============================================================================= 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. TRP 14 1.040 -1.698 0.079 36.412 -99.200 -91.000 TRP6 14 1.020 -1.495 2.228 35.438 -99.200 -91.000 HIS 20 0.900 -6.417 7.735 43.577 -99.200 -91.000 TYR 24 0.840 -3.262 8.454 39.664 -99.200 -91.000 PHE 33 1.000 -6.180 15.255 24.519 -99.200 -91.000 PHE 36 1.000 4.410 16.172 24.129 -99.200 -91.000 TYR 42 0.840 -4.030 11.065 15.718 -99.200 -91.000 PHE 43 1.000 -8.218 11.664 21.571 -99.200 -91.000 HIS 45 0.900 -13.615 11.669 18.367 -99.200 -91.000 PHE 46 1.000 -13.185 11.991 23.091 -99.200 -91.000 HIS 50 0.900 -9.366 21.091 34.196 -99.200 -91.000 HIS 58 0.900 -9.617 7.640 25.076 -99.200 -91.000 HIS 72 0.900 -4.837 -10.439 31.689 -99.200 -91.000 HIS 87 0.900 -5.670 1.992 19.748 -99.200 -91.000 HIS 89 0.900 -6.911 -3.971 11.222 -99.200 -91.000 PHE 98 1.000 -0.032 4.113 19.883 -99.200 -91.000 HIS 103 0.900 7.403 13.093 28.767 -99.200 -91.000 HIS 112 0.900 -1.732 12.109 40.824 -99.200 -91.000 PHE 117 1.000 8.456 7.972 37.810 -99.200 -91.000 HIS 122 0.900 11.696 7.726 34.528 -99.200 -91.000 PHE 128 1.000 3.003 -1.933 31.221 -99.200 -91.000 TYR 140 0.840 -0.998 1.648 13.775 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dutA1 VAL 1 HA -0.01 -0.02 0.12 -0.75 4.13 3.47 3dutA1 VAL 1 HB 0.00 -0.11 0.12 -0.04 2.12 2.09 3dutA1 VAL 1 HG13 -0.01 0.01 0.02 -0.04 0.97 0.95 3dutA1 VAL 1 HG23 -0.00 -0.01 -0.19 -0.04 0.95 0.71 3dutA1 LEU 2 H 0.01 0.17 0.07 -0.55 8.37 8.08 3dutA1 LEU 2 HA 0.02 0.14 1.02 -0.75 4.35 4.77 3dutA1 LEU 2 HB2 0.04 0.03 0.09 -0.04 1.64 1.76 3dutA1 LEU 2 HB3 0.04 -0.03 -0.04 -0.04 1.64 1.57 3dutA1 LEU 2 HG 0.04 -0.06 -0.24 -0.04 1.64 1.34 3dutA1 LEU 2 HD13 0.16 0.01 -0.03 -0.04 0.93 1.03 3dutA1 LEU 2 HD23 0.07 0.06 -0.23 -0.04 0.89 0.75 3dutA1 SER 3 H 0.01 0.11 0.15 -0.55 8.46 8.18 3dutA1 SER 3 HA 0.00 0.24 0.56 -0.75 4.49 4.54 3dutA1 SER 3 HB2 -0.00 0.04 0.17 -0.04 3.95 4.13 3dutA1 SER 3 HB3 0.00 0.16 0.12 -0.04 3.93 4.17 3dutA1 PRO 4 HA -0.00 0.13 0.50 -0.51 4.44 4.56 3dutA1 PRO 4 HB2 -0.00 0.01 0.04 -0.04 2.28 2.29 3dutA1 PRO 4 HB3 -0.00 0.08 0.11 -0.04 2.02 2.16 3dutA1 PRO 4 HG2 -0.00 0.07 0.11 -0.04 2.03 2.16 3dutA1 PRO 4 HG3 0.00 0.10 0.11 -0.04 2.03 2.20 3dutA1 PRO 4 HD2 -0.00 0.07 0.25 -0.04 3.68 3.96 3dutA1 PRO 4 HD3 0.00 0.23 0.21 -0.04 3.65 4.05 3dutA1 ALA 5 H -0.00 0.11 -0.26 -0.55 8.40 7.70 3dutA1 ALA 5 HA -0.01 0.12 0.36 -0.75 4.34 4.06 3dutA1 ALA 5 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 3dutA1 ASP 6 H 0.00 0.04 -0.14 -0.55 8.40 7.75 3dutA1 ASP 6 HA -0.00 0.04 0.46 -0.75 4.63 4.38 3dutA1 ASP 6 HB2 0.02 0.04 0.12 -0.04 2.71 2.84 3dutA1 ASP 6 HB3 0.03 0.07 0.06 -0.04 2.70 2.81 3dutA1 LYS 7 H -0.00 0.49 -0.38 -0.55 8.42 7.97 3dutA1 LYS 7 HA -0.05 0.03 0.39 -0.75 4.32 3.94 3dutA1 LYS 7 HB2 -0.01 0.06 0.12 -0.04 1.87 2.00 3dutA1 LYS 7 HB3 -0.02 -0.01 -0.01 -0.04 1.79 1.71 3dutA1 LYS 7 HG2 0.00 -0.02 -0.05 -0.04 1.46 1.36 3dutA1 LYS 7 HG3 0.01 0.03 -0.13 -0.04 1.46 1.33 3dutA1 LYS 7 HD2 0.00 -0.04 -0.13 -0.04 1.69 1.48 3dutA1 LYS 7 HD3 0.01 -0.05 -0.12 -0.04 1.68 1.48 3dutA1 LYS 7 HE2 0.03 0.05 -0.09 -0.04 2.99 2.94 3dutA1 LYS 7 HE3 0.02 0.08 -0.13 -0.04 2.99 2.92 3dutA1 THR 8 H -0.01 0.55 -0.02 -0.55 8.28 8.26 3dutA1 THR 8 HA -0.01 0.03 0.49 -0.75 4.39 4.15 3dutA1 THR 8 HB -0.01 0.07 0.18 -0.04 4.32 4.52 3dutA1 THR 8 HG23 -0.00 -0.01 -0.10 -0.04 1.22 1.06 3dutA1 ASN 9 H -0.01 0.56 -0.13 -0.55 8.53 8.40 3dutA1 ASN 9 HA -0.00 0.01 0.38 -0.75 4.76 4.40 3dutA1 ASN 9 HB2 -0.01 0.08 0.15 -0.04 2.88 3.06 3dutA1 ASN 9 HB3 -0.00 -0.05 -0.01 -0.04 2.79 2.68 3dutA1 ASN 9 HD21 -0.01 -0.07 -0.12 -0.04 7.03 6.79 3dutA1 ASN 9 HD22 -0.01 -0.00 -0.09 -0.04 7.74 7.59 3dutA1 VAL 10 H -0.05 0.63 -0.08 -0.55 8.24 8.19 3dutA1 VAL 10 HA -0.05 -0.00 0.55 -0.75 4.13 3.88 3dutA1 VAL 10 HB -0.21 0.13 0.18 -0.04 2.12 2.18 3dutA1 VAL 10 HG13 -0.86 -0.01 -0.11 -0.04 0.97 -0.05 3dutA1 VAL 10 HG23 -0.11 -0.02 -0.06 -0.04 0.95 0.73 3dutA1 LYS 11 H -0.06 0.67 -0.01 -0.55 8.42 8.46 3dutA1 LYS 11 HA 0.02 0.00 0.38 -0.75 4.32 3.97 3dutA1 LYS 11 HB2 -0.01 0.09 0.14 -0.04 1.87 2.05 3dutA1 LYS 11 HB3 0.00 -0.05 0.02 -0.04 1.79 1.72 3dutA1 LYS 11 HG2 -0.05 0.00 0.03 -0.04 1.46 1.41 3dutA1 LYS 11 HG3 -0.06 0.30 0.16 -0.04 1.46 1.81 3dutA1 LYS 11 HD2 -0.02 -0.05 -0.09 -0.04 1.69 1.49 3dutA1 LYS 11 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.57 3dutA1 LYS 11 HE2 -0.03 0.02 -0.00 -0.04 2.99 2.94 3dutA1 LYS 11 HE3 -0.04 0.02 0.01 -0.04 2.99 2.94 3dutA1 ALA 12 H 0.01 0.48 -0.23 -0.55 8.40 8.12 3dutA1 ALA 12 HA 0.02 0.02 0.31 -0.75 4.34 3.93 3dutA1 ALA 12 HB3 0.02 0.01 0.11 -0.04 1.41 1.50 3dutA1 ALA 13 H 0.06 0.53 -0.12 -0.55 8.40 8.32 3dutA1 ALA 13 HA 0.07 0.02 0.34 -0.75 4.34 4.02 3dutA1 ALA 13 HB3 0.13 0.00 0.07 -0.04 1.41 1.58 3dutA1 TRP 14 H 0.25 0.80 0.02 -0.55 7.97 8.49 3dutA1 TRP 14 HA 0.04 0.01 0.43 -0.75 4.62 4.34 3dutA1 TRP 14 HB2 -0.08 0.02 0.10 -0.04 3.23 3.23 3dutA1 TRP 14 HB3 -0.06 0.06 0.01 -0.04 3.23 3.19 3dutA1 TRP 14 HD1 -0.01 0.03 -0.10 -0.04 7.22 7.10 3dutA1 TRP 14 HE1 0.04 -0.02 -0.03 -0.04 10.20 10.14 3dutA1 TRP 14 HE3 0.08 