============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 2 0.840 -6.118 8.430 1.022 -99.200 -91.000 HIS 8 0.900 -6.127 1.165 9.793 -99.200 -91.000 PHE 9 1.000 -3.803 8.674 4.661 -99.200 -91.000 HIS 28 0.900 5.571 9.680 10.275 -99.200 -91.000 TYR 42 0.840 9.074 1.807 -9.140 -99.200 -91.000 TYR 51 0.840 11.101 4.702 -3.672 -99.200 -91.000 TYR 61 0.840 10.812 -4.966 1.742 -99.200 -91.000 PHE 72 1.000 3.041 -2.025 -4.499 -99.200 -91.000 HIS 80 0.900 -11.813 9.518 -8.416 -99.200 -91.000 TYR 81 0.840 -12.998 4.642 -2.893 -99.200 -91.000 TYR 84 0.840 -2.246 1.185 -5.596 -99.200 -91.000 HIS 89 0.900 5.023 -10.593 -3.012 -99.200 -91.000 TRP 94 1.040 0.053 -12.367 -1.597 -99.200 -91.000 TRP6 94 1.020 2.125 -12.771 -0.566 -99.200 -91.000 PHE 95 1.000 -5.587 -7.113 -5.616 -99.200 -91.000 HIS 111 0.900 -9.618 -12.386 -1.488 -99.200 -91.000 TYR 112 0.840 -10.016 -5.523 -7.170 -99.200 -91.000 PHE 119 1.000 -4.763 0.906 -0.052 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dzdA12 LEU 28 HA 0.04 0.08 0.20 -0.75 4.35 3.91 1dzdA12 LEU 28 HB2 0.06 -0.05 0.03 -0.04 1.64 1.64 1dzdA12 LEU 28 HB3 0.06 -0.00 0.07 -0.04 1.64 1.73 1dzdA12 LEU 28 HG 0.04 -0.08 0.07 -0.04 1.64 1.63 1dzdA12 LEU 28 HD13 0.07 0.00 -0.02 -0.04 0.93 0.94 1dzdA12 LEU 28 HD23 0.13 0.02 0.01 -0.04 0.89 1.01 1dzdA12 TYR 29 H -0.16 0.26 0.02 -0.55 8.29 7.86 1dzdA12 TYR 29 HA -0.01 0.08 -0.01 -0.75 4.56 3.87 1dzdA12 TYR 29 HB2 -0.09 -0.05 0.14 -0.04 3.06 3.02 1dzdA12 TYR 29 HB3 -0.08 0.01 0.05 -0.04 2.98 2.93 1dzdA12 TYR 29 HD2 -0.25 0.01 -0.08 -0.04 7.15 6.79 1dzdA12 TYR 29 HE2 -0.26 -0.07 -0.08 -0.04 6.85 6.40 1dzdA12 CYS 30 H 0.14 0.61 0.19 -0.55 8.50 8.90 1dzdA12 CYS 30 HA 0.21 0.23 1.00 -0.75 4.58 5.28 1dzdA12 CYS 30 HB2 0.18 -0.13 -0.31 -0.04 2.97 2.66 1dzdA12 CYS 30 HB3 0.35 0.05 -0.35 -0.04 2.97 2.97 1dzdA12 SER 31 H 0.02 0.72 0.10 -0.55 8.46 8.75 1dzdA12 SER 31 HA -0.06 0.14 0.76 -0.75 4.49 4.58 1dzdA12 SER 31 HB2 -0.36 -0.00 0.11 -0.04 