============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 3 1.000 70.651 9.857 9.240 -99.200 -91.000 PHE 10 1.000 67.223 14.071 17.567 -99.200 -91.000 HIS 17 0.900 62.433 14.218 21.134 -99.200 -91.000 TYR 25 0.840 69.088 9.546 14.619 -99.200 -91.000 PHE 27 1.000 62.251 15.067 14.217 -99.200 -91.000 HIS 32 0.900 47.911 16.898 19.327 -99.200 -91.000 TYR 40 0.840 65.953 4.290 4.407 -99.200 -91.000 HIS 41 0.900 70.446 1.719 -1.225 -99.200 -91.000 TRP 44 1.040 69.699 8.207 -2.149 -99.200 -91.000 TRP6 44 1.020 69.221 10.120 -3.463 -99.200 -91.000 PHE 48 1.000 56.119 7.491 7.520 -99.200 -91.000 PHE 62 1.000 57.974 19.142 -11.563 -99.200 -91.000 HIS 65 0.900 56.486 22.655 0.422 -99.200 -91.000 TRP 66 1.040 62.319 23.655 -5.366 -99.200 -91.000 TRP6 66 1.020 62.646 21.987 -7.035 -99.200 -91.000 HIS 69 0.900 57.611 19.404 2.152 -99.200 -91.000 TRP 81 1.040 56.932 9.894 0.223 -99.200 -91.000 TRP6 81 1.020 58.549 10.375 -1.458 -99.200 -91.000 TRP 96 1.040 63.798 18.523 3.881 -99.200 -91.000 TRP6 96 1.020 65.172 16.565 3.907 -99.200 -91.000 PHE 100 1.000 58.084 15.839 6.126 -99.200 -91.000 PHE 115 1.000 33.033 17.245 2.060 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bshA1 THR 3 HA 0.02 -0.09 0.22 -0.75 4.39 3.78 2bshA1 THR 3 HB 0.00 -0.04 0.08 -0.04 4.32 4.33 2bshA1 THR 3 HG23 0.01 0.01 0.12 -0.04 1.22 1.32 2bshA1 THR 4 H 0.01 -0.11 0.14 -0.55 8.28 7.77 2bshA1 THR 4 HA 0.05 0.32 0.26 -0.75 4.39 4.26 2bshA1 THR 4 HB 0.07 -0.03 0.15 -0.04 4.32 4.46 2bshA1 THR 4 HG23 0.03 0.04 0.07 -0.04 1.22 1.31 2bshA1 PHE 5 H 0.20 0.15 0.06 -0.55 8.34 8.19 2bshA1 PHE 5 HA -0.00 0.15 0.31 -0.75 4.62 4.33 2bshA1 PHE 5 HB2 0.01 -0.00 0.05 -0.04 3.15 3.16 2bshA1 PHE 5 HB3 0.02 -0.07 0.10 -0.04 3.06 3.07 2bshA1 PHE 5 HD2 0.05 -0.00 -0.06 -0.04 7.28 7.22 2bshA1 PHE 5 HE2 0.15 0.15 -0.07 -0.04 7.38 7.56 2bshA1 PHE 5 HZ 0.07 0.04 -0.38 -0.04 7.32 7.01 2bshA1 THR 6 H 0.10 0.01 -0.12 -0.55 8.28 7.73 2bshA1 THR 6 HA -0.19 0.14 0.34 -0.75 4.39 3.93 2bshA1 THR 6 HB 0.03 -0.09 0.05 -0.04 4.32 4.26 2bshA1 THR 6 HG23 0.04 0.03 -0.08 -0.04 1.22 1.17 2bshA1 GLU 7 H -0.02 -0.11 -0.26 -0.55 8.60 7.67 2bshA1 GLU 7 HA -0.03 0.05 0.38 -0.75 4.29 3.93 2bshA1 GLU 7 HB2 -0.01 -0.10 0.31 -0.04 2.09 2.25 2bshA1 GLU 7 HB3 -0.01 0.07 0.01 -0.04 1.99 2.02 2bshA1 GLU 7 HG2 -0.00 0.06 -0.00 -0.04 2.34 2.35 2bshA1 GLU 7 HG3 0.01 -0.11 0.03 -0.04 2.34 2.22 2bshA1 LEU 8 H -0.07 0.53 -0.18 -0.55 8.37 8.11 2bshA1 LEU 8 HA -0.05 -0.03 0.28 -0.75 4.35 3.79 2bshA1 LEU 8 HB2 -0.00 0.12 0.00 -0.04 1.64 1.72 2bshA1 LEU 8 HB3 -0.12 0.12 0.11 -0.04 1.64 1.70 2bshA1 LEU 8 HG -0.04 -0.07 0.01 -0.04 1.64 1.50 2bshA1 LEU 8 HD13 0.01 0.02 -0.17 -0.04 0.93 0.75 2bshA1 LEU 8 HD23 0.11 0.01 -0.12 -0.04 0.89 0.85 2bshA1 GLN 10 HA 0.02 -0.09 0.33 -0.75 4.36 3.86 2bshA1 GLN 10 HB2 -0.03 0.08 0.12 -0.04 2.15 2.28 2bshA1 GLN 10 HB3 -0.01 -0.09 0.03 -0.04 2.02 1.91 2bshA1 GLN 10 HG2 -0.01 -0.07 0.10 -0.04 2.40 2.37 2bshA1 GLN 10 HG3 -0.04 0.49 0.18 -0.04 2.39 2.98 2bshA1 GLN 10 HE21 0.00 -0.05 -0.03 -0.04 6.97 6.85 2bshA1 GLN 10 HE22 0.02 0.01 -0.00 -0.04 7.69 7.68 2bshA1 GLN 11 H -0.04 0.57 -0.68 -0.55 8.47 7.78 2bshA1 GLN 11 HA -0.01 -0.02 0.53 -0.75 4.36 4.10 2bshA1 GLN 11 HB2 -0.03 0.10 0.17 -0.04 2.15 2.35 2bshA1 GLN 11 HB3 -0.02 -0.12 0.08 -0.04 2.02 1.93 2bshA1 GLN 11 HG2 -0.01 -0.10 0.02 -0.04 2.40 2.27 2bshA1 GLN 11 HG3 -0.03 0.41 0.08 -0.04 2.39 2.81 2bshA1 GLN 11 HE21 -0.01 -0.04 -0.02 -0.04 6.97 6.86 2bshA1 GLN 11 HE22 -0.01 -0.02 -0.04 -0.04 7.69 7.58 2bshA1 LEU 12 H -0.06 0.78 0.37 -0.55 8.37 8.91 2bshA1 LEU 12 HA -0.10 -0.00 0.26 -0.75 4.35 3.76 2bshA1 LEU 12 HB2 -0.14 0.12 0.08 -0.04 1.64 1.66 2bshA1 LEU 12 HB3 -0.21 -0.07 -0.05 -0.04 1.64 1.27 2bshA1 LEU 12 HG -0.45 -0.03 -0.31 -0.04 1.64 0.80 2bshA1 LEU 12 HD13 -0.13 -0.00 0.03 -0.04 0.93 0.78 2bshA1 LEU 12 HD23 -0.30 -0.01 -0.11 -0.04 0.89 0.42 2bshA1 PHE 13 H 0.14 0.16 -0.25 -0.55 8.34 7.84 2bshA1 PHE 13 HA -0.13 -0.08 0.30 -0.75 4.62 3.96 2bshA1 PHE 13 HB2 -0.06 0.06 0.03 -0.04 3.15 3.14 2bshA1 PHE 13 HB3 -0.06 0.25 -0.11 -0.04 3.06 3.09 2bshA1 PHE 13 HD2 -0.09 0.06 -0.43 -0.04 7.28 6.78 2bshA1 PHE 13 HE2 0.20 -0.07 -0.12 -0.04 7.38 7.36 2bshA1 PHE 13 HZ 0.45 0.03 -0.19 -0.04 7.32 7.57 2bshA1 LEU 14 H 0.09 0.38 -0.14 -0.55 8.37 8.15 2bshA1 LEU 14 HA 0.02 -0.02 0.47 -0.75 4.35 4.06 2bshA1 LEU 14 HB2 0.00 0.24 0.30 -0.04 1.64 2.15 2bshA1 LEU 14 HB3 -0.00 -0.09 0.06 -0.04 1.64 1.57 2bshA1 LEU 14 HG 0.02 0.21 0.14 -0.04 1.64 1.97 2bshA1 LEU 14 HD13 -0.00 -0.04 0.02 -0.04 0.93 0.86 2bshA1 LEU 14 HD23 0.00 -0.03 0.05 -0.04 0.89 0.87 2bshA1 LYS 15 H -0.03 0.53 0.01 -0.55 8.42 8.39 2bshA1 LYS 15 HA -0.02 -0.05 0.36 -0.75 4.32 3.85 2bshA1 LYS 15 HB2 -0.05 0.16 0.11 -0.04 1.87 2.04 2bshA1 LYS 15 HB3 -0.04 -0.05 -0.02 -0.04 1.79 1.64 2bshA1 LYS 15 HG2 -0.02 0.02 0.03 -0.04 1.46 1.45 2bshA1 LYS 15 HG3 -0.02 -0.06 -0.03 -0.04 1.46 1.32 2bshA1 LYS 15 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 2bshA1 LYS 15 HD3 -0.01 -0.07 0.00 -0.04 1.68 1.57 2bshA1 LYS 15 HE2 -0.02 0.06 0.07 -0.04 2.99 3.06 2bshA1 LYS 15 HE3 -0.01 -0.04 0.02 -0.04 2.99 2.93 2bshA1 LEU 16 H -0.10 0.50 -0.21 -0.55 8.37 8.01 2bshA1 LEU 16 HA -0.07 0.11 0.81 -0.75 4.35 4.44 2bshA1 LEU 16 HB2 -0.24 0.03 0.05 -0.04 1.64 1.44 2bshA1 LEU 16 HB3 -0.15 -0.08 0.10 -0.04 1.64 1.46 2bshA1 LEU 16 HG -0.15 0.02 -0.11 -0.04 1.64 1.36 2bshA1 LEU 16 HD13 -0.42 -0.02 -0.13 -0.04 0.93 0.32 2bshA1 LEU 16 HD23 -0.10 -0.01 -0.02 -0.04 0.89 0.72 2bshA1 GLY 17 H -0.03 0.59 -0.08 -0.55 8.43 8.36 2bshA1 GLY 17 HA2 -0.02 0.04 0.37 -0.51 4.01 3.90 2bshA1 GLY 17 HA3 -0.02 -0.06 0.45 -0.51 4.01 3.87 2bshA1 LEU 18 H -0.05 0.18 -0.22 -0.55 8.37 7.74 2bshA1 LEU 18 HA -0.18 0.11 0.74 -0.75 4.35 4.26 2bshA1 LEU 18 HB2 -0.10 -0.00 -0.02 -0.04 1.64 1.48 2bshA1 LEU 18 HB3 -0.04 -0.14 0.09 -0.04 1.64 1.51 2bshA1 LEU 18 HG -0.06 0.13 -0.14 -0.04 1.64 1.52 2bshA1 LEU 18 HD13 0.09 -0.02 -0.01 -0.04 0.93 0.95 2bshA1 LEU 18 HD23 0.09 0.01 -0.04 -0.04 0.89 0.90 2bshA1 ASN 19 H -1.51 0.02 0.14 -0.55 8.53 6.63 2bshA1 ASN 19 HA -0.11 0.16 0.32 -0.75 4.76 4.37 2bshA1 ASN 19 HB2 -0.11 -0.08 0.20 -0.04 2.88 2.85 2bshA1 ASN 19 HB3 0.01 -0.03 0.02 -0.04 2.79 2.75 2bshA1 ASN 19 HD21 -0.01 -0.00 -0.02 -0.04 7.03 6.96 2bshA1 ASN 19 HD22 -0.01 -0.02 -0.04 -0.04 7.74 7.63 2bshA1 HIS 20 H -0.68 0.45 0.20 -0.55 8.41 7.83 2bshA1 HIS 20 HA 0.08 -0.05 0.34 -0.75 4.63 4.25 2bshA1 HIS 20 HB2 1.23 0.04 0.03 -0.04 3.26 4.53 2bshA1 HIS 20 HB3 0.41 0.37 0.19 -0.04 3.20 4.13 2bshA1 HIS 20 HD2 0.11 0.04 0.16 -0.04 6.97 7.22 2bshA1 HIS 20 HE1 0.13 0.16 0.12 -0.04 7.75 8.12 2bshA1 GLN 21 H 0.17 0.05 0.16 -0.55 8.47 8.31 2bshA1 GLN 21 HA -0.02 0.02 0.23 -0.75 4.36 3.83 2bshA1 GLN 21 HB2 0.04 -0.01 0.12 -0.04 2.15 2.26 2bshA1 GLN 21 HB3 -0.01 0.00 0.04 -0.04 2.02 2.01 2bshA1 GLN 21 HG2 0.02 0.03 0.05 -0.04 2.40 2.46 2bshA1 GLN 21 HG3 0.07 -0.07 0.15 -0.04 2.39 2.49 2bshA1 GLN 21 HE21 -0.00 0.01 -0.01 -0.04 6.97 6.93 2bshA1 GLN 21 HE22 0.00 0.01 0.00 -0.04 7.69 7.66 2bshA1 VAL 22 H -0.12 0.21 0.18 -0.55 8.24 7.95 2bshA1 VAL 22 HA -0.27 0.43 0.61 -0.75 4.13 4.13 2bshA1 VAL 22 HB -1.10 0.10 0.10 -0.04 2.12 1.18 2bshA1 VAL 22 HG13 -0.26 -0.01 0.04 -0.04 0.97 0.71 2bshA1 VAL 22 HG23 -0.64 0.04 -0.22 -0.04 0.95 0.08 2bshA1 ASN 23 H -0.12 0.34 0.20 -0.55 8.53 8.40 2bshA1 ASN 23 HA -0.07 0.21 0.67 -0.75 4.76 4.82 2bshA1 ASN 23 HB2 -0.04 -0.10 0.23 -0.04 2.88 2.93 2bshA1 ASN 23 HB3 -0.04 0.11 0.11 -0.04 2.79 2.93 2bshA1 ASN 23 HD21 -0.02 0.06 -0.03 -0.04 7.03 7.00 2bshA1 ASN 23 HD22 -0.02 0.06 0.01 -0.04 7.74 7.74 2bshA1 GLU 24 H -0.04 0.21 0.20 -0.55 8.60 8.43 2bshA1 GLU 24 HA -0.04 0.17 0.42 -0.75 4.29 4.09 2bshA1 GLU 24 HB2 -0.02 -0.02 0.12 -0.04 2.09 2.13 2bshA1 GLU 24 HB3 -0.02 0.05 0.14 -0.04 1.99 2.12 2bshA1 GLU 24 HG2 -0.03 -0.04 0.07 -0.04 2.34 2.31 2bshA1 GLU 24 HG3 -0.02 0.02 0.06 -0.04 2.34 2.36 2bshA1 ASN 25 H -0.04 -0.11 -0.44 -0.55 8.53 7.40 2bshA1 ASN 25 HA -0.01 0.22 0.68 -0.75 4.76 4.89 2bshA1 ASN 25 HB2 -0.02 -0.04 0.04 -0.04 2.88 2.83 2bshA1 ASN 25 HB3 -0.02 -0.04 -0.04 -0.04 2.79 2.65 2bshA1 ASN 25 HD21 0.02 0.02 -0.00 -0.04 7.03 7.02 2bshA1 ASN 25 HD22 0.00 -0.02 -0.05 -0.04 7.74 7.63 2bshA1 ASP 26 H -0.05 0.54 -0.42 -0.55 8.40 7.92 2bshA1 ASP 26 HA -0.05 0.11 0.22 -0.75 4.63 4.15 2bshA1 ASP 26 HB2 0.04 0.15 -0.04 -0.04 2.71 2.82 2bshA1 ASP 26 HB3 0.24 -0.06 0.17 -0.04 2.70 3.01 2bshA1 VAL 27 H -0.04 -0.10 -0.25 -0.55 8.24 7.29 2bshA1 VAL 27 HA 0.16 0.31 0.93 -0.75 4.13 4.78 2bshA1 VAL 27 HB 0.00 -0.16 0.02 -0.04 2.12 1.94 2bshA1 VAL 27 HG13 0.06 0.02 -0.20 -0.04 0.97 0.81 2bshA1 VAL 27 HG23 0.01 0.01 -0.16 -0.04 0.95 0.77 2bshA1 TYR 28 H 0.42 0.79 0.38 -0.55 8.29 9.34 2bshA1 TYR 28 HA 0.17 0.30 1.01 -0.75 4.56 5.28 2bshA1 TYR 28 HB2 0.31 -0.01 0.14 -0.04 3.06 3.46 2bshA1 TYR 28 HB3 0.53 0.04 -0.05 -0.04 2.98 3.46 2bshA1 TYR 28 HD2 0.21 0.11 -0.06 -0.04 7.15 7.37 2bshA1 TYR 28 HE2 -0.04 -0.01 -0.06 -0.04 6.85 6.71 2bshA1 THR 29 H 0.29 0.69 0.26 -0.55 8.28 8.97 2bshA1 THR 29 HA -0.00 0.30 1.13 -0.75 4.39 5.07 2bshA1 THR 29 HB 0.07 -0.10 0.08 -0.04 4.32 4.33 2bshA1 THR 29 HG23 -0.06 -0.02 -0.22 -0.04 1.22 0.88 2bshA1 PHE 30 H -0.73 0.68 0.30 -0.55 8.34 8.03 2bshA1 PHE 30 HA -0.16 -0.00 0.21 -0.75 4.62 3.91 2bshA1 PHE 30 HB2 0.11 0.10 0.01 -0.04 3.15 3.33 2bshA1 PHE 30 HB3 0.27 0.05 0.13 -0.04 3.06 3.47 2bshA1 PHE 30 HD2 0.04 0.03 -0.42 -0.04 7.28 6.89 2bshA1 PHE 30 HE2 -0.04 -0.01 -0.18 -0.04 7.38 7.11 2bshA1 PHE 30 HZ -0.11 -0.02 -0.16 -0.04 7.32 6.99 2bshA1 GLU 31 H -0.19 0.09 0.15 -0.55 8.60 8.10 2bshA1 GLU 