0.01 -0.05 -0.04 7.59 7.59 3dutA1 TRP 14 HZ2 0.07 0.04 0.03 -0.04 7.44 7.54 3dutA1 TRP 14 HZ3 0.12 0.01 -0.07 -0.04 7.13 7.15 3dutA1 TRP 14 HH2 0.10 -0.01 -0.05 -0.04 7.19 7.18 3dutA1 GLY 15 H 0.10 0.49 -0.46 -0.55 8.43 8.01 3dutA1 GLY 15 HA2 0.00 -0.04 0.41 -0.51 4.01 3.88 3dutA1 GLY 15 HA3 0.02 0.13 0.31 -0.51 4.01 3.95 3dutA1 LYS 16 H -0.03 0.39 -0.35 -0.55 8.42 7.87 3dutA1 LYS 16 HA -0.05 0.03 0.42 -0.75 4.32 3.97 3dutA1 LYS 16 HB2 -0.00 0.16 0.15 -0.04 1.87 2.14 3dutA1 LYS 16 HB3 -0.02 -0.04 0.04 -0.04 1.79 1.73 3dutA1 LYS 16 HG2 -0.00 0.06 0.01 -0.04 1.46 1.49 3dutA1 LYS 16 HG3 0.00 -0.07 0.02 -0.04 1.46 1.38 3dutA1 LYS 16 HD2 -0.01 -0.04 0.03 -0.04 1.69 1.64 3dutA1 LYS 16 HD3 -0.03 0.04 0.07 -0.04 1.68 1.73 3dutA1 LYS 16 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 3dutA1 LYS 16 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 3dutA1 VAL 17 H -0.30 0.30 -0.53 -0.55 8.24 7.16 3dutA1 VAL 17 HA -0.25 0.03 0.47 -0.75 4.13 3.62 3dutA1 VAL 17 HB -1.24 0.24 0.16 -0.04 2.12 1.23 3dutA1 VAL 17 HG13 -0.80 -0.02 -0.25 -0.04 0.97 -0.15 3dutA1 VAL 17 HG23 -0.81 0.00 0.01 -0.04 0.95 0.11 3dutA1 GLY 18 H -0.34 0.33 -0.10 -0.55 8.43 7.78 3dutA1 GLY 18 HA2 -0.13 0.06 0.32 -0.51 4.01 3.74 3dutA1 GLY 18 HA3 -0.11 0.03 0.26 -0.51 4.01 3.69 3dutA1 ALA 19 H -0.10 0.20 0.20 -0.55 8.40 8.14 3dutA1 ALA 19 HA -0.14 0.06 0.46 -0.75 4.34 3.98 3dutA1 ALA 19 HB3 -0.16 0.02 0.16 -0.04 1.41 1.38 3dutA1 HIS 20 H -0.21 0.64 -0.50 -0.55 8.41 7.79 3dutA1 HIS 20 HA -0.33 0.10 0.72 -0.75 4.63 4.37 3dutA1 HIS 20 HB2 -1.19 0.23 0.09 -0.04 3.26 2.36 3dutA1 HIS 20 HB3 -1.29 -0.15 0.17 -0.04 3.20 1.89 3dutA1 HIS 20 HD2 -0.24 0.16 0.05 -0.04 6.97 6.90 3dutA1 HIS 20 HE1 -0.03 -0.01 0.00 -0.04 7.75 7.67 3dutA1 ALA 21 H -0.21 0.25 -0.55 -0.55 8.40 7.35 3dutA1 ALA 21 HA -0.17 0.06 0.15 -0.75 4.34 3.63 3dutA1 ALA 21 HB3 -0.01 0.03 0.02 -0.04 1.41 1.42 3dutA1 GLY 22 H -0.05 0.17 -0.03 -0.55 8.43 7.97 3dutA1 GLY 22 HA2 0.02 0.02 0.27 -0.51 4.01 3.81 3dutA1 GLY 22 HA3 -0.01 0.08 0.27 -0.51 4.01 3.83 3dutA1 GLU 23 H -0.08 0.13 -0.36 -0.55 8.60 7.75 3dutA1 GLU 23 HA 0.04 0.02 0.41 -0.75 4.29 4.00 3dutA1 GLU 23 HB2 -0.03 -0.03 0.08 -0.04 2.09 2.08 3dutA1 GLU 23 HB3 -0.07 0.14 0.13 -0.04 1.99 2.14 3dutA1 GLU 23 HG2 0.15 -0.02 -0.20 -0.04 2.34 2.23 3dutA1 GLU 23 HG3 0.08 -0.03 0.00 -0.04 2.34 2.35 3dutA1 TYR 24 H -0.04 0.72 0.03 -0.55 8.29 8.45 3dutA1 TYR 24 HA -0.09 0.04 0.55 -0.75 4.56 4.30 3dutA1 TYR 24 HB2 -0.11 0.07 0.01 -0.04 3.06 2.99 3dutA1 TYR 24 HB3 -0.06 -0.04 -0.09 -0.04 2.98 2.75 3dutA1 TYR 24 HD2 -0.32 -0.10 -0.12 -0.04 7.15 6.56 3dutA1 TYR 24 HE2 -0.53 0.01 -0.03 -0.04 6.85 6.25 3dutA1 GLY 25 H 0.12 0.76 -0.05 -0.55 8.43 8.71 3dutA1 GLY 25 HA2 0.12 0.00 0.56 -0.51 4.01 4.18 3dutA1 GLY 25 HA3 0.09 0.23 0.32 -0.51 4.01 4.13 3dutA1 ALA 26 H 0.06 0.64 -0.19 -0.55 8.40 8.37 3dutA1 ALA 26 HA 0.05 0.03 0.39 -0.75 4.34 4.07 3dutA1 ALA 26 HB3 0.06 0.01 0.08 -0.04 1.41 1.52 3dutA1 GLU 27 H 0.08 0.67 -0.06 -0.55 8.60 8.74 3dutA1 GLU 27 HA 0.06 -0.02 0.51 -0.75 4.29 4.08 3dutA1 GLU 27 HB2 0.10 0.06 0.14 -0.04 2.09 2.35 3dutA1 GLU 27 HB3 0.06 0.09 0.16 -0.04 1.99 2.26 3dutA1 GLU 27 HG2 0.01 -0.01 -0.24 -0.04 2.34 2.05 3dutA1 GLU 27 HG3 0.04 -0.07 0.03 -0.04 2.34 2.31 3dutA1 ALA 28 H 0.03 0.60 -0.20 -0.55 8.40 8.28 3dutA1 ALA 28 HA -0.03 0.06 0.39 -0.75 4.34 4.00 3dutA1 ALA 28 HB3 0.02 0.02 0.01 -0.04 1.41 1.42 3dutA1 LEU 29 H -0.06 0.54 -0.25 -0.55 8.37 8.06 3dutA1 LEU 29 HA -0.38 -0.01 0.32 -0.75 4.35 3.53 3dutA1 LEU 29 HB2 -0.06 0.14 0.20 -0.04 1.64 1.88 3dutA1 LEU 29 HB3 -0.34 -0.07 -0.02 -0.04 1.64 1.17 3dutA1 LEU 29 HG -0.06 0.12 0.04 -0.04 1.64 1.69 3dutA1 LEU 29 HD13 0.09 -0.02 -0.12 -0.04 0.93 0.84 3dutA1 LEU 29 HD23 -0.12 -0.02 -0.04 -0.04 0.89 0.67 3dutA1 GLU 30 H -0.05 0.65 -0.06 -0.55 8.60 8.59 3dutA1 GLU 30 HA 0.09 -0.01 0.46 -0.75 4.29 4.08 3dutA1 GLU 30 HB2 0.11 -0.03 0.10 -0.04 2.09 2.24 3dutA1 GLU 30 HB3 0.04 0.12 0.16 -0.04 1.99 2.27 3dutA1 GLU 30 HG2 0.03 0.01 -0.18 -0.04 2.34 2.16 3dutA1 GLU 30 HG3 0.12 -0.04 0.02 -0.04 2.34 2.40 3dutA1 ARG 31 H -0.05 0.69 -0.11 -0.55 8.46 8.44 3dutA1 ARG 31 HA -0.05 -0.02 0.49 -0.75 4.34 4.01 3dutA1 ARG 31 HB2 -0.05 0.14 0.16 -0.04 1.90 2.11 3dutA1 ARG 31 HB3 -0.05 -0.07 0.01 -0.04 1.80 1.65 3dutA1 ARG 31 HG2 -0.06 -0.06 0.02 -0.04 1.67 1.53 3dutA1 ARG 31 HG3 -0.04 0.19 0.06 -0.04 1.67 1.85 3dutA1 ARG 31 HD2 -0.06 0.05 -0.04 -0.04 3.22 3.13 3dutA1 ARG 31 HD3 -0.09 -0.04 -0.03 -0.04 3.22 3.01 3dutA1 MET 32 H -0.13 0.58 -0.24 -0.55 8.47 8.14 3dutA1 MET 32 HA 0.21 -0.02 0.41 -0.75 4.52 4.37 3dutA1 MET 32 HB2 -0.03 0.01 0.04 -0.04 2.15 2.13 3dutA1 MET 32 HB3 -0.37 0.14 0.14 -0.04 2.03 1.90 3dutA1 MET 32 HG2 0.10 0.02 -0.29 -0.04 2.63 2.40 3dutA1 MET 32 HG3 0.20 -0.07 -0.10 -0.04 2.56 2.55 3dutA1 MET 32 HE3 -0.18 0.01 -0.08 -0.04 2.10 1.80 3dutA1 PHE 33 H -0.38 0.67 -0.01 -0.55 8.34 8.07 3dutA1 PHE 33 HA 0.06 0.00 0.39 -0.75 4.62 4.31 3dutA1 PHE 33 HB2 -0.00 0.07 0.09 -0.04 3.15 3.26 3dutA1 PHE 33 HB3 0.01 -0.05 -0.03 -0.04 3.06 2.95 3dutA1 PHE 33 HD2 -0.00 -0.04 -0.14 -0.04 7.28 7.05 3dutA1 PHE 33 HE2 -0.20 -0.01 -0.15 -0.04 7.38 6.97 3dutA1 PHE 33 HZ -1.45 -0.02 -0.09 -0.04 7.32 5.72 3dutA1 LEU 34 H 0.08 0.49 -0.23 -0.55 8.37 8.17 3dutA1 LEU 34 HA 0.04 0.04 0.57 -0.75 4.35 4.25 3dutA1 LEU 34 HB2 -0.02 0.09 0.11 -0.04 1.64 1.77 3dutA1 LEU 34 HB3 -0.03 -0.05 0.01 -0.04 1.64 1.53 3dutA1 LEU 34 HG 0.06 0.08 0.02 -0.04 1.64 1.77 3dutA1 LEU 34 HD13 -0.04 -0.03 -0.04 -0.04 0.93 0.79 3dutA1 LEU 34 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.83 3dutA1 SER 35 H -0.10 0.56 -0.06 -0.55 8.46 8.32 3dutA1 SER 35 HA -0.25 0.04 0.43 -0.75 4.49 3.96 3dutA1 SER 35 HB2 -0.67 0.03 0.11 -0.04 3.95 3.39 3dutA1 SER 35 HB3 -0.97 -0.09 0.01 -0.04 3.93 2.84 3dutA1 PHE 36 H 0.01 0.71 -0.13 -0.55 8.34 8.38 3dutA1 PHE 36 HA 0.06 0.13 0.80 -0.75 4.62 4.85 3dutA1 PHE 36 HB2 0.08 0.07 0.20 -0.04 3.15 3.45 3dutA1 PHE 36 HB3 0.07 -0.12 0.11 -0.04 3.06 3.08 3dutA1 PHE 36 HD2 0.05 0.01 0.02 -0.04 7.28 7.31 3dutA1 PHE 36 HE2 0.11 0.00 -0.03 -0.04 7.38 7.42 3dutA1 PHE 36 HZ 0.00 -0.01 -0.04 -0.04 7.32 7.23 3dutA1 PRO 37 HA 0.14 0.28 0.35 -0.51 4.44 4.70 3dutA1 PRO 37 HB2 0.06 -0.04 -0.03 -0.04 2.28 2.23 3dutA1 PRO 37 HB3 0.05 0.03 0.10 -0.04 2.02 2.16 3dutA1 PRO 37 HG2 0.04 -0.02 0.04 -0.04 2.03 2.05 3dutA1 PRO 37 HG3 0.03 0.14 0.03 -0.04 2.03 2.19 3dutA1 PRO 37 HD2 0.09 0.04 0.08 -0.04 3.68 3.86 3dutA1 PRO 37 HD3 0.02 0.32 -0.56 -0.04 3.65 3.38 3dutA1 THR 38 H 0.15 0.13 -0.38 -0.55 8.28 7.63 3dutA1 THR 38 HA 0.06 0.08 0.38 -0.75 4.39 4.16 3dutA1 THR 38 HB 0.07 0.01 0.06 -0.04 4.32 4.41 3dutA1 THR 38 HG23 0.07 0.01 0.01 -0.04 1.22 1.27 3dutA1 THR 39 H 0.24 0.64 -0.28 -0.55 8.28 8.32 3dutA1 THR 39 HA 0.34 0.04 0.41 -0.75 4.39 4.42 3dutA1 THR 39 HB 0.36 -0.06 0.02 -0.04 4.32 4.60 3dutA1 THR 39 HG23 0.19 -0.02 0.01 -0.04 1.22 1.36 3dutA1 LYS 40 H 0.19 0.49 -0.30 -0.55 8.42 8.24 3dutA1 LYS 40 HA -0.03 -0.00 0.42 -0.75 4.32 3.96 3dutA1 LYS 40 HB2 0.01 0.17 0.05 -0.04 1.87 2.06 3dutA1 LYS 40 HB3 -0.09 -0.05 0.02 -0.04 1.79 1.63 3dutA1 LYS 40 HG2 -0.36 -0.09 0.03 -0.04 1.46 1.00 3dutA1 LYS 40 HG3 0.12 0.10 0.12 -0.04 1.46 1.76 3dutA1 LYS 40 HD2 -0.11 -0.08 0.00 -0.04 1.69 1.47 3dutA1 LYS 40 HD3 -0.02 0.00 -0.02 -0.04 1.68 1.61 3dutA1 LYS 40 HE2 0.05 0.07 0.11 -0.04 2.99 3.17 3dutA1 LYS 40 HE3 0.01 0.02 0.04 -0.04 2.99 3.02 3dutA1 THR 41 H 0.01 0.44 -0.43 -0.55 8.28 7.75 3dutA1 THR 41 HA -0.09 0.05 0.47 -0.75 4.39 4.07 3dutA1 THR 41 HB -0.24 -0.03 0.11 -0.04 4.32 4.11 3dutA1 THR 41 HG23 -0.06 -0.01 0.08 -0.04 1.22 1.19 3dutA1 TYR 42 H 0.12 0.41 -0.39 -0.55 8.29 7.88 3dutA1 TYR 42 HA -0.11 0.18 0.76 -0.75 4.56 4.64 3dutA1 TYR 42 HB2 0.01 0.10 0.05 -0.04 3.06 3.17 3dutA1 TYR 42 HB3 -0.38 -0.03 0.09 -0.04 2.98 2.62 3dutA1 TYR 42 HD2 0.01 0.11 0.06 -0.04 7.15 7.29 3dutA1 TYR 42 HE2 0.03 0.07 0.02 -0.04 6.85 6.93 3dutA1 PHE 43 H 0.12 0.40 -0.42 -0.55 8.34 7.89 3dutA1 PHE 43 HA -0.26 0.13 0.75 -0.75 4.62 4.48 3dutA1 PHE 43 HB2 -0.33 0.06 0.08 -0.04 3.15 2.92 3dutA1 PHE 43 HB3 -0.50 -0.11 0.11 -0.04 3.06 2.52 3dutA1 PHE 43 HD2 -0.77 0.03 -0.08 -0.04 7.28 6.41 3dutA1 PHE 43 HE2 -0.23 -0.01 -0.08 -0.04 7.38 7.02 3dutA1 PHE 43 HZ 0.12 -0.02 -0.08 -0.04 7.32 7.30 3dutA1 PRO 44 HA 0.02 0.13 0.60 -0.51 4.44 4.67 3dutA1 PRO 44 HB2 0.03 -0.01 0.02 -0.04 2.28 2.27 3dutA1 PRO 44 HB3 -0.00 0.05 0.10 -0.04 2.02 2.12 3dutA1 PRO 44 HG2 0.07 -0.01 -0.07 -0.04 2.03 1.97 3dutA1 PRO 44 HG3 -0.02 0.10 0.02 -0.04 2.03 2.09 3dutA1 PRO 44 HD2 0.10 0.17 -0.37 -0.04 3.68 3.54 3dutA1 PRO 44 HD3 -0.02 0.30 -0.35 -0.04 3.65 3.55 3dutA1 HIS 45 H 0.33 0.11 -0.41 -0.55 8.41 7.90 3dutA1 HIS 45 HA 0.07 0.16 0.60 -0.75 4.63 4.69 3dutA1 HIS 45 HB2 0.08 -0.02 0.12 -0.04 3.26 3.40 3dutA1 HIS 45 HB3 0.01 0.03 0.00 -0.04 3.20 3.20 3dutA1 HIS 45 HD2 0.19 -0.05 -0.06 -0.04 6.97 7.01 3dutA1 HIS 45 HE1 -0.63 0.29 0.14 -0.04 7.75 7.50 3dutA1 PHE 46 H 0.03 0.44 -0.50 -0.55 8.34 7.77 3dutA1 PHE 46 HA -0.11 0.11 0.85 -0.75 4.62 4.71 3dutA1 PHE 46 HB2 -0.11 0.18 -0.04 -0.04 3.15 3.15 3dutA1 PHE 46 HB3 -0.09 0.01 -0.41 -0.04 3.06 2.52 3dutA1 PHE 46 HD2 -0.22 0.08 -0.37 -0.04 7.28 6.73 3dutA1 PHE 46 HE2 0.07 0.01 -0.10 -0.04 7.38 7.31 3dutA1 PHE 46 HZ 0.03 -0.01 -0.04 -0.04 7.32 7.27 3dutA1 ASP 47 H -0.04 0.11 0.08 -0.55 8.40 8.01 3dutA1 ASP 47 HA 0.01 0.16 0.76 -0.75 4.63 4.80 3dutA1 ASP 47 HB2 -0.02 0.10 0.15 -0.04 2.71 2.90 3dutA1 ASP 47 HB3 -0.05 -0.12 0.24 -0.04 2.70 2.72 3dutA1 LEU 48 H -0.01 0.31 0.02 -0.55 8.37 8.14 3dutA1 LEU 48 HA 0.02 0.15 0.74 -0.75 4.35 4.49 3dutA1 LEU 48 HB2 -0.12 0.02 0.03 -0.04 1.64 1.53 3dutA1 LEU 48 HB3 -0.23 0.00 0.11 -0.04 1.64 1.48 3dutA1 LEU 48 HG -0.09 0.16 -0.11 -0.04 1.64 1.56 3dutA1 LEU 48 HD13 -0.45 0.03 0.01 -0.04 0.93 0.48 3dutA1 LEU 48 HD23 -0.34 -0.00 -0.11 -0.04 0.89 0.39 3dutA1 SER 49 H 0.01 -0.03 -0.23 -0.55 8.46 7.66 3dutA1 SER 49 HA 0.05 0.00 0.47 -0.75 4.49 4.25 3dutA1 SER 49 HB2 0.03 0.00 0.00 -0.04 3.95 3.95 3dutA1 SER 49 HB3 0.02 0.00 0.08 -0.04 3.93 3.99 3dutA1 HIS 50 H 0.15 0.15 0.15 -0.55 8.41 8.32 3dutA1 HIS 50 HA 0.04 0.06 0.42 -0.75 4.63 4.39 3dutA1 HIS 50 HB2 0.02 0.05 0.15 -0.04 3.26 3.44 3dutA1 HIS 50 HB3 0.01 -0.01 0.14 -0.04 3.20 3.30 3dutA1 HIS 50 HD2 0.01 -0.00 -0.04 -0.04 6.97 6.89 3dutA1 HIS 50 HE1 0.02 0.02 -0.03 -0.04 7.75 7.72 3dutA1 