HD21 -0.01 0.02 -0.01 -0.04 7.03 6.99 2dreA1 ASN 80 HD22 -0.13 -0.03 0.03 -0.04 7.74 7.56 2dreA1 ILE 81 H -0.02 0.57 0.53 -0.55 8.25 8.79 2dreA1 ILE 81 HA -0.14 0.14 0.95 -0.75 4.18 4.38 2dreA1 ILE 81 HB -0.08 -0.02 0.14 -0.04 1.89 1.89 2dreA1 ILE 81 HG12 -0.06 -0.08 -0.05 -0.04 1.49 1.26 2dreA1 ILE 81 HG13 0.03 0.38 0.19 -0.04 1.21 1.76 2dreA1 ILE 81 HG23 -0.11 0.03 -0.16 -0.04 0.93 0.65 2dreA1 ILE 81 HD13 0.01 -0.05 -0.36 -0.04 0.88 0.44 2dreA1 ALA 82 H -0.03 0.57 0.44 -0.55 8.40 8.84 2dreA1 ALA 82 HA 0.18 0.34 1.05 -0.75 4.34 5.16 2dreA1 ALA 82 HB3 0.12 -0.02 0.09 -0.04 1.41 1.56 2dreA1 ILE 83 H -0.03 0.29 0.22 -0.55 8.25 8.18 2dreA1 ILE 83 HA -0.34 0.25 1.00 -0.75 4.18 4.34 2dreA1 ILE 83 HB -1.02 -0.04 0.12 -0.04 1.89 0.91 2dreA1 ILE 83 HG12 -0.40 0.04 -0.19 -0.04 1.49 0.90 2dreA1 ILE 83 HG13 -0.20 -0.06 -0.34 -0.04 1.21 0.57 2dreA1 ILE 83 HG23 -1.66 0.01 -0.16 -0.04 0.93 -0.92 2dreA1 ILE 83 HD13 -0.58 0.00 -0.14 -0.04 0.88 0.12 2dreA1 THR 84 H -0.26 0.60 0.31 -0.55 8.28 8.39 2dreA1 THR 84 HA -0.12 0.22 1.07 -0.75 4.39 4.81 2dreA1 THR 84 HB -0.08 -0.02 0.07 -0.04 4.32 4.25 2dreA1 THR 84 HG23 -0.07 0.05 -0.18 -0.04 1.22 0.98 2dreA1 PHE 85 H 0.10 0.58 0.30 -0.55 8.34 8.77 2dreA1 PHE 85 HA 0.14 0.20 0.55 -0.75 4.62 4.75 2dreA1 PHE 85 HB2 -0.08 -0.07 0.20 -0.04 3.15 3.15 2dreA1 PHE 85 HB3 0.17 0.01 -0.01 -0.04 3.06 3.19 2dreA1 PHE 85 HD2 0.35 0.11 -0.05 -0.04 7.28 7.65 2dreA1 PHE 85 HE2 0.20 0.09 -0.10 -0.04 7.38 7.53 2dreA1 PHE 85 HZ -0.00 -0.02 -0.28 -0.04 7.32 6.98 2dreA1 ASP 86 H 0.26 0.83 0.29 -0.55 8.40 9.23 2dreA1 ASP 86 HA 0.04 0.08 0.86 -0.75 4.63 4.85 2dreA1 ASP 86 HB2 0.03 -0.01 -0.22 -0.04 2.71 2.47 2dreA1 ASP 86 HB3 0.05 0.00 -0.02 -0.04 2.70 2.69 2dreA1 ALA 87 H 0.06 0.29 0.12 -0.55 8.40 8.32 2dreA1 ALA 87 HA 0.09 0.14 0.62 -0.75 4.34 4.45 2dreA1 ALA 87 HB3 0.22 0.02 0.02 -0.04 1.41 1.63 2dreA1 PRO 88 HA 0.05 0.10 0.52 -0.51 4.44 4.60 2dreA1 PRO 88 HB2 0.04 0.02 0.06 -0.04 2.28 2.35 2dreA1 PRO 88 HB3 0.04 0.02 0.10 -0.04 2.02 2.13 2dreA1 PRO 88 HG2 0.05 0.02 0.04 -0.04 2.03 2.10 2dreA1 PRO 88 HG3 0.04 0.04 0.07 -0.04 2.03 2.14 2dreA1 PRO 88 HD2 0.08 0.12 0.26 -0.04 3.68 4.11 2dreA1 PRO 88 HD3 0.06 0.14 0.16 -0.04 3.65 3.97 2dreA1 ILE 89 H 0.13 0.15 -0.22 -0.55 8.25 7.76 2dreA1 ILE 89 HA 0.12 0.20 0.79 -0.75 4.18 4.53 2dreA1 ILE 89 HB 0.05 -0.01 -0.02 -0.04 1.89 1.87 2dreA1 ILE 89 HG12 0.06 -0.06 0.01 -0.04 1.49 1.46 2dreA1 ILE 89 HG13 0.05 0.00 -0.18 -0.04 1.21 1.04 2dreA1 ILE 89 HG23 0.04 -0.00 -0.24 -0.04 0.93 0.69 2dreA1 ILE 89 HD13 0.00 0.01 -0.06 -0.04 0.88 0.78 2dreA1 TRP 90 H 0.19 0.28 0.06 -0.55 7.97 7.96 2dreA1 TRP 90 HA -0.01 0.07 0.65 -0.75 4.62 4.58 2dreA1 TRP 90 HB2 0.03 0.06 -0.26 -0.04 3.23 3.01 2dreA1 TRP 90 HB3 0.02 0.06 0.08 -0.04 3.23 3.35 2dreA1 TRP 90 HD1 0.02 0.35 0.06 -0.04 7.22 7.62 2dreA1 TRP 90 HE1 0.05 -0.03 -0.14 -0.04 10.20 10.04 2dreA1 TRP 90 HE3 0.01 0.20 0.11 -0.04 7.59 7.86 2dreA1 TRP 90 HZ2 0.11 -0.05 0.01 -0.04 7.44 7.48 2dreA1 TRP 90 HZ3 -0.14 0.03 0.00 -0.04 7.13 6.98 2dreA1 TRP 90 HH2 0.04 0.02 0.02 -0.04 7.19 7.23 2dreA1 LEU 91 H -0.55 0.16 0.07 -0.55 8.37 7.50 2dreA1 LEU 91 HA -0.10 0.15 0.55 -0.75 4.35 4.20 2dreA1 LEU 91 HB2 -0.34 0.02 0.01 -0.04 1.64 1.29 2dreA1 LEU 91 HB3 -0.16 0.01 0.13 -0.04 1.64 1.58 2dreA1 LEU 91 HG -0.22 -0.02 -0.02 -0.04 1.64 1.34 2dreA1 LEU 91 HD13 -0.15 0.01 -0.01 -0.04 0.93 0.74 2dreA1 LEU 91 HD23 -0.08 0.00 -0.09 -0.04 0.89 0.69 2dreA1 CYS 92 H -0.41 0.10 -0.31 -0.55 8.50 7.32 2dreA1 CYS 92 HA -0.05 0.25 