3.95 3.66 1dzdA12 SER 31 HB3 -0.25 -0.01 0.21 -0.04 3.93 3.85 1dzdA12 ASN 32 H 0.01 0.64 -0.20 -0.55 8.53 8.43 1dzdA12 ASN 32 HA 0.00 0.29 0.05 -0.75 4.76 4.35 1dzdA12 ASN 32 HB2 0.10 -0.00 -0.34 -0.04 2.88 2.59 1dzdA12 ASN 32 HB3 0.08 -0.03 -0.38 -0.04 2.79 2.42 1dzdA12 ASN 32 HD21 0.18 0.19 0.01 -0.04 7.03 7.37 1dzdA12 ASN 32 HD22 0.07 0.35 0.18 -0.04 7.74 8.29 1dzdA12 GLY 33 H -0.01 0.20 -0.05 -0.55 8.43 8.02 1dzdA12 GLY 33 HA2 -0.06 0.15 0.64 -0.51 4.01 4.23 1dzdA12 GLY 33 HA3 -0.09 0.01 0.36 -0.51 4.01 3.77 1dzdA12 GLY 34 H -0.04 0.29 -0.31 -0.55 8.43 7.83 1dzdA12 GLY 34 HA2 0.04 -0.15 0.07 -0.51 4.01 3.45 1dzdA12 GLY 34 HA3 0.02 0.22 0.20 -0.51 4.01 3.94 1dzdA12 HIS 35 H 0.14 -0.03 -0.09 -0.55 8.41 7.89 1dzdA12 HIS 35 HA 0.12 0.32 0.74 -0.75 4.63 5.07 1dzdA12 HIS 35 HB2 0.07 0.02 0.09 -0.04 3.26 3.40 1dzdA12 HIS 35 HB3 0.09 -0.40 0.27 -0.04 3.20 3.11 1dzdA12 HIS 35 HD2 0.04 -0.08 -0.56 -0.04 6.97 6.33 1dzdA12 HIS 35 HE1 0.03 -0.09 -0.20 -0.04 7.75 7.45 1dzdA12 PHE 36 H 0.28 0.16 0.17 -0.55 8.34 8.40 1dzdA12 PHE 36 HA -0.01 0.16 0.59 -0.75 4.62 4.62 1dzdA12 PHE 36 HB2 -0.04 -0.04 -0.12 -0.04 3.15 2.91 1dzdA12 PHE 36 HB3 -0.06 -0.15 -0.05 -0.04 3.06 2.76 1dzdA12 PHE 36 HD2 -0.10 0.02 -0.17 -0.04 7.28 6.99 1dzdA12 PHE 36 HE2 -0.32 0.02 -0.06 -0.04 7.38 6.97 1dzdA12 PHE 36 HZ -0.61 0.03 -0.05 -0.04 7.32 6.65 1dzdA12 LEU 37 H 0.03 0.26 0.04 -0.55 8.37 8.15 1dzdA12 LEU 37 HA -0.09 0.05 0.38 -0.75 4.35 3.94 1dzdA12 LEU 37 HB2 -0.02 0.07 0.01 -0.04 1.64 1.66 1dzdA12 LEU 37 HB3 -0.07 -0.02 -0.08 -0.04 1.64 1.44 1dzdA12 LEU 37 HG -0.63 -0.00 -0.07 -0.04 1.64 0.90 1dzdA12 LEU 37 HD13 -0.23 0.03 -0.09 -0.04 0.93 0.59 1dzdA12 LEU 37 HD23 -0.27 -0.00 -0.13 -0.04 0.89 0.45 1dzdA12 ARG 38 H 0.10 0.15 -0.38 -0.55 8.46 7.77 1dzdA12 ARG 38 HA 0.00 -0.05 -0.06 -0.75 4.34 3.48 1dzdA12 ARG 38 HB2 0.03 0.00 -0.25 -0.04 1.90 1.64 1dzdA12 ARG 38 HB3 0.01 0.05 -0.32 -0.04 1.80 1.50 1dzdA12 ARG 38 HG2 0.01 0.17 -0.02 -0.04 