GLY 51 H -0.03 0.15 0.14 -0.55 8.43 8.15 3dutA1 GLY 51 HA2 -0.19 0.01 0.30 -0.51 4.01 3.62 3dutA1 GLY 51 HA3 -0.22 0.18 0.65 -0.51 4.01 4.11 3dutA1 SER 52 H -0.01 0.46 -0.24 -0.55 8.46 8.13 3dutA1 SER 52 HA -0.04 0.04 0.13 -0.75 4.49 3.87 3dutA1 SER 52 HB2 -0.04 -0.08 0.09 -0.04 3.95 3.87 3dutA1 SER 52 HB3 -0.00 0.22 -0.04 -0.04 3.93 4.07 3dutA1 ALA 53 H -0.05 0.16 0.20 -0.55 8.40 8.15 3dutA1 ALA 53 HA -0.04 0.14 0.43 -0.75 4.34 4.12 3dutA1 ALA 53 HB3 -0.05 0.03 0.12 -0.04 1.41 1.47 3dutA1 GLN 54 H -0.15 0.08 -0.10 -0.55 8.47 7.75 3dutA1 GLN 54 HA -0.27 0.10 0.45 -0.75 4.36 3.88 3dutA1 GLN 54 HB2 -0.43 0.02 0.18 -0.04 2.15 1.87 3dutA1 GLN 54 HB3 -1.60 0.08 -0.01 -0.04 2.02 0.44 3dutA1 GLN 54 HG2 -0.57 0.07 0.07 -0.04 2.40 1.93 3dutA1 GLN 54 HG3 -0.27 -0.05 0.06 -0.04 2.39 2.09 3dutA1 GLN 54 HE21 0.01 0.20 0.17 -0.04 6.97 7.31 3dutA1 GLN 54 HE22 -0.12 0.02 0.08 -0.04 7.69 7.63 3dutA1 VAL 55 H -0.08 0.16 -0.21 -0.55 8.24 7.56 3dutA1 VAL 55 HA 0.25 0.07 0.41 -0.75 4.13 4.10 3dutA1 VAL 55 HB 0.07 0.06 0.06 -0.04 2.12 2.28 3dutA1 VAL 55 HG13 0.18 -0.01 -0.07 -0.04 0.97 1.03 3dutA1 VAL 55 HG23 0.21 0.05 0.02 -0.04 0.95 1.18 3dutA1 LYS 56 H 0.01 0.41 -0.23 -0.55 8.42 8.05 3dutA1 LYS 56 HA 0.04 0.02 0.35 -0.75 4.32 3.98 3dutA1 LYS 56 HB2 -0.01 0.06 0.13 -0.04 1.87 2.02 3dutA1 LYS 56 HB3 0.01 -0.05 -0.02 -0.04 1.79 1.69 3dutA1 LYS 56 HG2 0.01 -0.08 -0.06 -0.04 1.46 1.29 3dutA1 LYS 56 HG3 -0.01 0.30 -0.11 -0.04 1.46 1.61 3dutA1 LYS 56 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.57 3dutA1 LYS 56 HD3 -0.01 -0.06 -0.04 -0.04 1.68 1.53 3dutA1 LYS 56 HE2 -0.04 -0.10 -0.03 -0.04 2.99 2.77 3dutA1 LYS 56 HE3 -0.05 0.45 -0.03 -0.04 2.99 3.31 3dutA1 GLY 57 H 0.01 0.66 -0.05 -0.55 8.43 8.50 3dutA1 GLY 57 HA2 0.04 -0.01 0.44 -0.51 4.01 3.98 3dutA1 GLY 57 HA3 0.04 0.08 0.32 -0.51 4.01 3.94 3dutA1 HIS 58 H 0.21 0.55 -0.16 -0.55 8.41 8.46 3dutA1 HIS 58 HA 0.18 0.02 0.48 -0.75 4.63 4.55 3dutA1 HIS 58 HB2 0.45 0.05 0.10 -0.04 3.26 3.83 3dutA1 HIS 58 HB3 0.33 0.05 0.13 -0.04 3.20 3.67 3dutA1 HIS 58 HD2 0.23 0.01 -0.09 -0.04 6.97 7.07 3dutA1 HIS 58 HE1 0.21 0.01 -0.04 -0.04 7.75 7.89 3dutA1 GLY 59 H 0.13 0.69 -0.11 -0.55 8.43 8.59 3dutA1 GLY 59 HA2 -0.02 0.03 0.20 -0.51 4.01 3.71 3dutA1 GLY 59 HA3 0.04 0.10 0.12 -0.51 4.01 3.76 3dutA1 LYS 60 H 0.04 0.53 -0.16 -0.55 8.42 8.28 3dutA1 LYS 60 HA 0.04 -0.08 0.45 -0.75 4.32 3.98 3dutA1 LYS 60 HB2 0.03 0.08 0.19 -0.04 1.87 2.12 3dutA1 LYS 60 HB3 0.04 0.16 0.12 -0.04 1.79 2.08 3dutA1 LYS 60 HG2 0.04 -0.03 -0.03 -0.04 1.46 1.39 3dutA1 LYS 60 HG3 0.01 -0.17 0.08 -0.04 1.46 1.34 3dutA1 LYS 60 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 3dutA1 LYS 60 HD3 0.03 0.05 -0.02 -0.04 1.68 1.69 3dutA1 LYS 60 HE2 -0.01 -0.06 0.02 -0.04 2.99 2.90 3dutA1 LYS 60 HE3 0.00 0.03 0.00 -0.04 2.99 2.98 3dutA1 LYS 61 H 0.05 0.50 -0.12 -0.55 8.42 8.30 3dutA1 LYS 61 HA 0.07 -0.01 0.37 -0.75 4.32 4.00 3dutA1 LYS 61 HB2 0.10 0.09 0.19 -0.04 1.87 2.21 3dutA1 LYS 61 HB3 0.11 -0.03 0.03 -0.04 1.79 1.86 3dutA1 LYS 61 HG2 0.08 -0.06 0.01 -0.04 1.46 1.45 3dutA1 LYS 61 HG3 0.11 0.19 0.06 -0.04 1.46 1.78 3dutA1 LYS 61 HD2 0.11 -0.02 -0.00 -0.04 1.69 1.74 3dutA1 LYS 61 HD3 0.10 -0.02 -0.02 -0.04 1.68 1.70 3dutA1 LYS 61 HE2 0.20 -0.01 -0.08 -0.04 2.99 3.06 3dutA1 LYS 61 HE3 0.27 0.02 -0.00 -0.04 2.99 3.23 3dutA1 VAL 62 H -0.10 0.76 -0.08 -0.55 8.24 8.27 3dutA1 VAL 62 HA 0.01 0.01 0.42 -0.75 4.13 3.82 3dutA1 VAL 62 HB -0.09 0.10 0.16 -0.04 2.12 2.25 3dutA1 VAL 62 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.83 3dutA1 VAL 62 HG23 -0.33 0.02 -0.02 -0.04 0.95 0.58 3dutA1 ALA 63 H 0.08 0.64 -0.12 -0.55 8.40 8.46 3dutA1 ALA 63 HA 0.32 0.01 0.32 -0.75 4.34 4.23 3dutA1 ALA 63 HB3 0.26 -0.02 0.05 -0.04 1.41 1.65 3dutA1 ASP 64 H 0.11 0.69 -0.15 -0.55 8.40 8.51 3dutA1 ASP 64 HA 0.17 -0.01 0.43 -0.75 4.63 4.46 3dutA1 ASP 64 HB2 0.08 0.11 0.14 -0.04 2.71 3.01 3dutA1 ASP 64 HB3 0.09 -0.04 0.00 -0.04 2.70 2.71 3dutA1 ALA 65 H 0.08 0.62 -0.16 -0.55 8.40 8.39 3dutA1 ALA 65 HA 0.06 0.03 0.57 -0.75 4.34 4.25 3dutA1 ALA 65 HB3 0.05 0.03 0.10 -0.04 1.41 1.55 3dutA1 LEU 66 H 0.04 0.49 -0.19 -0.55 8.37 8.16 3dutA1 LEU 66 HA -0.09 0.01 0.49 -0.75 4.35 4.01 3dutA1 LEU 66 HB2 -0.16 0.17 0.16 -0.04 1.64 1.77 3dutA1 LEU 66 HB3 -0.76 -0.06 -0.00 -0.04 1.64 0.78 3dutA1 LEU 66 HG -0.06 0.17 0.04 -0.04 1.64 1.75 3dutA1 LEU 66 HD13 -0.10 -0.02 -0.07 -0.04 0.93 0.70 3dutA1 LEU 66 HD23 -0.18 -0.02 -0.03 -0.04 0.89 0.61 3dutA1 THR 67 H 0.18 0.59 -0.08 -0.55 8.28 8.42 3dutA1 THR 67 HA 0.14 0.00 0.50 -0.75 4.39 4.27 3dutA1 THR 67 HB 0.22 0.11 0.12 -0.04 4.32 4.73 3dutA1 THR 67 HG23 0.24 -0.01 -0.05 -0.04 1.22 1.35 3dutA1 ASN 68 H 0.11 0.63 -0.16 -0.55 8.53 8.57 3dutA1 ASN 68 HA 0.20 -0.01 0.45 -0.75 4.76 4.66 3dutA1 ASN 68 HB2 0.10 0.01 0.15 -0.04 2.88 3.09 3dutA1 ASN 68 HB3 0.08 0.26 0.21 -0.04 2.79 3.29 3dutA1 ASN 68 HD21 -0.03 0.21 -0.01 -0.04 7.03 7.16 3dutA1 ASN 68 HD22 0.03 -0.04 -0.00 -0.04 7.74 7.68 3dutA1 ALA 69 H 0.06 0.54 -0.26 -0.55 8.40 8.19 3dutA1 ALA 69 HA 0.11 -0.01 0.15 -0.75 4.34 3.84 3dutA1 ALA 69 HB3 0.09 0.01 0.06 -0.04 1.41 1.53 3dutA1 VAL 70 H -0.02 0.73 -0.09 -0.55 8.24 8.31 