0.92 -0.75 4.58 4.95 2dreA1 CYS 92 HB2 0.00 -0.00 -0.02 -0.04 2.97 2.91 2dreA1 CYS 92 HB3 0.07 0.01 -0.04 -0.04 2.97 2.97 2dreA1 PRO 93 HA 0.11 0.16 0.52 -0.51 4.44 4.72 2dreA1 PRO 93 HB2 0.04 0.02 0.20 -0.04 2.28 2.50 2dreA1 PRO 93 HB3 0.04 0.03 0.07 -0.04 2.02 2.12 2dreA1 PRO 93 HG2 0.03 0.03 -0.03 -0.04 2.03 2.02 2dreA1 PRO 93 HG3 0.01 0.03 0.05 -0.04 2.03 2.08 2dreA1 PRO 93 HD2 0.01 0.04 0.12 -0.04 3.68 3.81 2dreA1 PRO 93 HD3 0.01 0.18 0.14 -0.04 3.65 3.93 2dreA1 SER 94 H 0.29 0.40 -0.49 -0.55 8.46 8.11 2dreA1 SER 94 HA 0.09 0.13 0.60 -0.75 4.49 4.55 2dreA1 SER 94 HB2 0.11 -0.06 0.15 -0.04 3.95 4.12 2dreA1 SER 94 HB3 0.09 0.10 -0.08 -0.04 3.93 4.00 2dreA1 SER 95 H 0.05 0.15 0.13 -0.55 8.46 8.25 2dreA1 SER 95 HA -0.14 0.18 0.48 -0.75 4.49 4.25 2dreA1 SER 95 HB2 -0.06 -0.03 0.19 -0.04 3.95 4.01 2dreA1 SER 95 HB3 -0.01 0.07 0.10 -0.04 3.93 4.05 2dreA1 LYS 96 H -0.28 0.20 0.19 -0.55 8.42 7.97 2dreA1 LYS 96 HA -0.61 0.15 0.72 -0.75 4.32 3.83 2dreA1 LYS 96 HB2 -0.32 0.07 0.13 -0.04 1.87 1.70 2dreA1 LYS 96 HB3 -0.41 -0.03 0.22 -0.04 1.79 1.53 2dreA1 LYS 96 HG2 -2.73 -0.00 -0.02 -0.04 1.46 -1.33 2dreA1 LYS 96 HG3 -1.11 -0.05 -0.03 -0.04 1.46 0.22 2dreA1 LYS 96 HD2 -0.28 -0.00 0.02 -0.04 1.69 1.39 2dreA1 LYS 96 HD3 -0.29 0.02 -0.10 -0.04 1.68 1.27 2dreA1 LYS 96 HE2 -0.00 0.01 -0.14 -0.04 2.99 2.81 2dreA1 LYS 96 HE3 -0.24 -0.03 -0.07 -0.04 2.99 2.61 2dreA1 THR 97 H -0.01 -0.00 -0.19 -0.55 8.28 7.53 2dreA1 THR 97 HA 0.09 0.29 0.99 -0.75 4.39 5.00 2dreA1 THR 97 HB 0.05 0.14 0.02 -0.04 4.32 4.50 2dreA1 THR 97 HG23 0.10 0.03 -0.27 -0.04 1.22 1.04 2dreA1 TRP 98 H 0.31 0.64 0.38 -0.55 7.97 8.75 2dreA1 TRP 98 HA 0.05 0.27 0.49 -0.75 4.62 4.68 2dreA1 TRP 98 HB2 0.01 -0.07 0.11 -0.04 3.23 3.25 2dreA1 TRP 98 HB3 -0.04 0.01 -0.02 -0.04 3.23 3.14 2dreA1 TRP 98 HD1 -0.27 -0.04 -0.05 -0.04 7.22 6.82 2dreA1 TRP 98 HE1 -2.28 -0.00 -0.12 -0.04 10.20 7.75 2dreA1 TRP 98 HE3 -0.42 -0.00 -0.11 -0.04 7.59 7.02 2dreA1 TRP 98 HZ2 -0.37 0.06 -0.12 -0.04 7.44 6.97 2dreA1 TRP 98 HZ3 -0.20 -0.01 -0.11 -0.04 7.13 6.77 2dreA1 TRP 98 HH2 -0.09 0.02 -0.10 -0.04 7.19 6.98 2dreA1 THR 99 H 0.27 0.59 0.36 -0.55 8.28 8.94 2dreA1 THR 99 HA 0.31 0.18 0.52 -0.75 4.39 4.65 2dreA1 THR 99 HB 0.13 -0.02 -0.29 -0.04 4.32 4.09 2dreA1 THR 99 HG23 0.12 0.02 -0.41 -0.04 1.22 0.90 2dreA1 VAL 100 H 0.09 0.22 0.15 -0.55 8.24 8.15 2dreA1 VAL 100 HA 0.17 0.30 1.11 -0.75 4.13 4.95 2dreA1 VAL 100 HB 0.05 -0.04 0.09 -0.04 2.12 2.18 2dreA1 VAL 100 HG13 0.07 0.02 -0.25 -0.04 0.97 0.76 2dreA1 VAL 100 HG23 0.17 0.02 -0.14 -0.04 0.95 0.96 2dreA1 ASP 101 H 0.11 0.89 0.05 -0.55 8.40 8.90 2dreA1 ASP 101 HA 0.08 0.09 0.48 -0.75 4.63 4.52 2dreA1 ASP 101 HB2 0.14 0.07 -0.10 -0.04 2.71 2.78 2dreA1 ASP 101 HB3 0.14 -0.12 0.10 -0.04 2.70 2.77 2dreA1 SER 102 H 0.05 0.56 -0.20 -0.55 8.46 8.32 2dreA1 SER 102 HA 0.02 0.05 0.25 -0.75 4.49 4.06 2dreA1 SER 102 HB2 0.02 -0.03 0.03 -0.04 3.95 3.93 2dreA1 SER 102 HB3 0.01 0.01 0.04 -0.04 3.93 3.95 2dreA1 SER 103 H 0.04 0.04 -0.54 -0.55 8.46 7.45 2dreA1 SER 103 HA 0.01 0.21 0.86 -0.75 4.49 4.82 2dreA1 SER 103 HB2 0.02 0.00 0.13 -0.04 3.95 4.06 2dreA1 SER 103 HB3 0.02 -0.00 -0.01 -0.04 3.93 3.90 2dreA1 SER 104 H 0.00 0.54 -0.16 -0.55 8.46 8.29 2dreA1 SER 104 HA 0.01 0.10 0.61 -0.75 4.49 4.45 2dreA1 SER 104 HB2 0.05 -0.02 0.11 -0.04 3.95 4.04 2dreA1 SER 104 HB3 0.08 0.13 -0.13 -0.04 3.93 3.97 2dreA1 GLU 105 H -0.03 0.18 0.12 -0.55 8.60 8.32 2dreA1 GLU 105 HA -0.04 0.14 0.39 -0.75 4.29 4.03 2dreA1 GLU 105 HB2 -0.05 0.04 0.02 -0.04 2.09 2.06 2dreA1 GLU 105 HB3 -0.03 0.04 0.14 -0.04 1.99 2.09 2dreA1 GLU 105 HG2 -0.02 0.04 0.06 -0.04 2.34 2.38 2dreA1 GLU 105 HG3 -0.03 -0.12 0.17 -0.04 2.34 2.32 2dreA1 GLU 106 H -0.19 -0.12 -0.68 -0.55 8.60 7.07 2dreA1 GLU 106 HA -0.19 0.26 0.84 -0.75 4.29 4.44 2dreA1 GLU 106 HB2 -1.23 -0.08 -0.11 -0.04 2.09 0.63 2dreA1 GLU 106 HB3 -0.56 0.07 -0.00 -0.04 1.99 1.46 2dreA1 GLU 106 HG2 -0.37 0.06 -0.06 -0.04 2.34 1.92 2dreA1 GLU 106 HG3 -0.20 0.07 -0.19 -0.04 2.34 1.98 2dreA1 LYS 107 H -0.13 0.18 -0.08 -0.55 8.42 7.83 2dreA1 LYS 107 HA -0.01 0.16 0.21 -0.75 4.32 3.92 2dreA1 LYS 107 HB2 -0.04 0.29 -0.18 -0.04 1.87 1.89 2dreA1 LYS 107 HB3 0.01 -0.12 0.20 -0.04 1.79 1.84 2dreA1 LYS 107 HG2 -0.02 0.01 -0.16 -0.04 1.46 1.25 2dreA1 LYS 107 HG3 0.00 -0.05 -0.07 -0.04 1.46 1.30 2dreA1 LYS 107 HD2 0.00 -0.07 -0.07 -0.04 1.69 1.52 2dreA1 LYS 107 HD3 -0.04 0.06 0.11 -0.04 1.68 1.77 2dreA1 LYS 107 HE2 -0.01 -0.09 0.00 -0.04 2.99 2.85 2dreA1 LYS 107 HE3 -0.01 0.27 0.11 -0.04 2.99 3.33 2dreA1 TYR 108 H -0.10 -0.06 -0.14 -0.55 8.29 7.44 2dreA1 TYR 108 HA -0.01 0.23 0.43 -0.75 4.56 4.45 2dreA1 TYR 108 HB2 0.01 -0.11 -0.05 -0.04 3.06 2.87 2dreA1 TYR 108 HB3 -0.02 0.16 -0.05 -0.04 2.98 3.03 2dreA1 TYR 108 HD2 -0.01 0.11 -0.06 -0.04 7.15 7.15 2dreA1 TYR 108 HE2 -0.01 0.02 -0.08 -0.04 6.85 6.73 2dreA1 ILE 109 H 0.09 0.55 0.25 -0.55 8.25 8.59 2dreA1 ILE 109 HA 0.12 0.21 0.85 -0.75 4.18 4.60 2dreA1 ILE 109 HB -0.18 -0.06 0.12 -0.04 1.89 1.72 2dreA1 ILE 109 HG12 0.03 0.00 -0.41 -0.04 1.49 1.07 2dreA1 ILE 109 HG13 -0.03 -0.03 -0.16 -0.04 1.21 0.95 2dreA1 ILE 109 HG23 -0.07 0.02 -0.08 -0.04 0.93 0.76 2dreA1 ILE 109 HD13 0.23 0.01 -0.22 -0.04 0.88 0.86 2dreA1 ILE 110 H 0.09 0.53 0.19 -0.55 8.25 8.51 2dreA1 ILE 110 HA -0.03 0.31 1.02 -0.75 4.18 4.73 2dreA1 ILE 110 HB 0.07 -0.06 -0.05 -0.04 1.89 1.81 2dreA1 ILE 110 HG12 0.10 -0.08 -0.36 -0.04 1.49 1.11 2dreA1 ILE 110 HG13 0.10 0.08 -0.43 -0.04 1.21 0.92 2dreA1 ILE 110 HG23 0.06 -0.03 -0.48 -0.04 0.93 0.44 2dreA1 ILE 110 HD13 0.09 -0.01 -0.20 -0.04 0.88 0.72 2dreA1 THR 111 H 0.12 0.25 0.19 -0.55 8.28 8.29 2dreA1 THR 111 HA 0.21 0.22 0.43 -0.75 4.39 4.49 2dreA1 THR 111 HB 0.44 0.11 0.14 -0.04 4.32 4.97 2dreA1 THR 111 HG23 0.55 0.06 -0.09 -0.04 1.22 1.70 2dreA1 GLY 112 H 0.15 0.18 -0.03 -0.55 8.43 8.17 2dreA1 GLY 112 HA2 0.10 -0.20 0.36 -0.51 4.01 3.76 2dreA1 GLY 112 HA3 0.12 0.09 0.58 -0.51 4.01 4.30 2dreA1 GLY 113 H 0.11 0.59 -0.11 -0.55 8.43 8.49 2dreA1 GLY 113 HA2 0.05 0.09 0.49 -0.51 4.01 4.13 2dreA1 GLY 113 HA3 0.08 0.12 0.03 -0.51 4.01 3.73 2dreA1 ASP 114 H -0.01 0.12 0.10 -0.55 8.40 8.06 2dreA1 ASP 114 HA 0.00 0.21 0.74 -0.75 4.63 4.83 2dreA1 ASP 114 HB2 -0.01 0.08 0.10 -0.04 2.71 2.83 2dreA1 ASP 114 HB3 -0.05 -0.11 0.20 -0.04 2.70 2.70 2dreA1 PRO 115 HA 0.08 0.17 0.33 -0.51 4.44 4.52 2dreA1 PRO 115 HB2 0.04 0.03 0.01 -0.04 2.28 2.32 2dreA1 PRO 115 HB3 0.02 0.02 0.04 -0.04 2.02 2.06 2dreA1 PRO 115 HG2 0.02 0.03 -0.05 -0.04 2.03 1.99 2dreA1 PRO 115 HG3 0.00 0.05 0.02 -0.04 2.03 2.06 2dreA1 PRO 115 HD2 0.01 0.05 0.24 -0.04 3.68 3.94 2dreA1 PRO 115 HD3 0.01 0.22 0.19 -0.04 3.65 4.02 2dreA1 LYS 116 H 0.01 -0.06 -0.76 -0.55 8.42 7.06 2dreA1 LYS 116 HA 0.20 0.25 0.79 -0.75 4.32 4.80 2dreA1 LYS 116 HB2 0.02 -0.04 -0.05 -0.04 1.87 1.75 2dreA1 LYS 116 HB3 0.05 0.02 0.09 -0.04 1.79 1.91 2dreA1 LYS 116 HG2 0.06 0.06 -0.08 -0.04 1.46 1.46 2dreA1 LYS 116 HG3 0.05 -0.05 -0.50 -0.04 1.46 0.93 2dreA1 LYS 116 HD2 0.02 -0.03 -0.08 -0.04 1.69 1.55 2dreA1 LYS 116 HD3 0.02 