1.67 1.79 1dzdA12 ARG 38 HG3 0.02 -0.07 -0.33 -0.04 1.67 1.25 1dzdA12 ARG 38 HD2 0.19 -0.15 -0.02 -0.04 3.22 3.20 1dzdA12 ARG 38 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.15 1dzdA12 ILE 39 H 0.01 0.54 0.24 -0.55 8.25 8.48 1dzdA12 ILE 39 HA 0.01 -0.07 0.07 -0.75 4.18 3.43 1dzdA12 ILE 39 HB -0.01 0.07 -0.18 -0.04 1.89 1.73 1dzdA12 ILE 39 HG12 0.01 -0.02 -0.21 -0.04 1.49 1.23 1dzdA12 ILE 39 HG13 0.01 0.09 -0.29 -0.04 1.21 0.97 1dzdA12 ILE 39 HG23 -0.01 0.01 -0.42 -0.04 0.93 0.48 1dzdA12 ILE 39 HD13 -0.01 0.00 -0.44 -0.04 0.88 0.40 1dzdA12 LEU 40 H -0.01 0.53 -0.04 -0.55 8.37 8.30 1dzdA12 LEU 40 HA -0.06 0.11 0.19 -0.75 4.35 3.84 1dzdA12 LEU 40 HB2 -0.06 0.30 0.19 -0.04 1.64 2.03 1dzdA12 LEU 40 HB3 -0.12 -0.22 -0.14 -0.04 1.64 1.12 1dzdA12 LEU 40 HG -0.27 0.01 0.04 -0.04 1.64 1.38 1dzdA12 LEU 40 HD13 -0.06 0.01 0.02 -0.04 0.93 0.86 1dzdA12 LEU 40 HD23 -0.37 -0.00 0.04 -0.04 0.89 0.52 1dzdA12 PRO 41 HA -0.02 0.16 0.30 -0.51 4.44 4.37 1dzdA12 PRO 41 HB2 -0.04 0.04 0.09 -0.04 2.28 2.33 1dzdA12 PRO 41 HB3 -0.00 0.12 0.15 -0.04 2.02 2.24 1dzdA12 PRO 41 HG2 -0.19 -0.03 0.12 -0.04 2.03 1.89 1dzdA12 PRO 41 HG3 -0.09 0.07 0.11 -0.04 2.03 2.09 1dzdA12 PRO 41 HD2 -0.45 0.04 0.22 -0.04 3.68 3.45 1dzdA12 PRO 41 HD3 0.01 0.19 0.18 -0.04 3.65 3.99 1dzdA12 ASP 42 H -0.09 0.06 -0.35 -0.55 8.40 7.47 1dzdA12 ASP 42 HA -0.02 0.12 0.32 -0.75 4.63 4.29 1dzdA12 ASP 42 HB2 -0.06 -0.05 -0.01 -0.04 2.71 2.55 1dzdA12 ASP 42 HB3 -0.03 0.02 0.14 -0.04 2.70 2.80 1dzdA12 GLY 43 H -0.01 0.46 -0.63 -0.55 8.43 7.70 1dzdA12 GLY 43 HA2 0.03 0.11 0.17 -0.51 4.01 3.82 1dzdA12 GLY 43 HA3 0.05 0.01 0.33 -0.51 4.01 3.89 1dzdA12 THR 44 H -0.01 0.28 -0.30 -0.55 8.28 7.70 1dzdA12 THR 44 HA 0.03 0.16 0.15 -0.75 4.39 3.97 1dzdA12 THR 44 HB -0.03 -0.08 0.08 -0.04 4.32 4.24 1dzdA12 THR 44 HG23 -0.01 0.01 -0.12 -0.04 1.22 1.06 1dzdA12 VAL 45 H 0.05 0.36 0.19 -0.55 8.24 8.29 1dzdA12 VAL 45 HA 0.01 0.03 0.88 -0.75 4.13 4.30 1dzdA12 VAL 45 HB 0.07 