31 HA -0.04 0.31 0.80 -0.75 4.29 4.61 2bshA1 GLU 31 HB2 -0.03 -0.04 0.03 -0.04 2.09 2.01 2bshA1 GLU 31 HB3 -0.04 0.04 0.07 -0.04 1.99 2.02 2bshA1 GLU 31 HG2 -0.26 -0.09 0.07 -0.04 2.34 2.02 2bshA1 GLU 31 HG3 -0.10 0.02 0.01 -0.04 2.34 2.24 2bshA1 VAL 32 H 0.02 0.80 0.41 -0.55 8.24 8.91 2bshA1 VAL 32 HA 0.09 0.18 0.84 -0.75 4.13 4.48 2bshA1 VAL 32 HB 0.04 -0.07 0.09 -0.04 2.12 2.14 2bshA1 VAL 32 HG13 0.05 0.02 -0.00 -0.04 0.97 1.00 2bshA1 VAL 32 HG23 0.11 0.05 -0.19 -0.04 0.95 0.88 2bshA1 ASP 33 H 0.05 0.22 0.10 -0.55 8.40 8.22 2bshA1 ASP 33 HA 0.02 0.06 0.31 -0.75 4.63 4.26 2bshA1 ASP 33 HB2 0.09 0.05 0.18 -0.04 2.71 2.99 2bshA1 ASP 33 HB3 0.05 0.03 0.08 -0.04 2.70 2.82 2bshA1 GLY 34 H -0.02 -0.04 -0.77 -0.55 8.43 7.05 2bshA1 GLY 34 HA2 -0.09 -0.04 0.24 -0.51 4.01 3.60 2bshA1 GLY 34 HA3 -0.17 0.01 0.30 -0.51 4.01 3.63 2bshA1 HIS 35 H -0.00 0.16 -0.22 -0.55 8.41 7.81 2bshA1 HIS 35 HA -0.01 0.15 0.76 -0.75 4.63 4.77 2bshA1 HIS 35 HB2 -0.02 -0.04 0.02 -0.04 3.26 3.19 2bshA1 HIS 35 HB3 -0.02 0.00 0.05 -0.04 3.20 3.18 2bshA1 HIS 35 HD2 -0.00 -0.02 0.00 -0.04 6.97 6.91 2bshA1 HIS 35 HE1 -0.00 -0.06 0.01 -0.04 7.75 7.65 2bshA1 ILE 36 H 0.05 0.18 0.19 -0.55 8.25 8.11 2bshA1 ILE 36 HA -0.02 0.27 0.86 -0.75 4.18 4.54 2bshA1 ILE 36 HB 0.00 -0.12 0.10 -0.04 1.89 1.83 2bshA1 ILE 36 HG12 0.04 -0.06 -0.03 -0.04 1.49 1.40 2bshA1 ILE 36 HG13 -0.02 0.03 -0.05 -0.04 1.21 1.13 2bshA1 ILE 36 HG23 -0.07 0.02 -0.14 -0.04 0.93 0.70 2bshA1 ILE 36 HD13 -0.02 0.04 -0.20 -0.04 0.88 0.65 2bshA1 GLN 37 H -0.06 0.29 0.20 -0.55 8.47 8.36 2bshA1 GLN 37 HA -0.11 0.25 0.89 -0.75 4.36 4.64 2bshA1 GLN 37 HB2 -0.05 -0.01 -0.13 -0.04 2.15 1.93 2bshA1 GLN 37 HB3 -0.03 -0.01 0.06 -0.04 2.02 2.00 2bshA1 GLN 37 HG2 -0.04 -0.00 -0.40 -0.04 2.40 1.92 2bshA1 GLN 37 HG3 -0.10 -0.00 -0.17 -0.04 2.39 2.07 2bshA1 GLN 37 HE21 -0.02 -0.01 -0.09 -0.04 6.97 6.81 2bshA1 GLN 37 HE22 -0.04 -0.01 -0.12 -0.04 7.69 7.47 2bshA1 VAL 38 H -0.42 0.64 0.28 -0.55 8.24 8.19 2bshA1 VAL 38 HA -0.07 0.35 1.14 -0.75 4.13 4.80 2bshA1 VAL 38 HB -1.02 -0.02 0.08 -0.04 2.12 1.12 2bshA1 VAL 38 HG13 -0.01 -0.00 -0.13 -0.04 0.97 0.79 2bshA1 VAL 38 HG23 0.02 -0.01 -0.19 -0.04 0.95 0.74 2bshA1 LEU 39 H 0.09 0.64 0.44 -0.55 8.37 8.99 2bshA1 LEU 39 HA -0.01 0.32 1.08 -0.75 4.35 4.98 2bshA1 LEU 39 HB2 0.20 -0.04 0.05 -0.04 1.64 1.80 2bshA1 LEU 39 HB3 0.08 -0.02 0.01 -0.04 1.64 1.67 2bshA1 LEU 39 HG 0.25 0.05 -0.12 -0.04 1.64 1.78 2bshA1 LEU 39 HD13 0.03 -0.02 -0.10 -0.04 0.93 0.80 2bshA1 LEU 39 HD23 0.02 0.01 -0.21 -0.04 0.89 0.67 2bshA1 ILE 40 H 0.19 0.65 0.38 -0.55 8.25 8.92 2bshA1 ILE 40 HA 0.11 0.45 1.09 -0.75 4.18 5.08 2bshA1 ILE 40 HB 0.34 -0.06 0.07 -0.04 1.89 2.20 2bshA1 ILE 40 HG12 0.02 0.03 -0.15 -0.04 1.49 1.34 2bshA1 ILE 40 HG13 0.16 -0.06 -0.53 -0.04 1.21 0.74 2bshA1 ILE 40 HG23 0.26 -0.00 -0.13 -0.04 0.93 1.02 2bshA1 ILE 40 HD13 0.33 -0.00 -0.16 -0.04 0.88 1.00 2bshA1 ALA 41 H 0.09 0.54 0.41 -0.55 8.40 8.89 2bshA1 ALA 41 HA 0.01 0.26 0.83 -0.75 4.34 4.69 2bshA1 ALA 41 HB3 -0.21 -0.00 -0.04 -0.04 1.41 1.12 2bshA1 CYS 42 H -0.76 0.29 0.20 -0.55 8.50 7.68 2bshA1 CYS 42 HA -0.42 0.41 1.00 -0.75 4.58 4.81 2bshA1 CYS 42 HB2 -1.84 0.06 -0.11 -0.04 2.97 1.04 2bshA1 CYS 42 HB3 -1.04 -0.02 0.08 -0.04 2.97 1.96 2bshA1 TYR 43 H 0.10 0.74 0.28 -0.55 8.29 8.86 2bshA1 TYR 43 HA -0.09 0.21 1.08 -0.75 4.56 5.01 2bshA1 TYR 43 HB2 0.12 0.03 0.09 -0.04 3.06 3.26 2bshA1 TYR 43 HB3 -0.10 -0.00 0.06 -0.04 2.98 2.90 2bshA1 TYR 43 HD2 -0.06 0.04 -0.04 -0.04 7.15 7.05 2bshA1 TYR 43 HE2 -0.07 0.03 -0.09 -0.04 6.85 6.68 2bshA1 HIS 44 H -0.11 0.23 0.17 -0.55 8.41 8.16 2bshA1 HIS 44 HA 0.11 0.08 0.33 -0.75 4.63 4.40 2bshA1 HIS 44 HB2 0.43 0.09 -0.10 -0.04 3.26 3.64 2bshA1 HIS 44 HB3 0.20 0.05 0.21 -0.04 3.20 3.61 2bshA1 HIS 44 HD2 0.10 0.01 -0.11 -0.04 6.97 6.92 2bshA1 HIS 44 HE1 0.03 0.02 0.01 -0.04 7.75 7.78 2bshA1 GLN 45 H 0.02 0.10 -0.42 -0.55 8.47 7.62 2bshA1 GLN 45 HA -0.01 -0.01 0.20 -0.75 4.36 3.79 2bshA1 GLN 45 HB2 0.05 0.20 -0.21 -0.04 2.15 2.15 2bshA1 GLN 45 HB3 0.02 0.00 0.20 -0.04 2.02 2.20 2bshA1 GLN 45 HG2 0.02 -0.01 0.03 -0.04 2.40 2.40 2bshA1 GLN 45 HG3 0.03 -0.07 -0.11 -0.04 2.39 2.19 2bshA1 GLN 45 HE21 0.03 0.01 -0.01 -0.04 6.97 6.96 2bshA1 GLN 45 HE22 0.03 -0.01 -0.02 -0.04 7.69 7.64 2bshA1 GLN 46 H 0.04 0.25 -0.46 -0.55 8.47 7.75 2bshA1 GLN 46 HA -0.19 0.14 0.92 -0.75 4.36 4.47 2bshA1 GLN 46 HB2 -0.19 0.11 -0.15 -0.04 2.15 1.88 2bshA1 GLN 46 HB3 -0.35 0.06 -0.02 -0.04 2.02 1.67 2bshA1 GLN 46 HG2 -1.44 -0.06 -0.23 -0.04 2.40 0.64 2bshA1 GLN 46 HG3 -0.51 -0.10 0.16 -0.04 2.39 1.89 2bshA1 GLN 46 HE21 -0.24 0.03 0.01 -0.04 6.97 6.72 2bshA1 GLN 46 HE22 -0.81 -0.09 0.03 -0.04 7.69 6.78 2bshA1 TRP 47 H 0.19 0.56 0.23 -0.55 7.97 8.40 2bshA1 TRP 47 HA 0.09 0.19 0.67 -0.75 4.62 4.83 2bshA1 TRP 47 HB2 0.17 -0.07 0.20 -0.04 3.23 3.50 2bshA1 TRP 47 HB3 0.14 0.06 -0.03 -0.04 3.23 3.35 2bshA1 TRP 47 HD1 0.17 0.06 -0.02 -0.04 7.22 7.39 2bshA1 TRP 47 HE1 0.02 0.02 -0.04 -0.04 10.20 10.17 2bshA1 TRP 47 HE3 0.10 0.05 -0.22 -0.04 7.59 7.48 2bshA1 TRP 47 HZ2 0.02 0.01 -0.03 -0.04 7.44 7.41 2bshA1 TRP 47 HZ3 0.06 -0.01 -0.08 -0.04 7.13 7.06 2bshA1 TRP 47 HH2 0.04 0.02 -0.02 -0.04 7.19 7.18 2bshA1 VAL 48 H 0.21 0.67 0.38 -0.55 8.24 8.95 2bshA1 VAL 48 HA 0.05 0.14 0.81 -0.75 4.13 4.37 2bshA1 VAL 48 HB 0.48 0.04 0.11 -0.04 2.12 2.71 2bshA1 VAL 48 HG13 0.39 0.00 -0.18 -0.04 0.97 1.14 2bshA1 VAL 48 HG23 0.19 -0.00 -0.07 -0.04 0.95 1.03 2bshA1 GLN 49 H 0.13 0.67 0.45 -0.55 8.47 9.17 2bshA1 GLN 49 HA 0.33 0.22 1.04 -0.75 4.36 5.19 2bshA1 GLN 49 HB2 0.36 -0.04 -0.13 -0.04 2.15 2.30 2bshA1 GLN 49 HB3 0.33 -0.07 0.12 -0.04 2.02 2.36 2bshA1 GLN 49 HG2 0.13 -0.08 -0.12 -0.04 2.40 2.30 2bshA1 GLN 49 HG3 0.18 0.09 -0.31 -0.04 2.39 2.30 2bshA1 GLN 49 HE21 0.23 -0.11 -0.12 -0.04 6.97 6.94 2bshA1 GLN 49 HE22 0.27 0.30 0.07 -0.04 7.69 8.29 2bshA1 LEU 50 H 0.10 0.80 0.49 -0.55 8.37 9.21 2bshA1 LEU 50 HA -0.12 0.32 1.08 -0.75 4.35 4.87 2bshA1 LEU 50 HB2 -0.98 -0.08 0.07 -0.04 1.64 0.61 2bshA1 LEU 50 HB3 -1.07 -0.00 0.00 -0.04 1.64 0.53 2bshA1 LEU 50 HG -1.13 0.03 -0.13 -0.04 1.64 0.36 2bshA1 LEU 50 HD13 -1.70 -0.01 -0.18 -0.04 0.93 -1.00 2bshA1 LEU 50 HD23 -0.56 0.00 -0.21 -0.04 0.89 0.08 2bshA1 PHE 51 H 0.12 0.40 0.38 -0.55 8.34 8.68 2bshA1 PHE 51 HA 0.28 0.28 1.05 -0.75 4.62 5.48 2bshA1 PHE 51 HB2 0.09 0.02 -0.21 -0.04 3.15 3.01 2bshA1 PHE 51 HB3 0.05 -0.04 0.03 -0.04 3.06 3.06 2bshA1 PHE 51 HD2 0.07 -0.02 -0.14 -0.04 7.28 7.16 2bshA1 PHE 51 HE2 0.04 -0.02 -0.13 -0.04 7.38 7.23 2bshA1 PHE 51 HZ 0.03 -0.01 -0.13 -0.04 7.32 7.17 2bshA1 SER 52 H -0.37 0.65 0.41 -0.55 8.46 8.60 2bshA1 SER 52 HA -0.29 0.18 0.80 -0.75 4.49 4.42 2bshA1 SER 52 HB2 -0.02 -0.04 -0.10 -0.04 3.95 3.75 2bshA1 SER 52 HB3 -0.27 -0.06 0.01 -0.04 3.93 3.57 2bshA1 GLU 53 H -0.26 0.15 0.21 -0.55 8.60 8.16 2bshA1 GLU 53 HA -0.24 0.05 0.79 -0.75 4.29 4.14 2bshA1 GLU 53 HB2 -0.06 0.02 0.14 -0.04 2.09 2.15 2bshA1 GLU 53 HB3 -0.04 0.01 0.03 -0.04 1.99 1.95 2bshA1 GLU 53 HG2 0.06 0.01 0.02 -0.04 2.34 2.38 2bshA1 GLU 53 HG3 0.06 -0.03 0.06 -0.04 2.34 2.39 2bshA1 LEU 54 H -0.10 0.58 0.42 -0.55 8.37 8.72 2bshA1 LEU 54 HA -0.10 0.19 0.91 -0.75 4.35 4.59 2bshA1 LEU 54 HB2 -0.07 0.02 -0.14 -0.04 1.64 1.40 2bshA1 LEU 54 HB3 -0.08 0.08 -0.08 -0.04 1.64 1.51 2bshA1 LEU 54 HG -0.15 -0.13 -0.29 -0.04 1.64 1.03 2bshA1 LEU 54 HD13 -0.10 0.00 -0.26 -0.04 0.93 0.54 2bshA1 LEU 54 HD23 -0.18 0.03 -0.13 -0.04 0.89 0.57 2bshA1 GLY 55 H -0.04 0.17 0.25 -0.55 8.43 8.27 2bshA1 GLY 55 HA2 -0.02 -0.04 0.29 -0.51 4.01 3.73 2bshA1 GLY 55 HA3 -0.03 0.21 0.65 -0.51 4.01 4.33 2bshA1 ALA 56 H -0.02 0.15 0.21 -0.55 8.40 8.20 2bshA1 ALA 56 HA -0.02 0.07 0.69 -0.75 4.34 4.33 2bshA1 ALA 56 HB3 -0.02 0.01 0.11 -0.04 1.41 1.47 2bshA1 ASP 57 H -0.04 0.14 0.21 -0.55 8.40 8.16 2bshA1 ASP 57 HA -0.07 0.01 0.29 -0.75 4.63 4.11 2bshA1 ASP 57 HB2 -0.04 0.30 -0.48 -0.04 2.71 2.45 2bshA1 ASP 57 HB3 -0.06 -0.03 0.14 -0.04 2.70 2.70 2bshA1 LEU 58 H -0.04 -0.06 -0.28 -0.55 8.37 7.44 2bshA1 LEU 58 HA -0.05 0.27 0.58 -0.75 4.35 4.41 2bshA1 LEU 58 HB2 -0.04 -0.19 -0.04 -0.04 1.64 1.33 2bshA1 LEU 58 HB3 -0.04 0.17 -0.07 -0.04 1.64 1.65 2bshA1 LEU 58 HG -0.04 0.22 0.01 -0.04 1.64 1.79 2bshA1 LEU 58 HD13 -0.04 0.01 -0.38 -0.04 0.93 0.48 2bshA1 LEU 58 HD23 -0.06 -0.03 -0.13 -0.04 0.89 0.63 2bshA1 PRO 59 HA -0.06 0.04 0.64 -0.51 4.44 4.56 2bshA1 PRO 59 HB2 -0.03 0.07 -0.05 -0.04 2.28 2.23 2bshA1 PRO 59 HB3 -0.03 0.03 0.04 -0.04 2.02 2.02 2bshA1 PRO 59 HG2 -0.03 -0.10 -0.07 -0.04 2.03 1.79 2bshA1 PRO 59 HG3 -0.02 0.19 -0.26 -0.04 2.03 1.90 2bshA1 PRO 59 HD2 -0.04 0.12 0.11 -0.04 3.68 3.83 2bshA1 PRO 59 HD3 -0.04 0.08 -0.43 -0.04 3.65 3.22 2bshA1 THR 60 H -0.03 0.08 0.11 -0.55 8.28 7.88 2bshA1 THR 60 HA -0.03 0.06 0.38 -0.75 4.39 4.05 2bshA1 THR 60 HB -0.02 -0.02 0.05 -0.04 4.32 4.29 2bshA1 THR 60 HG23 -0.02 -0.01 -0.12 -0.04 1.22 1.03 2bshA1 ASN 61 H -0.03 0.19 0.20 -0.55 8.53 8.35 2bshA1 ASN 61 HA -0.04 0.24 0.97 -0.75 4.76 5.18 2bshA1 ASN 61 HB2 -0.04 0.16 0.03 -0.04 2.88 2.99 2bshA1 ASN 61 HB3 -0.05 -0.05 0.15 -0.04 2.79 2.80 2bshA1 ASN 61 HD21 -0.04 -0.02 0.04 -0.04 7.03 6.97 2bshA1 ASN 61 HD22 -0.04 0.15 0.02 -0.04 7.74 7.83 2bshA1 ASP 62 H -0.05 0.20 0.12 -0.55 8.40 8.12 2bshA1 ASP 62 HA -0.04 0.11 0.37 -0.75 4.63 4.32 2bshA1 ASP 62 HB2 -0.07 -0.04 0.05 -0.04 2.71 2.60 2bshA1 ASP 62 HB3 -0.07 0.01 0.00 -0.04 2.70 2.60 2bshA1 ASN 63 H -0.07 0.01 -0.33 -0.55 8.53 7.60 2bshA1 ASN 63 HA -0.10 0.03 0.33 -0.75 4.76 4.27 2bshA1 ASN 63 HB2 -0.03 0.14 -0.22 -0.04 2.88 2.73 2bshA1 ASN 63 HB3 -0.05 -0.06 0.19 -0.04 2.79 2.82 