3dutA1 VAL 70 HA -0.18 -0.04 0.38 -0.75 4.13 3.54 3dutA1 VAL 70 HB -0.07 0.09 0.12 -0.04 2.12 2.22 3dutA1 VAL 70 HG13 -0.05 -0.02 -0.15 -0.04 0.97 0.70 3dutA1 VAL 70 HG23 -0.71 0.04 -0.02 -0.04 0.95 0.23 3dutA1 ALA 71 H 0.02 0.62 -0.31 -0.55 8.40 8.19 3dutA1 ALA 71 HA -0.10 -0.02 0.33 -0.75 4.34 3.80 3dutA1 ALA 71 HB3 -0.10 -0.00 0.10 -0.04 1.41 1.36 3dutA1 HIS 72 H 0.08 0.41 -0.55 -0.55 8.41 7.81 3dutA1 HIS 72 HA 0.02 0.11 0.80 -0.75 4.63 4.80 3dutA1 HIS 72 HB2 0.02 0.03 0.01 -0.04 3.26 3.29 3dutA1 HIS 72 HB3 0.02 -0.08 0.08 -0.04 3.20 3.18 3dutA1 HIS 72 HD2 0.02 -0.05 -0.01 -0.04 6.97 6.89 3dutA1 HIS 72 HE1 0.03 -0.04 -0.04 -0.04 7.75 7.66 3dutA1 VAL 73 H 0.01 0.35 -0.22 -0.55 8.24 7.83 3dutA1 VAL 73 HA 0.10 0.09 0.33 -0.75 4.13 3.90 3dutA1 VAL 73 HB -0.01 0.25 0.20 -0.04 2.12 2.52 3dutA1 VAL 73 HG13 -0.01 -0.02 -0.06 -0.04 0.97 0.84 3dutA1 VAL 73 HG23 0.07 -0.04 0.04 -0.04 0.95 0.98 3dutA1 ASP 74 H 0.04 0.12 -0.39 -0.55 8.40 7.62 3dutA1 ASP 74 HA 0.03 0.15 0.67 -0.75 4.63 4.73 3dutA1 ASP 74 HB2 0.02 0.02 0.04 -0.04 2.71 2.75 3dutA1 ASP 74 HB3 0.02 0.01 0.19 -0.04 2.70 2.87 3dutA1 ASP 75 H 0.06 0.38 -0.55 -0.55 8.40 7.74 3dutA1 ASP 75 HA 0.02 0.04 0.49 -0.75 4.63 4.43 3dutA1 ASP 75 HB2 0.05 0.17 -0.39 -0.04 2.71 2.50 3dutA1 ASP 75 HB3 0.07 0.01 0.02 -0.04 2.70 2.76 3dutA1 MET 76 H 0.03 0.18 0.10 -0.55 8.47 8.24 3dutA1 MET 76 HA 0.04 0.13 0.44 -0.75 4.52 4.38 3dutA1 MET 76 HB2 -0.00 0.01 0.08 -0.04 2.15 2.20 3dutA1 MET 76 HB3 -0.02 -0.03 -0.01 -0.04 2.03 1.93 3dutA1 MET 76 HG2 0.09 0.15 -0.10 -0.04 2.63 2.74 3dutA1 MET 76 HG3 0.07 0.09 0.10 -0.04 2.56 2.79 3dutA1 MET 76 HE3 -0.07 -0.01 -0.12 -0.04 2.10 1.85 3dutA1 PRO 77 HA -0.03 0.13 0.50 -0.51 4.44 4.53 3dutA1 PRO 77 HB2 -0.01 0.04 -0.01 -0.04 2.28 2.25 3dutA1 PRO 77 HB3 -0.03 0.08 0.07 -0.04 2.02 2.10 3dutA1 PRO 77 HG2 -0.01 0.07 0.04 -0.04 2.03 2.08 3dutA1 PRO 77 HG3 -0.03 0.07 0.04 -0.04 2.03 2.07 3dutA1 PRO 77 HD2 -0.00 0.06 -0.01 -0.04 3.68 3.69 3dutA1 PRO 77 HD3 -0.01 0.06 0.13 -0.04 3.65 3.80 3dutA1 ASN 78 H -0.01 0.15 -0.30 -0.55 8.53 7.83 3dutA1 ASN 78 HA -0.01 0.09 0.56 -0.75 4.76 4.64 3dutA1 ASN 78 HB2 -0.01 0.09 0.08 -0.04 2.88 3.00 3dutA1 ASN 78 HB3 -0.02 0.01 -0.07 -0.04 2.79 2.66 3dutA1 ASN 78 HD21 0.00 0.00 0.01 -0.04 7.03 7.00 3dutA1 ASN 78 HD22 0.00 0.04 0.03 -0.04 7.74 7.77 3dutA1 ALA 79 H -0.03 0.44 -0.02 -0.55 8.40 8.24 3dutA1 ALA 79 HA -0.13 0.03 0.45 -0.75 4.34 3.93 3dutA1 ALA 79 HB3 -0.08 0.02 0.06 -0.04 1.41 1.36 3dutA1 LEU 80 H -0.02 0.51 -0.43 -0.55 8.37 7.88 3dutA1 LEU 80 HA -0.00 0.07 0.67 -0.75 4.35 4.34 3dutA1 LEU 80 HB2 -0.03 0.30 0.08 -0.04 1.64 1.94 3dutA1 LEU 80 HB3 -0.04 -0.10 0.05 -0.04 1.64 1.51 3dutA1 LEU 80 HG -0.01 0.01 -0.08 -0.04 1.64 1.52 3dutA1 LEU 80 HD13 -0.08 -0.02 -0.04 -0.04 0.93 0.75 3dutA1 LEU 80 HD23 -0.01 0.02 -0.12 -0.04 0.89 0.75 3dutA1 SER 81 H -0.01 0.48 -0.43 -0.55 8.46 7.95 3dutA1 SER 81 HA -0.00 0.05 0.23 -0.75 4.49 4.02 3dutA1 SER 81 HB2 -0.01 0.13 0.27 -0.04 3.95 4.30 3dutA1 SER 81 HB3 0.00 -0.01 0.15 -0.04 3.93 4.03 3dutA1 ALA 82 H 0.01 0.20 -0.13 -0.55 8.40 7.94 3dutA1 ALA 82 HA 0.04 0.07 0.45 -0.75 4.34 4.15 3dutA1 ALA 82 HB3 0.03 0.02 0.06 -0.04 1.41 1.48 3dutA1 LEU 83 H 0.05 0.16 -0.22 -0.55 8.37 7.82 3dutA1 LEU 83 HA 0.14 0.02 0.50 -0.75 4.35 4.26 3dutA1 LEU 83 HB2 0.07 -0.02 0.11 -0.04 1.64 1.76 3dutA1 LEU 83 HB3 0.06 0.11 0.01 -0.04 1.64 1.78 3dutA1 LEU 83 HG 0.30 -0.01 0.00 -0.04 1.64 1.89 3dutA1 LEU 83 HD13 0.15 -0.01 0.00 -0.04 0.93 1.04 3dutA1 LEU 83 HD23 0.08 0.01 -0.01 -0.04 0.89 0.93 3dutA1 SER 84 H 0.03 0.69 -0.07 -0.55 8.46 8.56 3dutA1 SER 84 HA 0.06 0.12 0.67 -0.75 4.49 4.58 3dutA1 SER 84 HB2 -0.02 -0.03 0.07 -0.04 3.95 3.93 3dutA1 SER 84 HB3 -0.03 0.00 -0.03 -0.04 3.93 3.83 3dutA1 ASP 85 H 0.03 0.59 -0.06 -0.55 8.40 8.40 3dutA1 ASP 85 HA -0.17 0.04 0.48 -0.75 4.63 4.23 3dutA1 ASP 85 HB2 0.06 0.14 0.22 -0.04 2.71 3.09 3dutA1 ASP 85 HB3 0.16 -0.05 0.00 -0.04 2.70 2.77 3dutA1 LEU 86 H 0.06 0.50 -0.15 -0.55 8.37 8.23 3dutA1 LEU 86 HA 0.00 -0.00 0.36 -0.75 4.35 3.96 3dutA1 LEU 86 HB2 0.03 0.03 0.14 -0.04 1.64 1.80 3dutA1 LEU 86 HB3 0.07 0.11 0.21 -0.04 1.64 1.98 3dutA1 LEU 86 HG -0.17 -0.07 -0.19 -0.04 1.64 1.17 3dutA1 LEU 86 HD13 -0.03 -0.01 0.03 -0.04 0.93 0.88 3dutA1 LEU 86 HD23 -0.06 -0.00 -0.02 -0.04 0.89 0.77 3dutA1 HIS 87 H 0.26 0.65 -0.04 -0.55 8.41 8.74 3dutA1 HIS 87 HA 0.01 -0.10 0.64 -0.75 4.63 4.43 3dutA1 HIS 87 HB2 0.22 0.27 0.18 -0.04 3.26 3.89 3dutA1 HIS 87 HB3 0.34 -0.07 0.07 -0.04 3.20 3.50 3dutA1 HIS 87 HD2 0.09 -0.04 -0.01 -0.04 6.97 6.96 3dutA1 HIS 87 HE1 0.10 -0.06 -0.01 -0.04 7.75 7.74 3dutA1 ALA 88 H -0.06 0.52 -0.21 -0.55 8.40 8.10 3dutA1 ALA 88 HA -0.85 0.02 0.46 -0.75 4.34 3.22 3dutA1 ALA 88 HB3 -0.31 0.02 -0.14 -0.04 1.41 0.94 3dutA1 HIS 89 H -0.22 0.46 -0.08 -0.55 8.41 8.02 3dutA1 HIS 89 HA -0.09 0.17 0.43 -0.75 4.63 4.39 3dutA1 HIS 89 HB2 -0.04 -0.01 0.05 -0.04 3.26 3.23 3dutA1 HIS 89 HB3 -0.04 -0.06 0.05 -0.04 3.20 3.10 3dutA1 HIS 89 HD2 -0.01 -0.09 0.02 -0.04 6.97 6.84 3dutA1 HIS 89 HE1 -0.01 0.06 -0.03 -0.04 7.75 7.73 3dutA1 LYS 90 H -0.06 0.29 -0.03 -0.55 8.42 8.06 3dutA1 LYS 90 HA -0.03 0.20 0.90 -0.75 4.32 4.64 