0.10 0.09 -0.04 2.12 2.34 1dzdA12 VAL 45 HG13 0.02 0.01 0.05 -0.04 0.97 1.02 1dzdA12 VAL 45 HG23 0.05 -0.01 -0.29 -0.04 0.95 0.66 1dzdA12 ASP 46 H -0.01 0.37 0.02 -0.55 8.40 8.23 1dzdA12 ASP 46 HA -0.03 -0.30 0.66 -0.75 4.63 4.20 1dzdA12 ASP 46 HB2 -0.02 0.00 0.01 -0.04 2.71 2.65 1dzdA12 ASP 46 HB3 -0.04 0.26 0.03 -0.04 2.70 2.90 1dzdA12 GLY 47 H -0.08 -0.01 -0.57 -0.55 8.43 7.22 1dzdA12 GLY 47 HA2 -0.00 0.27 0.47 -0.51 4.01 4.25 1dzdA12 GLY 47 HA3 -0.24 0.10 0.03 -0.51 4.01 3.40 1dzdA12 THR 48 H 0.09 0.17 0.03 -0.55 8.28 8.02 1dzdA12 THR 48 HA 0.03 0.11 0.65 -0.75 4.39 4.43 1dzdA12 THR 48 HB 0.02 0.22 -0.49 -0.04 4.32 4.03 1dzdA12 THR 48 HG23 0.06 -0.00 -0.05 -0.04 1.22 1.19 1dzdA12 ARG 49 H 0.11 0.21 0.19 -0.55 8.46 8.42 1dzdA12 ARG 49 HA 0.11 0.20 0.69 -0.75 4.34 4.58 1dzdA12 ARG 49 HB2 0.06 -0.03 0.10 -0.04 1.90 1.98 1dzdA12 ARG 49 HB3 0.05 0.02 0.08 -0.04 1.80 1.91 1dzdA12 ARG 49 HG2 0.16 -0.03 0.16 -0.04 1.67 1.93 1dzdA12 ARG 49 HG3 0.07 0.01 0.09 -0.04 1.67 1.80 1dzdA12 ARG 49 HD2 0.04 -0.04 0.07 -0.04 3.22 3.25 1dzdA12 ARG 49 HD3 0.06 0.03 0.10 -0.04 3.22 3.37 1dzdA12 ASP 50 H 0.05 0.02 -0.37 -0.55 8.40 7.55 1dzdA12 ASP 50 HA 0.01 0.19 0.62 -0.75 4.63 4.70 1dzdA12 ASP 50 HB2 0.01 0.01 0.05 -0.04 2.71 2.74 1dzdA12 ASP 50 HB3 0.02 0.06 -0.08 -0.04 2.70 2.65 1dzdA12 ARG 51 H 0.01 0.30 -0.24 -0.55 8.46 7.97 1dzdA12 ARG 51 HA -0.07 0.02 0.34 -0.75 4.34 3.88 1dzdA12 ARG 51 HB2 -0.04 0.04 0.08 -0.04 1.90 1.93 1dzdA12 ARG 51 HB3 -0.24 -0.01 -0.02 -0.04 1.80 1.49 1dzdA12 ARG 51 HG2 0.02 -0.07 -0.12 -0.04 1.67 1.46 1dzdA12 ARG 51 HG3 0.07 0.01 -0.08 -0.04 1.67 1.64 1dzdA12 ARG 51 HD2 0.16 -0.00 -0.03 -0.04 3.22 3.30 1dzdA12 ARG 51 HD3 0.28 0.13 -0.06 -0.04 3.22 3.53 1dzdA12 SER 52 H -0.04 0.49 0.29 -0.55 8.46 8.66 1dzdA12 SER 52 HA -0.10 0.03 0.63 -0.75 4.49 4.30 1dzdA12 SER 52 HB2 0.01 0.10 0.15 -0.04 3.95 4.17 1dzdA12 SER 52 HB3 0.04 -0.05 0.24 -0.04 3.93 4.12 1dzdA12 ASP 53 H -0.15 0.25 0.19 -0.55 8.40 8.14 