2bshA1 ASN 63 HD21 -0.02 0.38 0.19 -0.04 7.03 7.53 2bshA1 ASN 63 HD22 -0.01 -0.03 0.02 -0.04 7.74 7.67 2bshA1 LEU 64 H -0.14 0.02 -0.05 -0.55 8.37 7.65 2bshA1 LEU 64 HA -0.20 0.15 0.85 -0.75 4.35 4.40 2bshA1 LEU 64 HB2 -0.26 -0.04 0.01 -0.04 1.64 1.30 2bshA1 LEU 64 HB3 -0.56 0.10 0.07 -0.04 1.64 1.21 2bshA1 LEU 64 HG -0.14 -0.04 -0.23 -0.04 1.64 1.19 2bshA1 LEU 64 HD13 -0.18 -0.00 -0.02 -0.04 0.93 0.69 2bshA1 LEU 64 HD23 -0.19 0.02 -0.01 -0.04 0.89 0.67 2bshA1 PHE 65 H -0.50 0.12 0.16 -0.55 8.34 7.56 2bshA1 PHE 65 HA -0.33 0.07 0.68 -0.75 4.62 4.28 2bshA1 PHE 65 HB2 -0.31 -0.01 0.13 -0.04 3.15 2.93 2bshA1 PHE 65 HB3 -0.13 0.03 0.13 -0.04 3.06 3.05 2bshA1 PHE 65 HD2 0.03 0.03 -0.08 -0.04 7.28 7.22 2bshA1 PHE 65 HE2 0.05 0.02 0.00 -0.04 7.38 7.42 2bshA1 PHE 65 HZ 0.03 0.01 0.01 -0.04 7.32 7.33 2bshA1 GLY 66 H -0.80 0.19 0.14 -0.55 8.43 7.42 2bshA1 GLY 66 HA2 0.00 0.02 0.24 -0.51 4.01 3.75 2bshA1 GLY 66 HA3 0.01 0.18 0.42 -0.51 4.01 4.11 2bshA1 GLU 67 H -0.36 0.10 -0.24 -0.55 8.60 7.55 2bshA1 GLU 67 HA -0.26 0.19 0.80 -0.75 4.29 4.27 2bshA1 GLU 67 HB2 -0.23 0.01 -0.00 -0.04 2.09 1.83 2bshA1 GLU 67 HB3 -0.27 -0.01 0.08 -0.04 1.99 1.75 2bshA1 GLU 67 HG2 -0.88 0.01 -0.14 -0.04 2.34 1.29 2bshA1 GLU 67 HG3 -0.33 0.01 0.09 -0.04 2.34 2.07 2bshA1 HIS 68 H -0.47 0.10 0.08 -0.55 8.41 7.57 2bshA1 HIS 68 HA -0.15 0.20 0.65 -0.75 4.63 4.57 2bshA1 HIS 68 HB2 -0.61 -0.09 -0.05 -0.04 3.26 2.47 2bshA1 HIS 68 HB3 -0.35 0.09 -0.08 -0.04 3.20 2.82 2bshA1 HIS 68 HD2 -0.38 -0.11 -0.04 -0.04 6.97 6.40 2bshA1 HIS 68 HE1 -0.01 0.01 -0.05 -0.04 7.75 7.66 2bshA1 TRP 69 H 0.19 0.25 0.00 -0.55 7.97 7.86 2bshA1 TRP 69 HA 0.02 -0.03 0.75 -0.75 4.62 4.62 2bshA1 TRP 69 HB2 0.00 0.03 0.08 -0.04 3.23 3.30 2bshA1 TRP 69 HB3 -0.02 0.02 -0.00 -0.04 3.23 3.19 2bshA1 TRP 69 HD1 -0.00 0.06 -0.20 -0.04 7.22 7.03 2bshA1 TRP 69 HE1 0.02 0.12 -0.11 -0.04 10.20 10.19 2bshA1 TRP 69 HE3 0.01 0.02 0.06 -0.04 7.59 7.64 2bshA1 TRP 69 HZ2 0.12 0.04 -0.03 -0.04 7.44 7.53 2bshA1 TRP 69 HZ3 0.01 0.00 0.04 -0.04 7.13 7.14 2bshA1 TRP 69 HH2 0.03 0.01 -0.00 -0.04 7.19 7.19 2bshA1 PRO 70 HA 0.17 -0.01 0.40 -0.51 4.44 4.49 2bshA1 PRO 70 HB2 0.13 0.07 0.09 -0.04 2.28 2.53 2bshA1 PRO 70 HB3 0.02 0.01 0.22 -0.04 2.02 2.22 2bshA1 PRO 70 HG2 0.06 0.01 -0.09 -0.04 2.03 1.97 2bshA1 PRO 70 HG3 -0.75 0.05 -0.10 -0.04 2.03 1.19 2bshA1 PRO 70 HD2 -0.69 0.11 0.29 -0.04 3.68 3.35 2bshA1 PRO 70 HD3 -0.48 0.06 0.18 -0.04 3.65 3.36 2bshA1 ALA 71 H -0.08 0.02 0.17 -0.55 8.40 7.97 2bshA1 ALA 71 HA -0.20 0.10 0.48 -0.75 4.34 3.98 2bshA1 ALA 71 HB3 -0.15 -0.01 0.03 -0.04 1.41 1.24 2bshA1 HIS 72 H -0.04 0.15 0.16 -0.55 8.41 8.13 2bshA1 HIS 72 HA 0.01 0.31 0.93 -0.75 4.63 5.13 2bshA1 HIS 72 HB2 -0.11 -0.05 0.15 -0.04 3.26 3.21 2bshA1 HIS 72 HB3 -0.05 0.02 -0.02 -0.04 3.20 3.11 2bshA1 HIS 72 HD2 0.27 0.13 -0.54 -0.04 6.97 6.79 2bshA1 HIS 72 HE1 -0.25 0.10 -0.42 -0.04 7.75 7.13 2bshA1 VAL 73 H -0.57 0.69 0.28 -0.55 8.24 8.09 2bshA1 VAL 73 HA -0.34 0.13 0.88 -0.75 4.13 4.05 2bshA1 VAL 73 HB -2.81 -0.03 0.02 -0.04 2.12 -0.73 2bshA1 VAL 73 HG13 -0.26 0.00 -0.18 -0.04 0.97 0.49 2bshA1 VAL 73 HG23 -0.65 0.01 -0.23 -0.04 0.95 0.05 2bshA1 GLN 74 H -0.17 0.16 0.18 -0.55 8.47 8.09 2bshA1 GLN 74 HA -0.09 0.35 1.07 -0.75 4.36 4.94 2bshA1 GLN 74 HB2 -0.08 -0.02 0.08 -0.04 2.15 2.09 2bshA1 GLN 74 HB3 -0.06 -0.07 0.23 -0.04 2.02 2.08 2bshA1 GLN 74 HG2 -0.02 -0.01 -0.10 -0.04 2.40 2.23 2bshA1 GLN 74 HG3 -0.05 0.09 0.03 -0.04 2.39 2.41 2bshA1 GLN 74 HE21 -0.04 0.59 -0.03 -0.04 6.97 7.45 2bshA1 GLN 74 HE22 -0.03 -0.12 -0.09 -0.04 7.69 7.41 2bshA1 GLY 75 H 0.11 0.45 0.22 -0.55 8.43 8.66 2bshA1 GLY 75 HA2 0.14 0.22 0.86 -0.51 4.01 4.72 2bshA1 GLY 75 HA3 0.31 -0.02 0.22 -0.51 4.01 4.01 2bshA1 ARG 76 H 0.12 0.20 0.15 -0.55 8.46 8.38 2bshA1 ARG 76 HA 0.06 0.36 1.07 -0.75 4.34 5.08 2bshA1 ARG 76 HB2 0.05 -0.03 0.11 -0.04 1.90 1.98 2bshA1 ARG 76 HB3 0.03 -0.06 -0.03 -0.04 1.80 1.70 2bshA1 ARG 76 HG2 0.03 0.17 -0.25 -0.04 1.67 1.58 2bshA1 ARG 76 HG3 0.03 0.00 -0.22 -0.04 1.67 1.44 2bshA1 ARG 76 HD2 0.00 0.06 -0.13 -0.04 3.22 3.11 2bshA1 ARG 76 HD3 0.01 -0.03 -0.08 -0.04 3.22 3.09 2bshA1 LEU 77 H 0.07 0.80 0.22 -0.55 8.37 8.92 2bshA1 LEU 77 HA 0.05 0.09 0.75 -0.75 4.35 4.49 2bshA1 LEU 77 HB2 0.13 0.03 -0.17 -0.04 1.64 1.58 2bshA1 LEU 77 HB3 0.14 0.03 -0.01 -0.04 1.64 1.77 2bshA1 LEU 77 HG 0.07 0.01 -0.20 -0.04 1.64 1.48 2bshA1 LEU 77 HD13 0.02 -0.02 0.03 -0.04 0.93 0.92 2bshA1 LEU 77 HD23 0.12 0.00 -0.09 -0.04 0.89 0.88 2bshA1 ASP 78 H 0.03 0.17 0.09 -0.55 8.40 8.14 2bshA1 ASP 78 HA 0.02 0.03 0.33 -0.75 4.63 4.25 2bshA1 ASP 78 HB2 0.04 0.17 -0.21 -0.04 2.71 2.67 2bshA1 ASP 78 HB3 0.02 0.02 0.18 -0.04 2.70 2.88 2bshA1 GLY 79 H 0.02 0.03 -0.29 -0.55 8.43 7.64 2bshA1 GLY 79 HA2 0.01 -0.01 0.24 -0.51 4.01 3.74 2bshA1 GLY 