3dutA1 LYS 90 HB2 -0.07 -0.04 0.18 -0.04 1.87 1.90 3dutA1 LYS 90 HB3 -0.05 -0.04 0.01 -0.04 1.79 1.68 3dutA1 LYS 90 HG2 0.02 -0.01 0.03 -0.04 1.46 1.47 3dutA1 LYS 90 HG3 -0.01 -0.06 0.01 -0.04 1.46 1.36 3dutA1 LYS 90 HD2 -0.01 0.01 -0.08 -0.04 1.69 1.58 3dutA1 LYS 90 HD3 0.03 0.07 -0.44 -0.04 1.68 1.30 3dutA1 LYS 90 HE2 0.04 -0.02 -0.07 -0.04 2.99 2.89 3dutA1 LYS 90 HE3 0.00 -0.03 -0.04 -0.04 2.99 2.88 3dutA1 LEU 91 H -0.12 0.36 0.23 -0.55 8.37 8.29 3dutA1 LEU 91 HA -0.12 0.05 0.44 -0.75 4.35 3.97 3dutA1 LEU 91 HB2 -0.18 -0.04 0.19 -0.04 1.64 1.57 3dutA1 LEU 91 HB3 -0.19 -0.02 0.04 -0.04 1.64 1.43 3dutA1 LEU 91 HG -0.22 0.05 0.03 -0.04 1.64 1.47 3dutA1 LEU 91 HD13 -0.67 -0.02 -0.06 -0.04 0.93 0.14 3dutA1 LEU 91 HD23 -0.18 0.00 -0.01 -0.04 0.89 0.66 3dutA1 ARG 92 H -0.12 0.56 0.03 -0.55 8.46 8.38 3dutA1 ARG 92 HA -0.34 0.14 0.29 -0.75 4.34 3.67 3dutA1 ARG 92 HB2 -0.04 0.15 -0.47 -0.04 1.90 1.50 3dutA1 ARG 92 HB3 -0.05 -0.12 0.09 -0.04 1.80 1.68 3dutA1 ARG 92 HG2 -0.24 0.17 -0.08 -0.04 1.67 1.48 3dutA1 ARG 92 HG3 -0.13 -0.16 -0.73 -0.04 1.67 0.61 3dutA1 ARG 92 HD2 -0.05 -0.13 -0.05 -0.04 3.22 2.95 3dutA1 ARG 92 HD3 -0.06 0.03 -0.06 -0.04 3.22 3.09 3dutA1 VAL 93 H 0.10 0.02 -0.16 -0.55 8.24 7.65 3dutA1 VAL 93 HA -0.39 0.08 0.55 -0.75 4.13 3.62 3dutA1 VAL 93 HB 0.06 -0.03 0.03 -0.04 2.12 2.13 3dutA1 VAL 93 HG13 -0.55 -0.00 -0.23 -0.04 0.97 0.15 3dutA1 VAL 93 HG23 -0.46 -0.00 -0.07 -0.04 0.95 0.37 3dutA1 ASP 94 H 0.17 0.09 0.15 -0.55 8.40 8.27 3dutA1 ASP 94 HA 0.22 0.18 0.22 -0.75 4.63 4.49 3dutA1 ASP 94 HB2 0.21 0.11 0.16 -0.04 2.71 3.14 3dutA1 ASP 94 HB3 0.17 -0.13 0.13 -0.04 2.70 2.82 3dutA1 PRO 95 HA 0.18 0.10 0.34 -0.51 4.44 4.55 3dutA1 PRO 95 HB2 -0.06 -0.02 0.03 -0.04 2.28 2.20 3dutA1 PRO 95 HB3 -0.22 0.04 0.09 -0.04 2.02 1.90 3dutA1 PRO 95 HG2 -0.12 0.04 0.08 -0.04 2.03 1.99 3dutA1 PRO 95 HG3 -0.48 0.12 0.11 -0.04 2.03 1.74 3dutA1 PRO 95 HD2 0.07 0.04 0.19 -0.04 3.68 3.94 3dutA1 PRO 95 HD3 0.18 0.25 0.17 -0.04 3.65 4.22 3dutA1 VAL 96 H 0.06 0.12 -0.41 -0.55 8.24 7.46 3dutA1 VAL 96 HA 0.02 0.07 0.23 -0.75 4.13 3.69 3dutA1 VAL 96 HB -0.01 -0.00 0.05 -0.04 2.12 2.12 3dutA1 VAL 96 HG13 0.01 0.01 0.00 -0.04 0.97 0.96 3dutA1 VAL 96 HG23 0.05 0.01 -0.09 -0.04 0.95 0.87 3dutA1 ASN 97 H 0.06 0.55 -0.29 -0.55 8.53 8.31 3dutA1 ASN 97 HA -0.04 0.00 0.30 -0.75 4.76 4.27 3dutA1 ASN 97 HB2 -0.20 0.15 -0.03 -0.04 2.88 2.76 3dutA1 ASN 97 HB3 -0.06 -0.03 0.04 -0.04 2.79 2.70 3dutA1 ASN 97 HD21 0.27 -0.03 0.02 -0.04 7.03 7.25 3dutA1 ASN 97 HD22 0.04 0.41 0.07 -0.04 7.74 8.23 3dutA1 PHE 98 H 0.23 0.45 -0.40 -0.55 8.34 8.06 3dutA1 PHE 98 HA -0.05 0.03 0.46 -0.75 4.62 4.30 3dutA1 PHE 98 HB2 -0.11 0.18 0.11 -0.04 3.15 3.28 3dutA1 PHE 98 HB3 -0.10 -0.05 0.03 -0.04 3.06 2.90 3dutA1 PHE 98 HD2 -0.13 0.00 -0.01 -0.04 7.28 7.10 3dutA1 PHE 98 HE2 -0.19 0.09 -0.14 -0.04 7.38 7.10 3dutA1 PHE 98 HZ -0.07 0.02 -0.09 -0.04 7.32 7.15 3dutA1 LYS 99 H 0.05 0.39 -0.14 -0.55 8.42 8.17 3dutA1 LYS 99 HA 0.02 0.03 0.42 -0.75 4.32 4.04 3dutA1 LYS 99 HB2 -0.05 0.16 0.12 -0.04 1.87 2.06 3dutA1 LYS 99 HB3 -0.04 -0.03 0.00 -0.04 1.79 1.68 3dutA1 LYS 99 HG2 -0.01 -0.02 0.01 -0.04 1.46 1.40 3dutA1 LYS 99 HG3 -0.00 0.03 0.04 -0.04 1.46 1.49 3dutA1 LYS 99 HD2 -0.03 0.01 0.02 -0.04 1.69 1.65 3dutA1 LYS 99 HD3 -0.03 -0.01 0.00 -0.04 1.68 1.60 3dutA1 LYS 99 HE2 -0.03 -0.00 -0.02 -0.04 2.99 2.90 3dutA1 LYS 99 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 3dutA1 LEU 100 H -0.09 0.26 -0.31 -0.55 8.37 7.69 3dutA1 LEU 100 HA -0.31 0.05 0.39 -0.75 4.35 3.73 3dutA1 LEU 100 HB2 -0.14 0.18 0.17 -0.04 1.64 1.81 3dutA1 LEU 100 HB3 -0.44 0.00 0.04 -0.04 1.64 1.20 3dutA1 LEU 100 HG -0.21 0.14 0.02 -0.04 1.64 1.54 3dutA1 LEU 100 HD13 -0.19 -0.01 -0.03 -0.04 0.93 0.65 3dutA1 LEU 100 HD23 -0.92 -0.01 -0.05 -0.04 0.89 -0.13 3dutA1 LEU 101 H -0.04 0.57 -0.03 -0.55 8.37 8.32 3dutA1 LEU 101 HA 0.01 0.03 0.34 -0.75 4.35 3.97 3dutA1 LEU 101 HB2 -0.06 0.04 0.07 -0.04 1.64 1.65 3dutA1 LEU 101 HB3 -0.04 0.07 0.08 -0.04 1.64 1.71 3dutA1 LEU 101 HG -0.00 -0.03 -0.17 -0.04 1.64 1.40 3dutA1 LEU 101 HD13 -0.05 -0.01 -0.08 -0.04 0.93 0.74 3dutA1 LEU 101 HD23 -0.02 0.00 -0.06 -0.04 0.89 0.77 3dutA1 SER 102 H 0.04 0.48 -0.34 -0.55 8.46 8.08 3dutA1 SER 102 HA 0.04 -0.01 0.22 -0.75 4.49 3.98 3dutA1 SER 102 HB2 0.06 0.08 0.10 -0.04 3.95 4.15 3dutA1 SER 102 HB3 0.05 -0.07 -0.02 -0.04 3.93 3.85 3dutA1 HIS 103 H 0.15 0.59 -0.14 -0.55 8.41 8.47 3dutA1 HIS 103 HA 0.08 -0.02 0.52 -0.75 4.63 4.45 3dutA1 HIS 103 HB2 0.06 0.02 0.13 -0.04 3.26 3.42 3dutA1 HIS 103 HB3 0.08 0.15 0.17 -0.04 3.20 3.55 3dutA1 HIS 103 HD2 0.41 0.03 -0.11 -0.04 6.97 7.26 3dutA1 HIS 103 HE1 0.09 -0.01 -0.03 -0.04 7.75 7.75 3dutA1 CYS 104 H 0.12 0.54 -0.13 -0.55 8.50 8.48 3dutA1 CYS 104 HA -0.14 0.01 0.56 -0.75 4.58 4.25 3dutA1 CYS 104 HB2 0.03 0.09 0.13 -0.04 2.97 3.18 3dutA1 CYS 104 HB3 -0.02 0.01 0.09 -0.04 2.97 3.01 3dutA1 LEU 105 H 0.02 0.64 -0.17 -0.55 8.37 8.32 3dutA1 LEU 105 HA 0.05 -0.00 0.57 -0.75 4.35 4.21 3dutA1 LEU 105 HB2 0.07 0.14 0.18 -0.04 1.64 1.99 3dutA1 LEU 105 HB3 0.14 -0.06 -0.02 -0.04 1.64 1.66 3dutA1 LEU 105 HG 0.04 0.05 -0.02 -0.04 1.64 1.68 3dutA1 LEU 105 