0.01 -0.05 -0.04 1.68 1.62 2dreA1 LYS 116 HE2 0.02 0.03 -0.06 -0.04 2.99 2.93 2dreA1 LYS 116 HE3 0.02 -0.01 -0.10 -0.04 2.99 2.85 2dreA1 SER 117 H -0.14 0.50 -0.03 -0.55 8.46 8.24 2dreA1 SER 117 HA -0.19 0.20 0.86 -0.75 4.49 4.61 2dreA1 SER 117 HB2 -0.09 0.03 0.06 -0.04 3.95 3.91 2dreA1 SER 117 HB3 -0.15 0.04 0.19 -0.04 3.93 3.97 2dreA1 GLY 118 H -0.31 0.19 0.14 -0.55 8.43 7.90 2dreA1 GLY 118 HA2 -1.22 0.10 0.28 -0.51 4.01 2.66 2dreA1 GLY 118 HA3 -0.27 0.07 0.32 -0.51 4.01 3.62 2dreA1 GLU 119 H -0.27 -0.05 -0.48 -0.55 8.60 7.26 2dreA1 GLU 119 HA -0.14 0.09 0.39 -0.75 4.29 3.87 2dreA1 GLU 119 HB2 -0.06 0.01 0.07 -0.04 2.09 2.07 2dreA1 GLU 119 HB3 -0.09 -0.02 0.09 -0.04 1.99 1.93 2dreA1 GLU 119 HG2 -0.15 -0.11 0.01 -0.04 2.34 2.05 2dreA1 GLU 119 HG3 -0.09 0.14 -0.12 -0.04 2.34 2.23 2dreA1 SER 120 H -0.33 0.43 -0.25 -0.55 8.46 7.76 2dreA1 SER 120 HA -0.01 0.18 0.87 -0.75 4.49 4.77 2dreA1 SER 120 HB2 -0.02 0.12 0.01 -0.04 3.95 4.01 2dreA1 SER 120 HB3 0.13 0.08 0.08 -0.04 3.93 4.17 2dreA1 PHE 121 H -0.19 0.36 -0.38 -0.55 8.34 7.58 2dreA1 PHE 121 HA -0.01 0.34 0.97 -0.75 4.62 5.16 2dreA1 PHE 121 HB2 -0.08 0.11 0.14 -0.04 3.15 3.27 2dreA1 PHE 121 HB3 -0.03 -0.08 -0.01 -0.04 3.06 2.90 2dreA1 PHE 121 HD2 -0.02 0.11 -0.26 -0.04 7.28 7.07 2dreA1 PHE 121 HE2 -0.02 0.07 -0.22 -0.04 7.38 7.17 2dreA1 PHE 121 HZ -0.01 0.04 -0.31 -0.04 7.32 6.99 2dreA1 PHE 122 H 0.27 0.71 0.44 -0.55 8.34 9.20 2dreA1 PHE 122 HA 0.15 0.21 0.93 -0.75 4.62 5.16 2dreA1 PHE 122 HB2 0.07 -0.02 -0.07 -0.04 3.15 3.09 2dreA1 PHE 122 HB3 0.11 -0.06 0.03 -0.04 3.06 3.09 2dreA1 PHE 122 HD2 0.12 0.01 -0.26 -0.04 7.28 7.10 2dreA1 PHE 122 HE2 0.17 0.04 -0.32 -0.04 7.38 7.23 2dreA1 PHE 122 HZ 0.16 -0.03 -0.33 -0.04 7.32 7.08 2dreA1 ARG 123 H 0.30 0.64 0.37 -0.55 8.46 9.22 2dreA1 ARG 123 HA 0.10 0.29 0.87 -0.75 4.34 4.85 2dreA1 ARG 123 HB2 0.33 0.02 -0.01 -0.04 1.90 2.20 2dreA1 ARG 123 HB3 0.17 -0.06 -0.11 -0.04 1.80 1.76 2dreA1 ARG 123 HG2 0.04 -0.03 -0.61 -0.04 1.67 1.03 2dreA1 ARG 123 HG3 0.13 -0.01 -0.58 -0.04 1.67 1.17 2dreA1 ARG 123 HD2 0.22 -0.03 -0.20 -0.04 3.22 3.17 2dreA1 ARG 123 HD3 0.02 0.04 -0.23 -0.04 3.22 3.01 2dreA1 ILE 124 H 0.04 0.24 0.17 -0.55 8.25 8.14 2dreA1 ILE 124 HA 0.14 0.30 0.89 -0.75 4.18 4.76 2dreA1 ILE 124 HB -0.11 -0.02 0.07 -0.04 1.89 1.79 2dreA1 ILE 124 HG12 0.09 0.03 -0.17 -0.04 1.49 1.40 2dreA1 ILE 124 HG13 -0.01 -0.03 -0.14 -0.04 1.21 0.99 2dreA1 ILE 124 HG23 -0.09 0.00 -0.21 -0.04 0.93 0.59 2dreA1 ILE 124 HD13 -0.33 0.01 -0.16 -0.04 0.88 0.35 2dreA1 GLU 125 H 0.21 0.66 0.33 -0.55 8.60 9.26 2dreA1 GLU 125 HA 0.17 0.08 0.94 -0.75 4.29 4.73 2dreA1 GLU 125 HB2 0.16 0.02 -0.00 -0.04 2.09 2.23 2dreA1 GLU 125 HB3 0.14 0.11 0.01 -0.04 1.99 2.20 2dreA1 GLU 125 HG2 0.12 0.03 -0.04 -0.04 2.34 2.40 2dreA1 GLU 125 HG3 0.15 -0.12 -0.43 -0.04 2.34 1.90 2dreA1 LYS 126 H 0.18 0.07 0.13 -0.55 8.42 8.25 2dreA1 LYS 126 HA -0.03 0.15 0.48 -0.75 4.32 4.16 2dreA1 LYS 126 HB2 0.04 -0.06 0.04 -0.04 1.87 1.85 2dreA1 LYS 126 HB3 -0.04 0.17 0.00 -0.04 1.79 1.88 2dreA1 LYS 126 HG2 0.11 0.02 0.05 -0.04 1.46 1.59 2dreA1 LYS 126 HG3 0.12 -0.08 0.07 -0.04 1.46 1.53 2dreA1 LYS 126 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 2dreA1 LYS 126 HD3 -0.01 0.08 0.01 -0.04 1.68 1.71 2dreA1 LYS 126 HE2 0.03 0.01 0.00 -0.04 2.99 2.99 2dreA1 LYS 126 HE3 0.08 -0.02 -0.01 -0.04 2.99 3.00 2dreA1 TYR 127 H -0.05 0.75 0.28 -0.55 8.29 8.73 2dreA1 TYR 127 HA -0.00 0.09 0.84 -0.75 4.56 4.73 2dreA1 TYR 127 HB2 0.01 -0.04 -0.47 -0.04 3.06 2.53 2dreA1 