79 HA3 0.01 0.12 0.46 -0.51 4.01 4.09 2bshA1 LYS 80 H 0.03 0.32 -0.26 -0.55 8.42 7.95 2bshA1 LYS 80 HA 0.00 0.16 0.85 -0.75 4.32 4.58 2bshA1 LYS 80 HB2 0.02 0.03 -0.07 -0.04 1.87 1.81 2bshA1 LYS 80 HB3 0.00 0.00 0.01 -0.04 1.79 1.76 2bshA1 LYS 80 HG2 0.00 0.16 -0.42 -0.04 1.46 1.16 2bshA1 LYS 80 HG3 0.01 0.09 -0.23 -0.04 1.46 1.29 2bshA1 LYS 80 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.59 2bshA1 LYS 80 HD3 -0.00 -0.11 -0.16 -0.04 1.68 1.36 2bshA1 LYS 80 HE2 -0.00 0.03 -0.04 -0.04 2.99 2.95 2bshA1 LYS 80 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 2bshA1 SER 81 H -0.01 0.57 0.30 -0.55 8.46 8.77 2bshA1 SER 81 HA 0.02 0.30 0.84 -0.75 4.49 4.90 2bshA1 SER 81 HB2 -0.03 0.10 0.09 -0.04 3.95 4.06 2bshA1 SER 81 HB3 -0.03 0.06 0.00 -0.04 3.93 3.92 2bshA1 ILE 82 H 0.04 0.57 0.35 -0.55 8.25 8.67 2bshA1 ILE 82 HA -0.13 0.06 1.02 -0.75 4.18 4.38 2bshA1 ILE 82 HB -0.14 0.08 0.02 -0.04 1.89 1.81 2bshA1 ILE 82 HG12 0.18 0.02 -0.27 -0.04 1.49 1.38 2bshA1 ILE 82 HG13 0.29 -0.10 -0.23 -0.04 1.21 1.12 2bshA1 ILE 82 HG23 0.12 -0.02 -0.22 -0.04 0.93 0.76 2bshA1 ILE 82 HD13 0.43 -0.00 -0.20 -0.04 0.88 1.07 2bshA1 LEU 83 H -0.19 0.70 0.39 -0.55 8.37 8.73 2bshA1 LEU 83 HA -0.06 0.31 1.02 -0.75 4.35 4.87 2bshA1 LEU 83 HB2 -0.22 0.02 -0.09 -0.04 1.64 1.31 2bshA1 LEU 83 HB3 -0.33 -0.07 -0.00 -0.04 1.64 1.21 2bshA1 LEU 83 HG -0.03 0.00 -0.10 -0.04 1.64 1.47 2bshA1 LEU 83 HD13 -0.11 0.04 -0.25 -0.04 0.93 0.57 2bshA1 LEU 83 HD23 -0.61 -0.00 -0.15 -0.04 0.89 0.09 2bshA1 TRP 84 H -0.10 0.54 0.36 -0.55 7.97 8.22 2bshA1 TRP 84 HA 0.23 0.20 0.70 -0.75 4.62 5.00 2bshA1 TRP 84 HB2 0.17 0.10 0.24 -0.04 3.23 3.70 2bshA1 TRP 84 HB3 0.25 -0.03 -0.02 -0.04 3.23 3.39 2bshA1 TRP 84 HD1 0.12 -0.05 -0.22 -0.04 7.22 7.03 2bshA1 TRP 84 HE1 0.06 -0.03 -0.18 -0.04 10.20 10.02 2bshA1 TRP 84 HE3 0.14 0.06 -0.40 -0.04 7.59 7.36 2bshA1 TRP 84 HZ2 0.04 0.01 -0.09 -0.04 7.44 7.35 2bshA1 TRP 84 HZ3 0.09 -0.03 -0.11 -0.04 7.13 7.04 2bshA1 TRP 84 HH2 0.03 -0.01 -0.08 -0.04 7.19 7.10 2bshA1 SER 85 H 0.37 0.53 0.34 -0.55 8.46 9.16 2bshA1 SER 85 HA 0.39 0.19 0.69 -0.75 4.49 5.01 2bshA1 SER 85 HB2 0.23 -0.02 -0.20 -0.04 3.95 3.93 2bshA1 SER 85 HB3 0.09 -0.09 -0.07 -0.04 3.93 3.82 2bshA1 GLN 86 H 0.51 0.28 0.23 -0.55 8.47 8.94 2bshA1 GLN 86 HA 0.71 0.35 0.86 -0.75 4.36 5.53 2bshA1 GLN 86 HB2 0.45 0.02 0.03 -0.04 2.15 2.61 2bshA1 GLN 86 HB3 0.40 -0.02 -0.12 -0.04 2.02 2.24 2bshA1 GLN 86 HG2 0.52 -0.05 0.04 -0.04 2.40 2.87 2bshA1 GLN 86 HG3 0.38 -0.01 -0.21 -0.04 2.39 2.50 2bshA1 GLN 86 HE21 -0.24 -0.02 -0.08 -0.04 6.97 6.59 2bshA1 GLN 86 HE22 0.02 0.04 -0.11 -0.04 7.69 7.60 2bshA1 GLN 87 H 0.42 0.61 0.36 -0.55 8.47 9.31 2bshA1 GLN 87 HA 0.25 0.02 0.36 -0.75 4.36 4.24 2bshA1 GLN 87 HB2 -0.14 -0.04 0.20 -0.04 2.15 2.12 2bshA1 GLN 87 HB3 -0.31 0.12 0.19 -0.04 2.02 1.98 2bshA1 GLN 87 HG2 -1.61 -0.05 -0.16 -0.04 2.40 0.54 2bshA1 GLN 87 HG3 -0.29 0.09 -0.19 -0.04 2.39 1.96 2bshA1 GLN 87 HE21 -0.62 0.02 0.02 -0.04 6.97 6.35 2bshA1 GLN 87 HE22 -2.52 -0.03 -0.07 -0.04 7.69 5.02 2bshA1 SER 88 H -0.05 0.11 0.16 -0.55 8.46 8.14 2bshA1 SER 88 HA -0.58 0.22 0.68 -0.75 4.49 4.05 2bshA1 SER 88 HB2 -0.78 -0.01 0.13 -0.04 3.95 3.24 2bshA1 SER 88 HB3 -0.23 0.05 0.16 -0.04 3.93 3.87 2bshA1 LEU 89 H -0.26 0.54 0.42 -0.55 8.37 8.53 2bshA1 LEU 89 HA 0.01 0.10 0.41 -0.75 4.35 4.11 2bshA1 LEU 89 HB2 -0.01 -0.04 0.01 -0.04 1.64 1.55 2bshA1 LEU 89 HB3 -0.09 -0.00 0.15 -0.04 1.64 1.65 2bshA1 LEU 89 HG 0.02 0.06 -0.15 -0.04 1.64 1.52 2bshA1 LEU 89 HD13 0.16 0.01 -0.13 -0.04 0.93 0.92 2bshA1 LEU 89 HD23 0.05 -0.03 -0.13 -0.04 0.89 0.74 2bshA1 VAL 90 H -0.17 -0.01 -0.12 -0.55 8.24 7.39 2bshA1 VAL 90 HA -0.05 0.05 0.34 -0.75 4.13 3.71 2bshA1 VAL 90 HB -0.11 -0.01 0.08 -0.04 2.12 2.04 2bshA1 VAL 90 HG13 -0.05 0.01 -0.07 -0.04 0.97 0.82 2bshA1 VAL 90 HG23 -0.13 -0.01 0.09 -0.04 0.95 0.86 2bshA1 GLY 91 H -0.03 0.14 0.22 -0.55 8.43 8.21 2bshA1 GLY 91 HA2 -0.02 -0.03 0.33 -0.51 4.01 3.79 2bshA1 GLY 91 HA3 -0.03 0.04 0.44 -0.51 4.01 3.94 2bshA1 LEU 92 H -0.01 0.59 -0.32 -0.55 8.37 8.08 2bshA1 LEU 92 HA 0.00 0.02 0.74 -0.75 4.35 4.36 2bshA1 LEU 92 HB2 0.00 0.18 0.01 -0.04 1.64 1.79 2bshA1 LEU 92 HB3 0.05 0.02 0.12 -0.04 1.64 1.78 2bshA1 LEU 92 HG 0.13 0.05 -0.17 -0.04 1.64 1.60 2bshA1 LEU 92 HD13 0.05 -0.03 0.01 -0.04 0.93 0.91 2bshA1 LEU 92 HD23 0.22 0.00 -0.13 -0.04 0.89 0.94 2bshA1 ASP 93 H 0.03 0.07 0.17 -0.55 8.40 8.13 2bshA1 ASP 93 HA 0.02 0.26 0.76 -0.75 4.63 4.92 2bshA1 ASP 93 HB2 0.01 -0.07 0.13 -0.04 2.71 2.75 2bshA1 ASP 93 HB3 0.01 0.11 -0.06 -0.04 2.70 2.73 2bshA1 ILE 94 H 0.01 0.13 0.16 -0.55 8.25 8.01 2bshA1 ILE 94 HA 0.02 0.17 0.30 -0.75 4.18 3.91 2bshA1 ILE 94 HB -0.00 0.04 0.10 -0.04 1.89 1.99 2bshA1 ILE 94 HG12 -0.02 0.00 -0.07 -0.04 1.49 1.36 2bshA1 ILE 94 HG13 -0.01 0.02 -0.14 -0.04 1.21 1.05 2bshA1 ILE 94 HG23 0.00 -0.01 0.05 -0.04 0.93 0.94 2bshA1 ILE 94 HD13 -0.04 0.03 -0.00 -0.04 0.88 0.83 2bshA1 ASP 95 H 0.02 -0.00 -0.03 -0.55 8.40 7.84 2bshA1 ASP 95 HA 0.03 0.11 0.44 -0.75 4.63 4.45 2bshA1 ASP 95 HB2 0.03 -0.08 0.07 -0.04 2.71 2.69 2bshA1 ASP 95 HB3 0.03 0.04 -0.03 -0.04 2.70 2.70 2bshA1 GLU 96 H 0.05 -0.00 -0.31 -0.55 8.60 7.79 2bshA1 GLU 96 HA 0.09 0.06 0.36 -0.75 4.29 4.05 2bshA1 GLU 96 HB2 0.04 -0.04 0.09 -0.04 2.09 2.13 2bshA1 GLU 96 HB3 0.06 0.04 0.15 -0.04 1.99 2.20 2bshA1 GLU 96 HG2 0.00 0.03 0.06 -0.04 2.34 2.39 2bshA1 GLU 96 HG3 0.03 0.02 0.09 -0.04 2.34 2.44 2bshA1 GLN 98 HA -0.00 -0.11 0.33 -0.75 4.36 3.82 2bshA1 GLN 98 HB2 -0.01 0.02 0.11 -0.04 2.15 2.23 2bshA1 GLN 98 HB3 0.03 0.07 0.11 -0.04 2.02 2.19 2bshA1 GLN 98 HG2 0.02 -0.05 -0.33 -0.04 2.40 2.00 2bshA1 GLN 98 HG3 -0.04 -0.04 -0.02 -0.04 2.39 2.25 2bshA1 GLN 98 HE21 -0.01 0.03 -0.05 -0.04 6.97 6.91 2bshA1 GLN 98 HE22 -0.00 -0.04 -0.07 -0.04 7.69 7.53 2bshA1 ALA 99 H 0.11 0.62 -0.55 -0.55 8.40 8.03 2bshA1 ALA 99 HA 0.11 -0.01 0.42 -0.75 4.34 4.10 2bshA1 ALA 99 HB3 0.12 0.00 0.08 -0.04 1.41 1.57 2bshA1 TRP 100 H 0.34 0.76 0.22 -0.55 7.97 8.74 2bshA1 TRP 100 HA 0.15 0.03 0.45 -0.75 4.62 4.50 2bshA1 TRP 100 HB2 0.10 0.09 0.14 -0.04 3.23 3.51 2bshA1 TRP 100 HB3 0.07 0.01 0.03 -0.04 3.23 3.30 2bshA1 TRP 100 HD1 0.24 -0.03 -0.06 -0.04 7.22 7.32 2bshA1 TRP 100 HE1 0.13 0.02 -0.19 -0.04 10.20 10.12 2bshA1 TRP 100 HE3 0.07 0.05 -0.16 -0.04 7.59 7.51 2bshA1 TRP 100 HZ2 0.07 -0.12 -0.64 -0.04 7.44 6.71 2bshA1 TRP 100 HZ3 0.10 -0.01 -0.16 -0.04 7.13 7.02 2bshA1 TRP 100 HH2 0.12 0.19 -0.17 -0.04 7.19 7.29 2bshA1 LEU 101 H 0.11 0.23 -0.21 -0.55 8.37 7.96 2bshA1 LEU 101 HA -0.18 -0.00 0.30 -0.75 4.35 3.71 2bshA1 LEU 101 HB2 -0.12 0.01 0.01 -0.04 1.64 1.49 2bshA1 LEU 101 HB3 -0.05 0.15 0.06 -0.04 1.64 1.76 2bshA1 LEU 101 HG 0.09 -0.04 -0.19 -0.04 1.64 1.46 2bshA1 LEU 101 HD13 0.23 -0.01 -0.07 -0.04 0.93 1.03 2bshA1 LEU 101 HD23 -0.37 0.01 -0.11 -0.04 0.89 0.39 2bshA1 GLU 102 H 0.08 0.64 -0.22 -0.55 8.60 8.56 2bshA1 GLU 102 HA 0.06 -0.03 0.40 -0.75 4.29 3.96 2bshA1 GLU 102 HB2 0.09 0.13 0.18 -0.04 2.09 2.45 2bshA1 GLU 102 HB3 0.07 -0.07 0.00 -0.04 1.99 1.95 2bshA1 GLU 102 HG2 0.03 -0.07 0.01 -0.04 2.34 2.27 2bshA1 GLU 102 HG3 0.02 0.09 0.04 -0.04 2.34 2.44 2bshA1 ARG 103 H 0.20 0.66 -0.08 -0.55 8.46 8.69 2bshA1 ARG 103 HA 0.17 -0.01 0.37 -0.75 4.34 4.12 2bshA1 ARG 103 HB2 0.44 0.12 0.09 -0.04 1.90 2.50 2bshA1 ARG 103 HB3 0.36 -0.07 -0.04 -0.04 1.80 2.01 2bshA1 ARG 103 HG2 0.21 -0.07 0.03 -0.04 1.67 1.80 2bshA1 ARG 103 HG3 0.24 0.23 0.04 -0.04 1.67 2.14 2bshA1 ARG 103 HD2 0.29 -0.05 -0.00 -0.04 3.22 3.43 2bshA1 ARG 103 HD3 0.21 -0.04 -0.01 -0.04 3.22 3.34 2bshA1 PHE 104 H 0.22 0.69 -0.18 -0.55 8.34 8.51 2bshA1 PHE 104 HA -0.52 -0.00 0.36 -0.75 4.62 3.70 2bshA1 PHE 104 HB2 -0.36 0.09 0.01 -0.04 3.15 2.85 2bshA1 PHE 104 HB3 -0.23 0.07 0.10 -0.04 3.06 2.96 2bshA1 PHE 104 HD2 -0.60 0.02 -0.16 -0.04 7.28 6.50 2bshA1 PHE 104 HE2 -0.18 0.01 -0.37 -0.04 7.38 6.80 2bshA1 PHE 104 HZ -0.08 0.22 -0.48 -0.04 7.32 6.95 2bshA1 ILE 105 H 0.07 0.80 -0.04 -0.55 8.25 8.53 2bshA1 ILE 105 HA -0.14 -0.03 0.38 -0.75 4.18 3.64 2bshA1 ILE 105 HB 0.04 0.15 0.12 -0.04 1.89 2.16 2bshA1 ILE 105 HG12 0.06 -0.07 -0.05 -0.04 1.49 1.39 2bshA1 ILE 105 HG13 0.13 0.05 0.01 -0.04 1.21 1.36 2bshA1 ILE 105 HG23 0.01 -0.03 -0.16 -0.04 0.93 0.72 2bshA1 ILE 105 HD13 0.17 -0.01 -0.12 -0.04 0.88 0.87 2bshA1 ASP 106 H 0.02 0.62 -0.19 -0.55 8.40 8.30 2bshA1 ASP 106 HA -0.01 -0.00 0.41 -0.75 4.63 4.28 2bshA1 ASP 106 HB2 0.04 0.03 0.10 -0.04 2.71 2.85 2bshA1 ASP 106 HB3 0.06 0.11 0.12 -0.04 2.70 2.95 2bshA1 ASP 107 H -0.05 0.53 -0.25 -0.55 8.40 8.08 2bshA1 ASP 107 HA -0.01 -0.00 0.48 -0.75 4.63 4.34 2bshA1 ASP 107 HB2 -0.01 0.07 0.11 -0.04 2.71 2.84 2bshA1 ASP 107 HB3 -0.20 0.09 0.14 -0.04 2.70 2.69 2bshA1 ILE 108 H -0.32 0.64 -0.06 -0.55 8.25 7.96 2bshA1 ILE 108 HA -0.24 0.02 0.37 -0.75 4.18 3.57 2bshA1 ILE 108 HB -0.25 0.08 0.08 -0.04 1.89 1.77 2bshA1 ILE 108 HG12 -0.50 -0.03 -0.09 -0.04 1.49 0.83 2bshA1 ILE 108 HG13 -0.83 0.08 -0.03 -0.04 1.21 0.38 2bshA1 ILE 108 HG23 -0.17 -0.01 -0.18 -0.04 0.93 0.53 2bshA1 ILE 108 HD13 -0.58 -0.04 -0.19 -0.04 0.88 0.03 2bshA1 GLU 109 H -0.10 0.59 -0.26 -0.55 8.60 8.28 2bshA1 GLU 109 HA -0.06 -0.01 0.31 -0.75 4.29 3.78 2bshA1 GLU 109 HB2 -0.03 0.15 0.18 -0.04 2.09 2.34 2bshA1 GLU 109 HB3 -0.02 -0.07 -0.07 -0.04 1.99 1.79 2bshA1 GLU 109 HG2 -0.02 -0.06 -0.00 -0.04 2.34 2.22 2bshA1 GLU 109 HG3 -0.04 0.07 0.02 -0.04 2.34 2.36 2bshA1 GLN 110 H -0.04 0.51 -0.15 -0.55 8.47 8.25 2bshA1 GLN 110 HA -0.02 -0.05 0.44 -0.75 4.36 3.98 2bshA1 GLN 110 HB2 -0.01 0.08 0.11 -0.04 2.15 2.29 2bshA1 GLN 110 HB3 -0.01 -0.07 0.05 -0.04 2.02 1.95 