1dzdA12 ASP 53 HA -0.26 0.07 0.25 -0.75 4.63 3.94 1dzdA12 ASP 53 HB2 -0.12 -0.04 0.14 -0.04 2.71 2.65 1dzdA12 ASP 53 HB3 -0.13 0.02 0.19 -0.04 2.70 2.74 1dzdA12 GLN 54 H -0.39 0.51 -0.71 -0.55 8.47 7.34 1dzdA12 GLN 54 HA -0.20 0.20 0.74 -0.75 4.36 4.35 1dzdA12 GLN 54 HB2 -0.27 -0.02 -0.21 -0.04 2.15 1.60 1dzdA12 GLN 54 HB3 -0.83 -0.14 0.07 -0.04 2.02 1.09 1dzdA12 GLN 54 HG2 -0.13 0.11 -0.04 -0.04 2.40 2.30 1dzdA12 GLN 54 HG3 -0.11 0.01 0.04 -0.04 2.39 2.28 1dzdA12 GLN 54 HE21 0.07 -0.09 0.07 -0.04 6.97 6.98 1dzdA12 GLN 54 HE22 0.00 0.46 0.15 -0.04 7.69 8.25 1dzdA12 HIS 55 H -1.10 0.12 0.08 -0.55 8.41 6.96 1dzdA12 HIS 55 HA -0.06 0.04 -0.14 -0.75 4.63 3.72 1dzdA12 HIS 55 HB2 -0.07 0.03 0.08 -0.04 3.26 3.27 1dzdA12 HIS 55 HB3 -0.05 0.03 0.02 -0.04 3.20 3.16 1dzdA12 HIS 55 HD2 -0.04 0.08 0.05 -0.04 6.97 7.01 1dzdA12 HIS 55 HE1 -0.04 0.00 0.07 -0.04 7.75 7.73 1dzdA12 ILE 56 H -0.21 0.13 -0.21 -0.55 8.25 7.42 1dzdA12 ILE 56 HA -0.10 -0.17 -0.05 -0.75 4.18 3.10 1dzdA12 ILE 56 HB -1.19 -0.02 -0.05 -0.04 1.89 0.59 1dzdA12 ILE 56 HG12 -0.38 0.17 -0.11 -0.04 1.49 1.12 1dzdA12 ILE 56 HG13 -0.45 0.09 -0.25 -0.04 1.21 0.56 1dzdA12 ILE 56 HG23 -0.23 -0.02 -0.07 -0.04 0.93 0.57 1dzdA12 ILE 56 HD13 -0.86 -0.01 -0.19 -0.04 0.88 -0.22 1dzdA12 GLN 57 H -0.14 0.53 -0.39 -0.55 8.47 7.92 1dzdA12 GLN 57 HA -0.02 -0.03 0.18 -0.75 4.36 3.74 1dzdA12 GLN 57 HB2 -0.07 -0.08 0.15 -0.04 2.15 2.11 1dzdA12 GLN 57 HB3 -0.03 0.35 0.18 -0.04 2.02 2.48 1dzdA12 GLN 57 HG2 -0.19 -0.00 -0.20 -0.04 2.40 1.96 1dzdA12 GLN 57 HG3 -0.11 0.02 -0.01 -0.04 2.39 2.25 1dzdA12 GLN 57 HE21 -0.13 -0.08 -0.03 -0.04 6.97 6.70 1dzdA12 GLN 57 HE22 -0.12 0.11 0.02 -0.04 7.69 7.66 1dzdA12 LEU 58 H 0.15 0.21 0.36 -0.55 8.37 8.55 1dzdA12 LEU 58 HA 0.02 0.17 0.91 -0.75 4.35 4.70 1dzdA12 LEU 58 HB2 0.04 -0.01 0.03 -0.04 1.64 1.67 1dzdA12 LEU 58 HB3 0.09 -0.02 0.01 -0.04 1.64 1.68 1dzdA12 LEU 58 HG 0.25 -0.05 0.15 -0.04 1.64 1.94 1dzdA12 LEU 58 HD13 0.11 0.02 -0.11 -0.04 0.93 0.90 1dzdA12 LEU 58 HD23 0.24 0.05 0.04 -0.04 0.89 1.18 1dzdA12 GLN 59 H 0.01 0.96 0.47 -0.55 8.47 9.36 1dzdA12 GLN 59 HA 0.06 0.21 0.56 -0.75 4.36 4.44 1dzdA12 GLN 59 HB2 0.02 0.01 -0.07 -0.04 2.15 2.06 1dzdA12 GLN 59 HB3 0.01 -0.04 0.05 -0.04 2.02 1.99 1dzdA12 GLN 59 HG2 0.04 -0.00 -0.00 -0.04 2.40 2.39 1dzdA12 GLN 59 HG3 0.05 0.13 0.26 -0.04 2.39 2.78 1dzdA12 GLN 59 HE21 0.01 0.00 0.01 -0.04 6.97 6.96 1dzdA12 GLN 59 HE22 0.01 0.02 -0.02 -0.04 7.69 7.66 1dzdA12 LEU 60 H 0.06 0.20 0.18 -0.55 8.37 8.26 1dzdA12 LEU 60 HA 0.09 0.44 1.28 -0.75 4.35 5.40 1dzdA12 LEU 60 HB2 0.06 -0.03 -0.35 -0.04 1.64 1.28 1dzdA12 LEU 60 HB3 0.03 0.01 -0.35 -0.04 1.64 1.28 1dzdA12 LEU 60 HG 0.09 -0.01 -0.08 -0.04 1.64 1.60 1dzdA12 LEU 60 HD13 0.06 0.02 -0.14 -0.04 0.93 0.83 1dzdA12 LEU 60 HD23 0.08 -0.01 0.04 -0.04 0.89 0.97 1dzdA12 SER 61 H 0.16 0.73 0.25 -0.55 8.46 9.06 1dzdA12 SER 61 HA 0.10 0.12 0.50 -0.75 4.49 4.45 1dzdA12 SER 61 HB2 0.33 -0.06 0.26 -0.04 3.95 4.44 1dzdA12 SER 61 HB3 0.17 0.04 0.09 -0.04 3.93 4.19 1dzdA12 ALA 62 H 0.07 0.25 0.20 -0.55 8.40 8.38 1dzdA12 ALA 62 HA 0.00 0.22 0.86 -0.75 4.34 4.67 1dzdA12 ALA 62 HB3 0.04 0.02 0.08 -0.04 1.41 1.51 1dzdA12 GLU 63 H -0.08 0.74 0.04 -0.55 8.60 8.75 1dzdA12 GLU 63 HA 0.02 0.12 0.67 -0.75 4.29 4.34 1dzdA12 GLU 63 HB2 -0.01 0.06 -0.06 -0.04 2.09 2.04 1dzdA12 GLU 63 HB3 -0.19 -0.05 0.09 -0.04 1.99 1.79 1dzdA12 GLU 63 HG2 -0.00 -0.03 0.01 -0.04 2.34 2.27 1dzdA12 GLU 63 HG3 0.05 0.03 0.06 -0.04 2.34 2.44 1dzdA12 SER 64 H 0.01 0.19 -0.30 -0.55 8.46 7.81 1dzdA12 SER 64 HA 0.01 0.05 0.24 -0.75 4.49 4.03 1dzdA12 SER 64 HB2 0.00 0.02 0.07 -0.04 3.95 4.01 1dzdA12 SER 64 HB3 0.00 0.00 -0.27 -0.04 3.93 3.63 1dzdA12 VAL 65 H -0.00 0.18 0.16 -0.55 8.24 8.03 1dzdA12 VAL 65 HA 0.02 0.03 0.33 -0.75 4.13 3.75 1dzdA12 VAL 65 HB 0.01 -0.00 0.13 -0.04 2.12 2.21 1dzdA12 VAL 65 HG13 -0.00 0.01 0.17 -0.04 0.97 1.11 1dzdA12 VAL 65 HG23 0.01 0.02 0.01 -0.04 0.95 0.94 1dzdA12 GLY 