TYR 127 HB3 -0.07 0.01 -0.34 -0.04 2.98 2.54 2dreA1 TYR 127 HD2 -0.02 -0.02 -0.26 -0.04 7.15 6.81 2dreA1 TYR 127 HE2 -0.02 -0.07 -0.03 -0.04 6.85 6.69 2dreA1 GLY 128 H -0.63 0.08 0.04 -0.55 8.43 7.38 2dreA1 GLY 128 HA2 -0.27 0.01 0.28 -0.51 4.01 3.52 2dreA1 GLY 128 HA3 -0.29 -0.08 0.32 -0.51 4.01 3.44 2dreA1 ASN 129 H -0.05 -0.01 0.15 -0.55 8.53 8.08 2dreA1 ASN 129 HA -0.04 0.16 0.68 -0.75 4.76 4.81 2dreA1 ASN 129 HB2 -0.01 -0.05 0.10 -0.04 2.88 2.88 2dreA1 ASN 129 HB3 -0.02 0.01 0.03 -0.04 2.79 2.77 2dreA1 ASN 129 HD21 -0.03 0.01 0.03 -0.04 7.03 7.00 2dreA1 ASN 129 HD22 -0.01 0.01 0.05 -0.04 7.74 7.75 2dreA1 GLY 130 H 0.01 -0.05 0.08 -0.55 8.43 7.92 2dreA1 GLY 130 HA2 -0.01 -0.08 0.35 -0.51 4.01 3.77 2dreA1 GLY 130 HA3 0.00 0.03 0.27 -0.51 4.01 3.80 2dreA1 LYS 131 H -0.01 -0.00 0.16 -0.55 8.42 8.01 2dreA1 LYS 131 HA -0.05 0.10 0.52 -0.75 4.32 4.13 2dreA1 LYS 131 HB2 0.00 -0.01 0.09 -0.04 1.87 1.91 2dreA1 LYS 131 HB3 -0.01 0.00 0.14 -0.04 1.79 1.89 2dreA1 LYS 131 HG2 0.00 -0.07 0.09 -0.04 1.46 1.44 2dreA1 LYS 131 HG3 0.01 0.07 -0.17 -0.04 1.46 1.33 2dreA1 LYS 131 HD2 0.02 0.01 -0.02 -0.04 1.69 1.66 2dreA1 LYS 131 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 2dreA1 LYS 131 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 2dreA1 LYS 131 HE3 0.03 0.07 -0.07 -0.04 2.99 2.97 2dreA1 ASN 132 H -0.05 0.10 0.17 -0.55 8.53 8.19 2dreA1 ASN 132 HA 0.09 -0.03 0.29 -0.75 4.76 4.35 2dreA1 ASN 132 HB2 0.06 0.16 -0.14 -0.04 2.88 2.93 2dreA1 ASN 132 HB3 0.18 0.01 -0.05 -0.04 2.79 2.89 2dreA1 ASN 132 HD21 0.05 -0.03 -0.12 -0.04 7.03 6.89 2dreA1 ASN 132 HD22 0.06 0.08 -0.18 -0.04 7.74 7.66 2dreA1 THR 133 H -0.39 0.22 -0.20 -0.55 8.28 7.35 2dreA1 THR 133 HA -0.07 0.25 0.95 -0.75 4.39 4.77 2dreA1 THR 133 HB -0.05 0.26 0.00 -0.04 4.32 4.48 2dreA1 THR 133 HG23 -0.02 -0.05 -0.12 -0.04 1.22 0.99 2dreA1 TYR 134 H 0.10 0.78 0.34 -0.55 8.29 8.96 2dreA1 TYR 134 HA 0.16 0.15 1.00 -0.75 4.56 5.12 2dreA1 TYR 134 HB2 0.21 -0.03 -0.13 -0.04 3.06 3.08 2dreA1 TYR 134 HB3 0.16 0.01 0.04 -0.04 2.98 3.15 2dreA1 TYR 134 HD2 0.17 0.03 -0.45 -0.04 7.15 6.86 2dreA1 TYR 134 HE2 0.09 0.13 -0.12 -0.04 6.85 6.91 2dreA1 LYS 135 H 0.31 0.57 0.31 -0.55 8.42 9.06 2dreA1 LYS 135 HA 0.12 0.21 0.70 -0.75 4.32 4.60 2dreA1 LYS 135 HB2 0.18 0.02 0.06 -0.04 1.87 2.09 2dreA1 LYS 135 HB3 0.29 0.00 -0.20 -0.04 1.79 1.84 2dreA1 LYS 135 HG2 0.24 0.19 -0.14 -0.04 1.46 1.71 2dreA1 LYS 135 HG3 0.18 -0.06 -0.26 -0.04 1.46 1.28 2dreA1 LYS 135 HD2 0.18 -0.03 -0.07 -0.04 1.69 1.72 2dreA1 LYS 135 HD3 0.33 -0.05 -0.07 -0.04 1.68 1.84 2dreA1 LYS 135 HE2 0.12 0.22 -0.07 -0.04 2.99 3.21 2dreA1 LYS 135 HE3 0.12 -0.05 -0.10 -0.04 2.99 2.91 2dreA1 LEU 136 H 0.14 0.23 0.24 -0.55 8.37 8.43 2dreA1 LEU 136 HA 0.16 0.27 0.93 -0.75 4.35 4.96 2dreA1 LEU 136 HB2 0.08 -0.02 0.12 -0.04 1.64 1.78 2dreA1 LEU 136 HB3 0.06 0.02 -0.01 -0.04 1.64 1.67 2dreA1 LEU 136 HG 0.10 -0.01 -0.14 -0.04 1.64 1.54 2dreA1 LEU 136 HD13 -0.05 0.01 -0.11 -0.04 0.93 0.75 2dreA1 LEU 136 HD23 0.09 0.01 -0.19 -0.04 0.89 0.76 2dreA1 VAL 137 H 0.23 0.49 0.38 -0.55 8.24 8.80 2dreA1 VAL 137 HA 0.10 0.14 0.96 -0.75 4.13 4.58 2dreA1 VAL 137 HB 0.12 -0.05 -0.05 -0.04 2.12 2.09 2dreA1 VAL 137 HG13 -0.23 -0.01 -0.37 -0.04 0.97 0.32 2dreA1 VAL 137 HG23 0.11 0.02 -0.34 -0.04 0.95 0.71 2dreA1 ARG 138 H -0.02 0.98 0.38 -0.55 8.46 9.25 2dreA1 ARG 138 HA 0.06 0.18 1.03 -0.75 4.34 4.86 2dreA1 ARG 138 HB2 0.13 -0.03 -0.10 -0.04 1.90 1.86 2dreA1 ARG 138 HB3 0.02 -0.02 0.03 -0.04 1.80 1.79 2dreA1 ARG 138 