HD13 0.03 -0.02 -0.11 -0.04 0.93 0.80 3dutA1 LEU 105 HD23 0.18 -0.02 -0.04 -0.04 0.89 0.97 3dutA1 LEU 106 H 0.04 0.69 0.03 -0.55 8.37 8.58 3dutA1 LEU 106 HA 0.08 -0.03 0.44 -0.75 4.35 4.09 3dutA1 LEU 106 HB2 0.01 0.15 0.20 -0.04 1.64 1.97 3dutA1 LEU 106 HB3 0.06 -0.05 0.01 -0.04 1.64 1.62 3dutA1 LEU 106 HG 0.14 0.14 0.02 -0.04 1.64 1.90 3dutA1 LEU 106 HD13 0.25 -0.02 -0.00 -0.04 0.93 1.12 3dutA1 LEU 106 HD23 0.27 -0.03 -0.09 -0.04 0.89 0.99 3dutA1 VAL 107 H -0.21 0.57 -0.24 -0.55 8.24 7.81 3dutA1 VAL 107 HA -0.28 0.00 0.33 -0.75 4.13 3.42 3dutA1 VAL 107 HB -0.21 0.10 0.15 -0.04 2.12 2.11 3dutA1 VAL 107 HG13 -0.15 -0.02 -0.13 -0.04 0.97 0.63 3dutA1 VAL 107 HG23 -0.41 0.05 0.00 -0.04 0.95 0.55 3dutA1 THR 108 H -0.12 0.54 -0.16 -0.55 8.28 7.99 3dutA1 THR 108 HA -0.12 0.01 0.47 -0.75 4.39 3.99 3dutA1 THR 108 HB -0.04 0.10 0.13 -0.04 4.32 4.47 3dutA1 THR 108 HG23 -0.16 0.00 -0.07 -0.04 1.22 0.96 3dutA1 LEU 109 H -0.12 0.63 -0.15 -0.55 8.37 8.18 3dutA1 LEU 109 HA -0.16 -0.00 0.38 -0.75 4.35 3.82 3dutA1 LEU 109 HB2 -0.02 0.09 0.10 -0.04 1.64 1.77 3dutA1 LEU 109 HB3 0.10 -0.06 -0.05 -0.04 1.64 1.60 3dutA1 LEU 109 HG 0.17 0.19 0.00 -0.04 1.64 1.96 3dutA1 LEU 109 HD13 0.43 -0.03 -0.12 -0.04 0.93 1.17 3dutA1 LEU 109 HD23 0.16 -0.02 -0.08 -0.04 0.89 0.92 3dutA1 ALA 110 H -0.65 0.68 -0.11 -0.55 8.40 7.78 3dutA1 ALA 110 HA -0.94 0.02 0.40 -0.75 4.34 3.06 3dutA1 ALA 110 HB3 -0.86 0.01 0.07 -0.04 1.41 0.59 3dutA1 ALA 111 H -0.31 0.56 -0.19 -0.55 8.40 7.92 3dutA1 ALA 111 HA -0.23 0.00 0.42 -0.75 4.34 3.77 3dutA1 ALA 111 HB3 -0.29 0.01 0.10 -0.04 1.41 1.19 3dutA1 HIS 112 H -0.21 0.28 -0.48 -0.55 8.41 7.46 3dutA1 HIS 112 HA -0.18 0.17 0.86 -0.75 4.63 4.72 3dutA1 HIS 112 HB2 -0.61 0.09 0.06 -0.04 3.26 2.76 3dutA1 HIS 112 HB3 -0.32 -0.07 0.02 -0.04 3.20 2.79 3dutA1 HIS 112 HD2 -0.55 0.16 -0.02 -0.04 6.97 6.52 3dutA1 HIS 112 HE1 0.01 -0.05 -0.03 -0.04 7.75 7.64 3dutA1 LEU 113 H -0.11 0.49 -0.09 -0.55 8.37 8.11 3dutA1 LEU 113 HA 0.01 0.13 0.83 -0.75 4.35 4.57 3dutA1 LEU 113 HB2 0.04 0.15 0.12 -0.04 1.64 1.91 3dutA1 LEU 113 HB3 0.07 -0.20 0.11 -0.04 1.64 1.58 3dutA1 LEU 113 HG -0.01 -0.02 -0.21 -0.04 1.64 1.37 3dutA1 LEU 113 HD13 0.06 -0.02 -0.08 -0.04 0.93 0.84 3dutA1 LEU 113 HD23 0.02 0.07 -0.14 -0.04 0.89 0.81 3dutA1 PRO 114 HA 0.02 0.15 0.36 -0.51 4.44 4.46 3dutA1 PRO 114 HB2 -0.00 -0.01 -0.02 -0.04 2.28 2.20 3dutA1 PRO 114 HB3 -0.03 0.08 0.06 -0.04 2.02 2.09 3dutA1 PRO 114 HG2 -0.01 -0.10 0.07 -0.04 2.03 1.95 3dutA1 PRO 114 HG3 -0.03 0.07 0.00 -0.04 2.03 2.03 3dutA1 PRO 114 HD2 -0.02 0.31 -0.17 -0.04 3.68 3.76 3dutA1 PRO 114 HD3 -0.07 0.22 -0.44 -0.04 3.65 3.32 3dutA1 ALA 115 H 0.02 0.13 -0.12 -0.55 8.40 7.87 3dutA1 ALA 115 HA 0.03 0.11 0.51 -0.75 4.34 4.23 3dutA1 ALA 115 HB3 0.02 -0.00 0.03 -0.04 1.41 1.41 3dutA1 GLU 116 H 0.06 0.15 -0.25 -0.55 8.60 8.02 3dutA1 GLU 116 HA 0.05 0.05 0.40 -0.75 4.29 4.04 3dutA1 GLU 116 HB2 0.10 0.11 0.03 -0.04 2.09 2.28 3dutA1 GLU 116 HB3 0.07 -0.06 0.03 -0.04 1.99 2.00 3dutA1 GLU 116 HG2 0.04 0.07 0.01 -0.04 2.34 2.41 3dutA1 GLU 116 HG3 0.03 -0.02 -0.05 -0.04 2.34 2.26 3dutA1 PHE 117 H 0.19 0.47 -0.27 -0.55 8.34 8.17 3dutA1 PHE 117 HA 0.03 -0.02 0.34 -0.75 4.62 4.22 3dutA1 PHE 117 HB2 -0.01 0.14 0.02 -0.04 3.15 3.26 3dutA1 PHE 117 HB3 -0.01 0.05 0.17 -0.04 3.06 3.23 3dutA1 PHE 117 HD2 -0.01 0.00 -0.06 -0.04 7.28 7.17 3dutA1 PHE 117 HE2 -0.21 -0.03 -0.03 -0.04 7.38 7.07 3dutA1 PHE 117 HZ -0.70 -0.03 -0.02 -0.04 7.32 6.52 3dutA1 THR 118 H -0.03 0.38 0.00 -0.55 8.28 8.09 3dutA1 THR 118 HA 0.01 0.21 0.43 -0.75 4.39 4.28 3dutA1 THR 118 HB -0.02 -0.03 0.20 -0.04 4.32 4.43 3dutA1 THR 118 HG23 0.01 0.06 0.00 -0.04 1.22 1.25 3dutA1 PRO 119 HA -0.06 0.15 0.63 -0.51 4.44 4.65 3dutA1 PRO 119 HB2 -0.04 -0.01 0.09 -0.04 2.28 2.28 3dutA1 PRO 119 HB3 -0.04 0.06 0.10 -0.04 2.02 2.10 3dutA1 PRO 119 HG2 -0.00 0.05 0.10 -0.04 2.03 2.14 3dutA1 PRO 119 HG3 0.02 0.10 0.08 -0.04 2.03 2.19 3dutA1 PRO 119 HD2 -0.01 0.07 0.24 -0.04 3.68 3.94 3dutA1 PRO 119 HD3 0.01 0.24 0.17 -0.04 3.65 4.03 3dutA1 ALA 120 H -0.05 0.18 -0.05 -0.55 8.40 7.94 3dutA1 ALA 120 HA -0.05 0.09 0.41 -0.75 4.34 4.03 3dutA1 ALA 120 HB3 -0.03 0.02 0.05 -0.04 1.41 1.42 3dutA1 VAL 121 H -0.08 0.08 -0.35 -0.55 8.24 7.34 3dutA1 VAL 121 HA -0.03 0.01 0.37 -0.75 4.13 3.73 3dutA1 VAL 121 HB -0.10 -0.01 0.22 -0.04 2.12 2.19 3dutA1 VAL 121 HG13 0.00 0.04 -0.13 -0.04 0.97 0.84 3dutA1 VAL 121 HG23 -0.01 -0.01 0.08 -0.04 0.95 0.97 3dutA1 HIS 122 H -0.29 0.53 -0.21 -0.55 8.41 7.90 3dutA1 HIS 122 HA -0.47 0.01 0.40 -0.75 4.63 3.81 3dutA1 HIS 122 HB2 -1.16 0.17 0.06 -0.04 3.26 2.28 3dutA1 HIS 122 HB3 -0.31 0.10 0.19 -0.04 3.20 3.13 3dutA1 HIS 122 HD2 0.02 0.03 -0.02 -0.04 6.97 6.94 3dutA1 HIS 122 HE1 0.16 -0.02 -0.05 -0.04 7.75 7.80 3dutA1 ALA 123 H -0.11 0.59 -0.12 -0.55 8.40 8.22 3dutA1 ALA 123 HA -0.05 0.02 0.55 -0.75 4.34 4.11 3dutA1 ALA 123 HB3 -0.07 0.03 0.09 -0.04 1.41 1.42 3dutA1 SER 124 H -0.01 0.51 -0.09 -0.55 8.46 8.32 3dutA1 SER 124 HA 0.03 -0.01 0.48 -0.75 4.49 4.23 3dutA1 SER 124 HB2 0.01 0.09 0.13 -0.04 3.95 4.14 3dutA1 SER 124 HB3 0.01 -0.01 0.17 -0.04 3.93 4.06 3dutA1 LEU 125 H 0.06 0.73 -0.10 -0.55 8.37 8.51 