2bshA1 GLN 110 HG2 0.00 -0.10 0.04 -0.04 2.40 2.29 2bshA1 GLN 110 HG3 -0.00 0.47 0.17 -0.04 2.39 2.98 2bshA1 GLN 110 HE21 0.04 -0.04 -0.04 -0.04 6.97 6.89 2bshA1 GLN 110 HE22 0.02 -0.03 -0.02 -0.04 7.69 7.62 2bshA1 ARG 111 H -0.07 0.62 -0.17 -0.55 8.46 8.29 2bshA1 ARG 111 HA -0.04 0.03 0.39 -0.75 4.34 3.96 2bshA1 ARG 111 HB2 -0.10 0.05 0.04 -0.04 1.90 1.86 2bshA1 ARG 111 HB3 -0.07 -0.03 0.01 -0.04 1.80 1.67 2bshA1 ARG 111 HG2 -0.04 -0.05 -0.02 -0.04 1.67 1.53 2bshA1 ARG 111 HG3 -0.07 0.23 0.04 -0.04 1.67 1.83 2bshA1 ARG 111 HD2 -0.11 -0.03 -0.12 -0.04 3.22 2.92 2bshA1 ARG 111 HD3 -0.06 0.00 -0.06 -0.04 3.22 3.06 2bshA1 LYS 112 H -0.06 0.37 -0.32 -0.55 8.42 7.85 2bshA1 LYS 112 HA -0.05 0.15 0.77 -0.75 4.32 4.43 2bshA1 LYS 112 HB2 -0.06 0.05 0.09 -0.04 1.87 1.91 2bshA1 LYS 112 HB3 -0.06 -0.12 0.07 -0.04 1.79 1.64 2bshA1 LYS 112 HG2 -0.06 0.12 0.09 -0.04 1.46 1.57 2bshA1 LYS 112 HG3 -0.09 0.02 0.01 -0.04 1.46 1.36 2bshA1 LYS 112 HD2 -0.08 -0.06 -0.11 -0.04 1.69 1.41 2bshA1 LYS 112 HD3 -0.05 -0.08 -0.03 -0.04 1.68 1.47 2bshA1 LYS 112 HE2 -0.10 -0.02 0.13 -0.04 2.99 2.96 2bshA1 LYS 112 HE3 -0.07 -0.08 0.02 -0.04 2.99 2.82 2bshA1 GLU 113 H -0.04 0.28 -0.27 -0.55 8.60 8.03 2bshA1 GLU 113 HA -0.04 0.03 0.40 -0.75 4.29 3.93 2bshA1 GLU 113 HB2 -0.02 0.05 0.10 -0.04 2.09 2.17 2bshA1 GLU 113 HB3 -0.02 -0.14 0.11 -0.04 1.99 1.90 2bshA1 GLU 113 HG2 -0.03 0.53 0.19 -0.04 2.34 2.99 2bshA1 GLU 113 HG3 -0.02 -0.10 0.05 -0.04 2.34 2.23 2bshA1 PRO 114 HA -0.00 0.17 0.25 -0.51 4.44 4.35 2bshA1 PRO 114 HB2 0.00 -0.01 -0.00 -0.04 2.28 2.22 2bshA1 PRO 114 HB3 -0.01 0.04 0.10 -0.04 2.02 2.11 2bshA1 PRO 114 HG2 -0.01 -0.02 0.07 -0.04 2.03 2.03 2bshA1 PRO 114 HG3 -0.01 0.02 0.09 -0.04 2.03 2.09 2bshA1 PRO 114 HD2 -0.02 0.05 0.22 -0.04 3.68 3.89 2bshA1 PRO 114 HD3 -0.03 0.18 0.22 -0.04 3.65 3.99 2bshA1 GLN 115 H -0.01 0.07 -0.34 -0.55 8.47 7.65 2bshA1 GLN 115 HA 0.01 -0.01 0.38 -0.75 4.36 3.98 2bshA1 GLN 115 HB2 -0.01 0.05 0.01 -0.04 2.15 2.16 2bshA1 GLN 115 HB3 -0.00 -0.00 0.03 -0.04 2.02 2.01 2bshA1 GLN 115 HG2 -0.00 -0.00 0.02 -0.04 2.40 2.37 2bshA1 GLN 115 HG3 -0.00 -0.02 0.03 -0.04 2.39 2.36 2bshA1 GLN 115 HE21 -0.01 0.00 0.01 -0.04 6.97 6.93 2bshA1 GLN 115 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 2bshA1 ASN 116 H -0.01 0.53 -0.50 -0.55 8.53 8.00 2bshA1 ASN 116 HA -0.00 0.04 0.64 -0.75 4.76 4.68 2bshA1 ASN 116 HB2 -0.02 -0.02 0.10 -0.04 2.88 2.90 2bshA1 ASN 116 HB3 -0.02 0.26 0.18 -0.04 2.79 3.17 2bshA1 ASN 116 HD21 -0.03 -0.09 0.03 -0.04 7.03 6.89 2bshA1 ASN 116 HD22 -0.04 0.50 0.24 -0.04 7.74 8.40 2bshA1 THR 117 H 0.03 0.15 -0.09 -0.55 8.28 7.83 2bshA1 THR 117 HA 0.03 0.22 0.12 -0.75 4.39 4.01 2bshA1 THR 117 HB 0.20 -0.07 0.11 -0.04 4.32 4.52 2bshA1 THR 117 HG23 0.06 0.13 0.05 -0.04 1.22 1.42 2bshA1 LYS 118 H -0.03 0.16 0.19 -0.55 8.42 8.18 2bshA1 LYS 118 HA -0.10 0.14 0.19 -0.75 4.32 3.79 2bshA1 LYS 118 HB2 -0.16 0.24 0.18 -0.04 1.87 2.09 2bshA1 LYS 118 HB3 -0.49 -0.14 0.03 -0.04 1.79 1.15 2bshA1 LYS 118 HG2 -0.33 -0.05 -0.14 -0.04 1.46 0.90 2bshA1 LYS 118 HG3 -0.17 0.05 -0.14 -0.04 1.46 1.16 2bshA1 LYS 118 HD2 -0.19 0.03 0.02 -0.04 1.69 1.51 2bshA1 LYS 118 HD3 -0.41 -0.06 -0.04 -0.04 1.68 1.13 2bshA1 LYS 118 HE2 -0.17 -0.03 -0.03 -0.04 2.99 2.72 2bshA1 LYS 118 HE3 -0.13 0.02 -0.03 -0.04 2.99 2.81 2bshA1 PHE 119 H 0.12 -0.04 -0.40 -0.55 8.34 7.47 2bshA1 PHE 119 HA -0.01 0.06 0.42 -0.75 4.62 4.33 2bshA1 PHE 119 HB2 -0.01 -0.05 0.03 -0.04 3.15 3.08 2bshA1 PHE 119 HB3 -0.01 -0.00 0.04 -0.04 3.06 3.04 2bshA1 PHE 119 HD2 -0.01 -0.00 0.02 -0.04 7.28 7.25 2bshA1 PHE 119 HE2 -0.01 0.00 -0.00 -0.04 7.38 7.33 2bshA1 PHE 119 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.26 2bshA1 GLN 120 H 0.11 -0.04 -0.11 -0.55 8.47 7.89 2bshA1 GLN 120 HA 0.00 0.11 -0.12 -0.75 4.36 3.60 2bshA1 GLN 120 HB2 0.03 -0.10 0.09 -0.04 2.15 2.13 2bshA1 GLN 120 HB3 0.01 0.07 -0.07 -0.04 2.02 1.99 2bshA1 GLN 120 HG2 0.00 0.11 -0.39 -0.04 2.40 2.07 2bshA1 GLN 120 HG3 0.01 -0.11 -0.02 -0.04 2.39 2.23 2bshA1 GLN 120 HE21 -0.02 0.20 0.05 -0.04 6.97 7.16 2bshA1 GLN 120 HE22 -0.01 -0.00 0.00 -0.04 7.69 7.64 2bshA1 PRO 121 HA 0.07 -0.09 0.21 -0.51 4.44 4.13 2bshA1 PRO 121 HB2 0.02 -0.16 0.07 -0.04 2.28 2.17 2bshA1 PRO 121 HB3 0.04 0.04 0.18 -0.04 2.02 2.24 2bshA1 PRO 121 HG2 0.01 -0.02 0.09 -0.04 2.03 2.06 2bshA1 PRO 121 HG3 0.01 0.28 0.24 -0.04 2.03 2.53 2bshA1 PRO 121 HD2 0.00 0.20 0.67 -0.04 3.68 4.52 2bshA1 PRO 121 HD3 0.02 -0.25 0.19 -0.04 3.65 3.57 2bshA1 ASN 122 H 0.02 0.12 -0.02 -0.55 8.53 8.10 2bshA1 ASN 122 HA 0.02 0.11 0.12 -0.75 4.76 4.26 2bshA1 ASN 122 HB2 0.09 -0.05 -0.39 -0.04 2.88 2.49 2bshA1 ASN 122 HB3 0.04 0.02 -0.05 -0.04 2.79 2.76 2bshA1 ASN 122 HD21 0.05 -0.05 -0.00 -0.04 7.03 6.99 2bshA1 ASN 122 HD22 0.08 0.44 -0.09 -0.04 7.74 8.13