HG2 -0.08 -0.08 -0.06 -0.04 1.67 1.41 2dreA1 ARG 138 HG3 -0.46 0.34 0.14 -0.04 1.67 1.65 2dreA1 ARG 138 HD2 -0.25 -0.02 -0.06 -0.04 3.22 2.85 2dreA1 ARG 138 HD3 -0.04 -0.08 -0.10 -0.04 3.22 2.97 2dreA1 TYR 139 H 0.19 0.28 0.09 -0.55 8.29 8.29 2dreA1 TYR 139 HA 0.02 0.20 0.96 -0.75 4.56 4.99 2dreA1 TYR 139 HB2 0.02 0.06 0.08 -0.04 3.06 3.17 2dreA1 TYR 139 HB3 0.02 -0.11 -0.12 -0.04 2.98 2.73 2dreA1 TYR 139 HD2 0.03 0.01 -0.28 -0.04 7.15 6.88 2dreA1 TYR 139 HE2 0.04 -0.00 -0.11 -0.04 6.85 6.74 2dreA1 ASP 140 H 0.03 0.32 0.12 -0.55 8.40 8.33 2dreA1 ASP 140 HA 0.02 0.08 0.39 -0.75 4.63 4.36 2dreA1 ASP 140 HB2 0.02 0.03 -0.01 -0.04 2.71 2.71 2dreA1 ASP 140 HB3 0.01 0.00 0.09 -0.04 2.70 2.76 2dreA1 ASN 141 H 0.12 -0.09 -0.77 -0.55 8.53 7.25 2dreA1 ASN 141 HA 0.10 -0.14 0.17 -0.75 4.76 4.14 2dreA1 ASN 141 HB2 0.03 0.16 0.42 -0.04 2.88 3.45 2dreA1 ASN 141 HB3 0.03 -0.03 -0.04 -0.04 2.79 2.72 2dreA1 ASN 141 HD21 0.02 -0.05 -0.06 -0.04 7.03 6.90 2dreA1 ASN 141 HD22 0.02 0.01 -0.01 -0.04 7.74 7.72 2dreA1 GLY 142 H 0.11 0.19 -0.15 -0.55 8.43 8.04 2dreA1 GLY 142 HA2 0.05 0.07 0.31 -0.51 4.01 3.93 2dreA1 GLY 142 HA3 0.05 0.08 0.46 -0.51 4.01 4.09 2dreA1 GLU 143 H 0.08 0.17 0.02 -0.55 8.60 8.32 2dreA1 GLU 143 HA 0.15 0.13 0.60 -0.75 4.29 4.41 2dreA1 GLU 143 HB2 0.04 -0.01 0.05 -0.04 2.09 2.13 2dreA1 GLU 143 HB3 0.04 0.10 -0.03 -0.04 1.99 2.06 2dreA1 GLU 143 HG2 0.05 0.04 -0.03 -0.04 2.34 2.37 2dreA1 GLU 143 HG3 0.05 -0.07 -0.02 -0.04 2.34 2.25 2dreA1 GLY 144 H 0.06 0.16 0.15 -0.55 8.43 8.25 2dreA1 GLY 144 HA2 -0.49 0.14 0.76 -0.51 4.01 3.92 2dreA1 GLY 144 HA3 -1.03 0.00 0.21 -0.51 4.01 2.68 2dreA1 LYS 145 H -0.22 0.69 0.43 -0.55 8.42 8.78 2dreA1 LYS 145 HA -0.05 0.14 0.94 -0.75 4.32 4.60 2dreA1 LYS 145 HB2 -0.02 -0.09 0.09 -0.04 1.87 1.82 2dreA1 LYS 145 HB3 -0.00 0.38 0.14 -0.04 1.79 2.27 2dreA1 LYS 145 HG2 -0.02 0.06 -0.06 -0.04 1.46 1.40 2dreA1 LYS 145 HG3 -0.05 -0.12 -0.11 -0.04 1.46 1.14 2dreA1 LYS 145 HD2 -0.01 -0.09 -0.01 -0.04 1.69 1.54 2dreA1 LYS 145 HD3 -0.00 0.10 -0.06 -0.04 1.68 1.67 2dreA1 LYS 145 HE2 -0.00 0.05 -0.02 -0.04 2.99 2.98 2dreA1 LYS 145 HE3 -0.00 -0.04 -0.05 -0.04 2.99 2.86 2dreA1 SER 146 H 0.01 0.17 0.18 -0.55 8.46 8.27 2dreA1 SER 146 HA 0.06 0.12 0.94 -0.75 4.49 4.85 2dreA1 SER 146 HB2 0.11 0.08 0.12 -0.04 3.95 4.21 2dreA1 SER 146 HB3 0.06 -0.02 0.04 -0.04 3.93 3.97 2dreA1 VAL 147 H 0.12 0.73 0.37 -0.55 8.24 8.91 2dreA1 VAL 147 HA 0.09 0.12 0.82 -0.75 4.13 4.41 2dreA1 VAL 147 HB 0.10 -0.09 0.25 -0.04 2.12 2.34 2dreA1 VAL 147 HG13 0.02 0.02 -0.09 -0.04 0.97 0.88 2dreA1 VAL 147 HG23 0.12 -0.01 -0.16 -0.04 0.95 0.85 2dreA1 GLY 148 H 0.06 0.77 0.41 -0.55 8.43 9.12 2dreA1 GLY 148 HA2 0.16 0.04 0.94 -0.51 4.01 4.64 2dreA1 GLY 148 HA3 0.08 0.08 0.40 -0.51 4.01 4.06 2dreA1 SER 149 H 0.09 0.30 0.22 -0.55 8.46 8.52 2dreA1 SER 149 HA -0.04 0.26 0.90 -0.75 4.49 4.86 2dreA1 SER 149 HB2 -0.09 -0.03 -0.07 -0.04 3.95 3.72 2dreA1 SER 149 HB3 -0.22 0.02 -0.31 -0.04 3.93 3.38 2dreA1 THR 150 H 0.02 0.54 0.36 -0.55 8.28 8.65 2dreA1 THR 150 HA 0.03 0.13 0.75 -0.75 4.39 4.55 2dreA1 THR 150 HB -0.00 0.03 -0.16 -0.04 4.32 4.15 2dreA1 THR 150 HG23 0.09 0.04 -0.19 -0.04 1.22 1.12 2dreA1 LYS 151 H 0.03 0.12 0.16 -0.55 8.42 8.17 2dreA1 LYS 151 HA 0.03 0.09 0.56 -0.75 4.32 4.25 2dreA1 LYS 151 HB2 0.02 -0.06 0.15 -0.04 1.87 1.94 2dreA1 LYS 151 HB3 0.01 0.07 -0.05 -0.04 1.79 1.78 2dreA1 LYS 151 HG2 0.03 -0.03 -0.04 -0.04 1.46 1.37 2dreA1 LYS 151 HG3 0.02 -0.01 -0.02 -0.04 1.46 1.41 2dreA1 LYS 151 HD2 0.03 -0.04 -0.31 -0.04 1.69 1.34 2dreA1 LYS 151 HD3 0.03 -0.01 -0.08 -0.04 1.68 1.58 2dreA1 LYS 151 HE2 0.00 -0.07 -0.07 -0.04 2.99 2.81 2dreA1 LYS 151 HE3 0.01 0.21 0.03 -0.04 2.99 3.20 2dreA1 SER 152 H 0.03 0.68 0.30 -0.55 8.46 8.92 2dreA1 SER 152 HA 0.02 0.14 0.85 -0.75 4.49 4.76 2dreA1 SER 152 HB2 -0.06 0.02 0.30 -0.04 3.95 4.17 2dreA1 SER 152 HB3 0.04 -0.01 -0.05 -0.04 3.93 3.87 2dreA1 LEU 153 H -0.10 0.55 0.23 -0.55 8.37 8.50 2dreA1 LEU 153 HA -0.22 0.01 0.33 -0.75 4.35 3.71 2dreA1 LEU 153 HB2 -0.24 0.01 -0.09 -0.04 1.64 1.28 2dreA1 LEU 153 HB3 -0.38 0.03 -0.01 -0.04 1.64 1.24 2dreA1 LEU 153 HG -1.38 0.02 -0.22 -0.04 1.64 0.01 2dreA1 LEU 153 HD13 -0.42 -0.00 0.00 -0.04 0.93 0.47 2dreA1 LEU 153 HD23 -0.33 -0.03 -0.20 -0.04 0.89 0.29 2dreA1 TRP 154 H 0.05 0.11 -0.12 -0.55 7.97 7.47 2dreA1 TRP 154 HA -0.03 0.15 0.71 -0.75 4.62 4.70 2dreA1 TRP 154 HB2 -0.06 0.02 -0.06 -0.04 3.23 3.09 2dreA1 TRP 154 HB3 -0.04 -0.02 0.02 -0.04 3.23 3.14 2dreA1 TRP 154 HD1 -0.08 0.21 -0.01 -0.04 7.22 7.31 2dreA1 TRP 154 HE1 -0.06 -0.05 0.00 -0.04 10.20 10.04 2dreA1 TRP 154 HE3 -0.03 0.03 0.04 -0.04 7.59 7.59 2dreA1 TRP 154 HZ2 -0.04 -0.02 -0.02 -0.04 7.44 7.32 2dreA1 TRP 154 HZ3 -0.03 -0.01 -0.00 -0.04 7.13 7.05 2dreA1 TRP 154 HH2 -0.03 -0.01 -0.02 -0.04 7.19 7.09 2dreA1 GLY 155 H 0.09 0.13 -0.23 -0.55 8.43 7.87 2dreA1 GLY 155 HA2 0.06 0.04 0.26 -0.51 4.01 3.86 2dreA1 GLY 155 HA3 0.08 0.22 0.52 -0.51 4.01 4.32 2dreA1 PRO 156 HA 0.02 0.23 0.60 -0.51 4.44 4.78 2dreA1 PRO 156 HB2 0.01 0.00 0.03 -0.04 2.28 2.28 2dreA1 PRO 156 HB3 0.06 0.02 -0.01 -0.04 2.02 2.04 2dreA1 PRO 156 HG2 0.10 0.08 0.04 -0.04 2.03 2.20 2dreA1 PRO 156 HG3 0.06 0.00 0.00 -0.04 2.03 2.06 2dreA1 PRO 156 HD2 0.05 0.18 0.22 -0.04 3.68 4.08 2dreA1 PRO 156 HD3 0.05 0.11 0.21 -0.04 3.65 3.98 2dreA1 ALA 157 H 0.01 0.72 0.44 -0.55 8.40 9.03 2dreA1 ALA 157 HA -0.10 0.35 1.07 -0.75 4.34 4.91 2dreA1 ALA 157 HB3 0.01 -0.04 0.02 -0.04 1.41 1.37 2dreA1 LEU 158 H -0.19 0.46 0.32 -0.55 8.37 8.41 2dreA1 LEU 158 HA -0.20 0.29 0.68 -0.75 4.35 4.37 2dreA1 LEU 158 HB2 -0.21 -0.11 0.18 -0.04 1.64 1.46 2dreA1 LEU 158 HB3 -0.13 0.03 0.06 -0.04 1.64 1.56 2dreA1 LEU 158 HG -0.33 0.03 0.00 -0.04 1.64 1.30 2dreA1 LEU 158 HD13 -0.18 -0.01 -0.07 -0.04 0.93 0.63 2dreA1 LEU 158 HD23 -0.66 0.01 -0.11 -0.04 0.89 0.08 2dreA1 VAL 159 H -0.02 0.72 0.24 -0.55 8.24 8.63 2dreA1 VAL 159 HA 0.04 0.09 0.66 -0.75 4.13 4.16 2dreA1 VAL 159 HB -0.08 0.40 -0.09 -0.04 2.12 2.31 2dreA1 VAL 159 HG13 -0.03 -0.02 -0.33 -0.04 0.97 0.54 2dreA1 VAL 159 HG23 -0.01 -0.05 -0.43 -0.04 0.95 0.42 2dreA1 LEU 160 H 0.02 0.59 0.16 -0.55 8.37 8.60 2dreA1 LEU 160 HA 0.08 0.06 0.61 -0.75 4.35 4.35 2dreA1 LEU 160 HB2 0.10 -0.01 0.02 -0.04 1.64 1.71 2dreA1 LEU 160 HB3 0.04 -0.02 0.09 -0.04 1.64 1.70 2dreA1 LEU 160 HG 0.03 0.12 -0.29 -0.04 1.64 1.46 2dreA1 LEU 160 HD13 0.11 0.01 -0.18 -0.04 0.93 0.83 2dreA1 LEU 160 HD23 0.03 -0.03 -0.09 -0.04 0.89 0.76 2dreA1 ASN 161 H 0.05 0.73 0.30 -0.55 8.53 9.06 2dreA1 ASN 161 HA 0.01 -0.01 0.45 -0.75 4.76 4.46 2dreA1 ASN 161 HB2 0.04 -0.01 0.10 -0.04 2.88 2.97 2dreA1 ASN 161 HB3 0.03 -0.02 -0.10 -0.04 2.79 2.67 2dreA1 ASN 161 HD21 0.09 0.11 -0.23 -0.04 7.03 6.95 2dreA1 ASN 161 HD22 0.07 -0.11 -0.38 -0.04 7.74 7.28 2dreA1 ASP 162 H -0.00 0.14 0.12 -0.55 8.40 8.11 2dreA1 ASP 162 HA 0.00 0.16 0.49 -0.75 4.63 4.53 2dreA1 ASP 162 HB2 -0.01 0.11 -0.01 -0.04 2.71 2.75 2dreA1 ASP 162 HB3 -0.01 -0.00 0.09 -0.04 2.70 2.74 2dreA1 ASN 169 HA 0.09 -0.10 0.21 -0.75 4.76 4.21 2dreA1 ASN 169 