66 H 0.03 0.27 0.28 -0.55 8.43 8.46 1dzdA12 GLY 66 HA2 0.07 0.07 0.41 -0.51 4.01 4.04 1dzdA12 GLY 66 HA3 0.06 0.06 0.44 -0.51 4.01 4.06 1dzdA12 GLU 67 H 0.00 0.15 -1.19 -0.55 8.60 7.01 1dzdA12 GLU 67 HA -0.00 -0.04 -0.14 -0.75 4.29 3.36 1dzdA12 GLU 67 HB2 -0.06 0.13 -0.21 -0.04 2.09 1.91 1dzdA12 GLU 67 HB3 -0.15 -0.06 -0.12 -0.04 1.99 1.62 1dzdA12 GLU 67 HG2 -0.05 -0.06 -0.07 -0.04 2.34 2.11 1dzdA12 GLU 67 HG3 -0.02 0.28 0.01 -0.04 2.34 2.57 1dzdA12 VAL 68 H 0.02 0.25 0.27 -0.55 8.24 8.22 1dzdA12 VAL 68 HA -0.06 0.13 0.99 -0.75 4.13 4.44 1dzdA12 VAL 68 HB 0.02 0.00 0.44 -0.04 2.12 2.54 1dzdA12 VAL 68 HG13 -0.01 0.08 -0.12 -0.04 0.97 0.88 1dzdA12 VAL 68 HG23 0.08 -0.02 -0.27 -0.04 0.95 0.70 1dzdA12 TYR 69 H 0.08 0.51 0.03 -0.55 8.29 8.36 1dzdA12 TYR 69 HA 0.07 0.33 0.60 -0.75 4.56 4.81 1dzdA12 TYR 69 HB2 0.09 0.18 0.30 -0.04 3.06 3.60 1dzdA12 TYR 69 HB3 0.22 -0.01 -0.02 -0.04 2.98 3.12 1dzdA12 TYR 69 HD2 0.00 0.11 -0.15 -0.04 7.15 7.07 1dzdA12 TYR 69 HE2 -0.09 0.03 -0.18 -0.04 6.85 6.57 1dzdA12 ILE 70 H 0.34 0.41 0.24 -0.55 8.25 8.69 1dzdA12 ILE 70 HA 0.08 0.19 0.84 -0.75 4.18 4.53 1dzdA12 ILE 70 HB 0.13 0.00 0.17 -0.04 1.89 2.15 1dzdA12 ILE 70 HG12 -0.09 -0.03 -0.26 -0.04 1.49 1.06 1dzdA12 ILE 70 HG13 0.09 0.03 -0.27 -0.04 1.21 1.01 1dzdA12 ILE 70 HG23 -0.02 -0.02 -0.16 -0.04 0.93 0.69 1dzdA12 ILE 70 HD13 -0.71 0.01 -0.12 -0.04 0.88 0.02 1dzdA12 LYS 71 H -0.01 0.80 0.49 -0.55 8.42 9.15 1dzdA12 LYS 71 HA -0.43 0.21 0.71 -0.75 4.32 4.05 1dzdA12 LYS 71 HB2 -0.20 -0.01 0.01 -0.04 1.87 1.63 1dzdA12 LYS 71 HB3 -0.11 -0.01 0.09 -0.04 1.79 1.72 1dzdA12 LYS 71 HG2 -0.30 -0.06 -0.19 -0.04 1.46 0.87 1dzdA12 LYS 71 HG3 -0.98 0.04 -0.18 -0.04 1.46 0.29 1dzdA12 LYS 71 HD2 -0.12 0.04 -0.11 -0.04 1.69 1.45 1dzdA12 LYS 71 HD3 -0.06 -0.02 -0.08 -0.04 1.68 1.48 1dzdA12 LYS 71 HE2 -0.02 -0.01 -0.07 -0.04 2.99 2.85 1dzdA12 LYS 71 HE3 -0.06 -0.05 -0.12 -0.04 2.99 2.71 1dzdA12 SER 72 H -0.20 0.51 0.24 -0.55 8.46 8.46 1dzdA12 SER 