3dutA1 LEU 125 HA 0.18 -0.02 0.47 -0.75 4.35 4.23 3dutA1 LEU 125 HB2 0.17 0.14 0.16 -0.04 1.64 2.06 3dutA1 LEU 125 HB3 0.23 -0.05 -0.04 -0.04 1.64 1.74 3dutA1 LEU 125 HG 0.10 0.06 -0.01 -0.04 1.64 1.75 3dutA1 LEU 125 HD13 0.25 -0.01 -0.14 -0.04 0.93 0.99 3dutA1 LEU 125 HD23 0.16 -0.02 -0.00 -0.04 0.89 0.99 3dutA1 ASP 126 H 0.15 0.64 -0.12 -0.55 8.40 8.52 3dutA1 ASP 126 HA 0.13 -0.00 0.49 -0.75 4.63 4.49 3dutA1 ASP 126 HB2 0.22 0.10 0.12 -0.04 2.71 3.11 3dutA1 ASP 126 HB3 0.08 0.08 0.13 -0.04 2.70 2.95 3dutA1 LYS 127 H 0.07 0.51 -0.16 -0.55 8.42 8.28 3dutA1 LYS 127 HA 0.02 0.02 0.43 -0.75 4.32 4.04 3dutA1 LYS 127 HB2 0.05 0.04 0.20 -0.04 1.87 2.13 3dutA1 LYS 127 HB3 0.03 0.03 0.04 -0.04 1.79 1.85 3dutA1 LYS 127 HG2 0.01 -0.03 0.04 -0.04 1.46 1.43 3dutA1 LYS 127 HG3 0.02 0.18 0.10 -0.04 1.46 1.72 3dutA1 LYS 127 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.63 3dutA1 LYS 127 HD3 0.01 -0.07 -0.02 -0.04 1.68 1.55 3dutA1 LYS 127 HE2 0.02 -0.06 0.09 -0.04 2.99 3.00 3dutA1 LYS 127 HE3 0.01 0.07 0.07 -0.04 2.99 3.10 3dutA1 PHE 128 H 0.20 0.66 -0.07 -0.55 8.34 8.58 3dutA1 PHE 128 HA -0.03 -0.02 0.37 -0.75 4.62 4.18 3dutA1 PHE 128 HB2 -0.02 -0.01 0.09 -0.04 3.15 3.17 3dutA1 PHE 128 HB3 -0.02 0.11 0.23 -0.04 3.06 3.34 3dutA1 PHE 128 HD2 -0.08 0.02 -0.02 -0.04 7.28 7.16 3dutA1 PHE 128 HE2 -0.27 0.03 -0.15 -0.04 7.38 6.94 3dutA1 PHE 128 HZ -0.28 0.05 -0.06 -0.04 7.32 6.99 3dutA1 LEU 129 H 0.06 0.76 -0.04 -0.55 8.37 8.61 3dutA1 LEU 129 HA -0.44 -0.02 0.47 -0.75 4.35 3.61 3dutA1 LEU 129 HB2 0.02 0.12 0.12 -0.04 1.64 1.85 3dutA1 LEU 129 HB3 -0.05 -0.06 0.02 -0.04 1.64 1.51 3dutA1 LEU 129 HG 0.15 0.08 0.07 -0.04 1.64 1.91 3dutA1 LEU 129 HD13 0.11 -0.01 -0.03 -0.04 0.93 0.97 3dutA1 LEU 129 HD23 -0.09 -0.02 -0.02 -0.04 0.89 0.72 3dutA1 ALA 130 H -0.04 0.64 -0.18 -0.55 8.40 8.27 3dutA1 ALA 130 HA -0.08 -0.01 0.53 -0.75 4.34 4.03 3dutA1 ALA 130 HB3 -0.04 0.04 0.10 -0.04 1.41 1.47 3dutA1 SER 131 H -0.13 0.56 -0.22 -0.55 8.46 8.12 3dutA1 SER 131 HA -0.11 0.00 0.44 -0.75 4.49 4.07 3dutA1 SER 131 HB2 -0.15 0.00 0.21 -0.04 3.95 3.97 3dutA1 SER 131 HB3 -0.08 0.00 0.01 -0.04 3.93 3.82 3dutA1 VAL 132 H -0.39 0.68 -0.01 -0.55 8.24 7.97 3dutA1 VAL 132 HA -0.25 -0.00 0.41 -0.75 4.13 3.54 3dutA1 VAL 132 HB -0.41 0.11 0.19 -0.04 2.12 1.97 3dutA1 VAL 132 HG13 -0.19 -0.01 -0.13 -0.04 0.97 0.60 3dutA1 VAL 132 HG23 -0.82 0.03 -0.01 -0.04 0.95 0.11 3dutA1 SER 133 H -0.20 0.63 -0.23 -0.55 8.46 8.11 3dutA1 SER 133 HA -0.34 -0.01 0.28 -0.75 4.49 3.67 3dutA1 SER 133 HB2 -0.16 0.11 0.16 -0.04 3.95 4.02 3dutA1 SER 133 HB3 -0.27 -0.06 -0.02 -0.04 3.93 3.55 3dutA1 THR 134 H -0.20 0.61 -0.18 -0.55 8.28 7.96 3dutA1 THR 134 HA -0.25 0.01 0.42 -0.75 4.39 3.82 3dutA1 THR 134 HB -0.13 0.06 0.17 -0.04 4.32 4.38 3dutA1 THR 134 HG23 -0.11 -0.02 -0.13 -0.04 1.22 0.92 3dutA1 VAL 135 H -0.17 0.59 -0.06 -0.55 8.24 8.05 3dutA1 VAL 135 HA -0.11 -0.00 0.48 -0.75 4.13 3.75 3dutA1 VAL 135 HB -0.12 0.12 0.08 -0.04 2.12 2.15 3dutA1 VAL 135 HG13 -0.06 -0.01 -0.08 -0.04 0.97 0.78 3dutA1 VAL 135 HG23 -0.08 0.02 -0.03 -0.04 0.95 0.82 3dutA1 LEU 136 H -0.27 0.55 -0.25 -0.55 8.37 7.85 3dutA1 LEU 136 HA -0.13 -0.02 0.22 -0.75 4.35 3.67 3dutA1 LEU 136 HB2 -0.47 0.08 0.07 -0.04 1.64 1.28 3dutA1 LEU 136 HB3 -0.28 -0.06 0.01 -0.04 1.64 1.27 3dutA1 LEU 136 HG -0.16 0.15 -0.01 -0.04 1.64 1.58 3dutA1 LEU 136 HD13 -0.06 -0.03 -0.11 -0.04 0.93 0.68 3dutA1 LEU 136 HD23 -0.10 -0.01 -0.17 -0.04 0.89 0.58 3dutA1 THR 137 H -0.40 0.40 -0.38 -0.55 8.28 7.35 3dutA1 THR 137 HA -0.48 0.18 0.92 -0.75 4.39 4.26 3dutA1 THR 137 HB -0.82 -0.09 0.17 -0.04 4.32 3.54 3dutA1 THR 137 HG23 -1.17 0.00 -0.05 -0.04 1.22 -0.03 3dutA1 SER 138 H -0.14 0.44 -0.18 -0.55 8.46 8.04 3dutA1 SER 138 HA -0.09 0.02 0.26 -0.75 4.49 3.93 3dutA1 SER 138 HB2 -0.04 -0.08 0.07 -0.04 3.95 3.85 3dutA1 SER 138 HB3 -0.09 0.05 0.13 -0.04 3.93 3.98 3dutA1 LYS 139 H 0.03 0.18 -0.38 -0.55 8.42 7.69 3dutA1 LYS 139 HA 0.03 0.15 0.75 -0.75 4.32 4.50 3dutA1 LYS 139 HB2 -0.09 0.10 -0.07 -0.04 1.87 1.77 3dutA1 LYS 139 HB3 0.02 -0.01 0.08 -0.04 1.79 1.84 3dutA1 LYS 139 HG2 0.01 0.01 -0.13 -0.04 1.46 1.30 3dutA1 LYS 139 HG3 -0.01 -0.04 -0.15 -0.04 1.46 1.22 3dutA1 LYS 139 HD2 -0.03 -0.01 -0.37 -0.04 1.69 1.24 3dutA1 LYS 139 HD3 0.03 -0.01 -0.08 -0.04 1.68 1.58 3dutA1 LYS 139 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.90 3dutA1 LYS 139 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.91 3dutA1 TYR 140 H 0.20 0.41 -0.29 -0.55 8.29 8.06 3dutA1 TYR 140 HA -0.04 0.10 0.29 -0.75 4.56 4.15 3dutA1 TYR 140 HB2 -0.05 0.14 0.13 -0.04 3.06 3.24 3dutA1 TYR 140 HB3 -0.01 -0.04 -0.07 -0.04 2.98 2.81 3dutA1 TYR 140 HD2 -0.03 -0.11 -0.03 -0.04 7.15 6.93 3dutA1 TYR 140 HE2 0.04 0.11 -0.16 -0.04 6.85 6.81 3dutA1 ARG 141 H 0.09 0.05 -0.36 -0.55 8.46 7.70 3dutA1 ARG 141 HA 0.06 0.19 0.35 -0.75 4.34 4.18 3dutA1 ARG 141 HB2 0.04 -0.03 0.05 -0.04 1.90 1.92 3dutA1 ARG 141 HB3 0.07 0.15 -0.20 -0.04 1.80 1.78 3dutA1 ARG 141 HG2 0.07 -0.02 -0.13 -0.04 1.67 1.55 3dutA1 ARG 141 HG3 0.03 -0.01 -0.01 -0.04 1.67 1.65 3dutA1 ARG 141 HD2 0.03 -0.02 -0.02 -0.04 3.22 3.18 3dutA1 ARG 141 HD3 0.05 0.03 -0.06 -0.04 3.22 3.20