HB2 0.12 0.02 0.02 -0.04 2.88 2.99 2dreA1 ASN 169 HB3 0.22 -0.02 0.10 -0.04 2.79 3.05 2dreA1 ASN 169 HD21 0.04 -0.03 0.03 -0.04 7.03 7.03 2dreA1 ASN 169 HD22 0.08 0.02 0.03 -0.04 7.74 7.83 2dreA1 ALA 170 H 0.23 -0.00 0.08 -0.55 8.40 8.16 2dreA1 ALA 170 HA 0.13 0.10 0.40 -0.75 4.34 4.22 2dreA1 ALA 170 HB3 0.21 -0.01 0.05 -0.04 1.41 1.63 2dreA1 PHE 171 H 0.20 0.64 0.41 -0.55 8.34 9.04 2dreA1 PHE 171 HA -0.07 0.12 0.63 -0.75 4.62 4.54 2dreA1 PHE 171 HB2 -0.01 -0.11 -0.07 -0.04 3.15 2.92 2dreA1 PHE 171 HB3 -0.01 0.00 0.11 -0.04 3.06 3.12 2dreA1 PHE 171 HD2 -0.02 -0.05 -0.18 -0.04 7.28 6.98 2dreA1 PHE 171 HE2 -0.02 -0.03 -0.14 -0.04 7.38 7.16 2dreA1 PHE 171 HZ -0.02 0.04 -0.07 -0.04 7.32 7.23 2dreA1 PRO 172 HA -0.47 0.32 0.64 -0.51 4.44 4.42 2dreA1 PRO 172 HB2 -0.52 -0.03 0.01 -0.04 2.28 1.70 2dreA1 PRO 172 HB3 -1.84 -0.00 0.04 -0.04 2.02 0.17 2dreA1 PRO 172 HG2 -0.54 -0.11 0.17 -0.04 2.03 1.52 2dreA1 PRO 172 HG3 -0.47 0.00 0.08 -0.04 2.03 1.60 2dreA1 PRO 172 HD2 -0.49 0.04 0.31 -0.04 3.68 3.50 2dreA1 PRO 172 HD3 -0.58 0.32 0.17 -0.04 3.65 3.52 2dreA1 ILE 173 H -0.12 0.68 0.39 -0.55 8.25 8.65 2dreA1 ILE 173 HA -0.12 0.22 1.02 -0.75 4.18 4.55 2dreA1 ILE 173 HB -0.19 0.02 -0.02 -0.04 1.89 1.66 2dreA1 ILE 173 HG12 0.03 0.08 -0.19 -0.04 1.49 1.36 2dreA1 ILE 173 HG13 -0.12 -0.07 -0.38 -0.04 1.21 0.60 2dreA1 ILE 173 HG23 0.20 0.04 -0.30 -0.04 0.93 0.83 2dreA1 ILE 173 HD13 -0.11 -0.02 -0.23 -0.04 0.88 0.47 2dreA1 LYS 174 H -0.15 0.66 0.29 -0.55 8.42 8.67 2dreA1 LYS 174 HA 0.07 0.17 0.80 -0.75 4.32 4.60 2dreA1 LYS 174 HB2 0.08 -0.03 0.07 -0.04 1.87 1.95 2dreA1 LYS 174 HB3 0.01 0.07 -0.05 -0.04 1.79 1.78 2dreA1 LYS 174 HG2 -0.04 0.13 -0.33 -0.04 1.46 1.19 2dreA1 LYS 174 HG3 0.01 -0.13 -0.19 -0.04 1.46 1.10 2dreA1 LYS 174 HD2 0.04 -0.10 -0.08 -0.04 1.69 1.52 2dreA1 LYS 174 HD3 0.00 0.07 -0.05 -0.04 1.68 1.66 2dreA1 LYS 174 HE2 -0.01 0.35 -0.16 -0.04 2.99 3.13 2dreA1 LYS 174 HE3 0.03 -0.12 -0.15 -0.04 2.99 2.71 2dreA1 PHE 175 H 0.29 0.26 0.18 -0.55 8.34 8.52 2dreA1 PHE 175 HA 0.09 0.40 1.12 -0.75 4.62 5.47 2dreA1 PHE 175 HB2 -0.17 -0.02 0.05 -0.04 3.15 2.97 2dreA1 PHE 175 HB3 -0.26 0.00 -0.09 -0.04 3.06 2.67 2dreA1 PHE 175 HD2 -0.11 0.07 -0.15 -0.04 7.28 7.06 2dreA1 PHE 175 HE2 -0.22 -0.01 -0.22 -0.04 7.38 6.90 2dreA1 PHE 175 HZ -0.14 -0.02 -0.22 -0.04 7.32 6.89 2dreA1 ARG 176 H 0.30 0.74 0.30 -0.55 8.46 9.25 2dreA1 ARG 176 HA 0.25 -0.02 1.10 -0.75 4.34 4.91 2dreA1 ARG 176 HB2 0.20 0.05 -0.03 -0.04 1.90 2.08 2dreA1 ARG 176 HB3 0.41 0.01 0.15 -0.04 1.80 2.32 2dreA1 ARG 176 HG2 0.28 0.15 -0.18 -0.04 1.67 1.88 2dreA1 ARG 176 HG3 0.18 -0.07 0.05 -0.04 1.67 1.79 2dreA1 ARG 176 HD2 0.24 0.01 -0.03 -0.04 3.22 3.40 2dreA1 ARG 176 HD3 0.16 -0.02 -0.01 -0.04 3.22 3.30 2dreA1 GLU 177 H 0.24 0.05 0.15 -0.55 8.60 8.49 2dreA1 GLU 177 HA -0.19 0.18 0.54 -0.75 4.29 4.07 2dreA1 GLU 177 HB2 0.17 -0.05 0.11 -0.04 2.09 2.28 2dreA1 GLU 177 HB3 0.05 -0.06 0.06 -0.04 1.99 2.00 2dreA1 GLU 177 HG2 -0.13 0.14 -0.23 -0.04 2.34 2.08 2dreA1 GLU 177 HG3 -0.37 0.07 0.06 -0.04 2.34 2.06 2dreA1 VAL 178 H -0.35 0.55 0.26 -0.55 8.24 8.14 2dreA1 VAL 178 HA -0.20 0.02 0.53 -0.75 4.13 3.73 2dreA1 VAL 178 HB -0.29 0.02 0.16 -0.04 2.12 1.96 2dreA1 VAL 178 HG13 -0.16 -0.01 -0.10 -0.04 0.97 0.67 2dreA1 VAL 178 HG23 -0.91 0.01 -0.22 -0.04 0.95 -0.20 2dreA1 ASP 179 H 0.06 0.16 0.11 -0.55 8.40 8.18 2dreA1 ASP 179 HA 0.03 0.03 0.19 -0.75 4.63 4.13 2dreA1 ASP 179 HB2 -0.04 0.40 0.17 -0.04 2.71 3.20 2dreA1 ASP 179 HB3 -0.01 -0.03 0.11 -0.04 2.70 2.73