72 HA -0.04 0.24 0.87 -0.75 4.49 4.81 1dzdA12 SER 72 HB2 -0.03 0.11 0.10 -0.04 3.95 4.09 1dzdA12 SER 72 HB3 -0.04 0.06 -0.02 -0.04 3.93 3.90 1dzdA12 THR 73 H -0.03 0.38 0.07 -0.55 8.28 8.15 1dzdA12 THR 73 HA -0.05 -0.03 0.05 -0.75 4.39 3.61 1dzdA12 THR 73 HB -0.01 -0.05 0.02 -0.04 4.32 4.23 1dzdA12 THR 73 HG23 -0.01 0.02 -0.14 -0.04 1.22 1.05 1dzdA12 GLU 74 H -0.04 0.27 -0.33 -0.55 8.60 7.95 1dzdA12 GLU 74 HA -0.03 0.14 0.84 -0.75 4.29 4.48 1dzdA12 GLU 74 HB2 -0.07 0.18 0.01 -0.04 2.09 2.18 1dzdA12 GLU 74 HB3 -0.08 -0.17 -0.05 -0.04 1.99 1.65 1dzdA12 GLU 74 HG2 -0.08 0.04 0.09 -0.04 2.34 2.34 1dzdA12 GLU 74 HG3 -0.05 -0.04 0.10 -0.04 2.34 2.31 1dzdA12 THR 75 H -0.03 0.59 0.04 -0.55 8.28 8.32 1dzdA12 THR 75 HA 0.00 0.11 0.61 -0.75 4.39 4.36 1dzdA12 THR 75 HB 0.01 -0.01 -0.17 -0.04 4.32 4.11 1dzdA12 THR 75 HG23 0.12 -0.01 -0.03 -0.04 1.22 1.26 1dzdA12 GLY 76 H -0.06 0.41 0.31 -0.55 8.43 8.54 1dzdA12 GLY 76 HA2 -0.15 -0.04 0.17 -0.51 4.01 3.47 1dzdA12 GLY 76 HA3 -0.06 0.05 0.11 -0.51 4.01 3.59 1dzdA12 GLN 77 H -0.12 0.07 0.17 -0.55 8.47 8.05 1dzdA12 GLN 77 HA -0.02 0.24 0.74 -0.75 4.36 4.57 1dzdA12 GLN 77 HB2 -0.03 0.02 -0.13 -0.04 2.15 1.97 1dzdA12 GLN 77 HB3 0.00 -0.02 -0.21 -0.04 2.02 1.75 1dzdA12 GLN 77 HG2 0.01 -0.01 -0.08 -0.04 2.40 2.29 1dzdA12 GLN 77 HG3 0.01 0.05 -0.09 -0.04 2.39 2.32 1dzdA12 GLN 77 HE21 -0.01 0.11 -0.18 -0.04 6.97 6.86 1dzdA12 GLN 77 HE22 0.00 0.03 -0.16 -0.04 7.69 7.52 1dzdA12 TYR 78 H 0.15 0.84 0.06 -0.55 8.29 8.79 1dzdA12 TYR 78 HA 0.01 0.25 0.83 -0.75 4.56 4.89 1dzdA12 TYR 78 HB2 -0.09 0.13 -0.12 -0.04 3.06 2.93 1dzdA12 TYR 78 HB3 -0.05 -0.04 -0.17 -0.04 2.98 2.69 1dzdA12 TYR 78 HD2 -0.06 0.05 -0.20 -0.04 7.15 6.90 1dzdA12 TYR 78 HE2 -0.10 0.02 -0.10 -0.04 6.85 6.63 1dzdA12 LEU 79 H 0.07 0.68 0.24 -0.55 8.37 8.82 1dzdA12 LEU 79 HA 0.09 -0.04 0.55 -0.75 4.35 4.19 1dzdA12 LEU 79 HB2 0.06 -0.02 0.05 -0.04 1.64 1.69 1dzdA12 LEU 79 HB3 0.23 -0.00 0.25 -0.04 1.64 2.08 1dzdA12 LEU 79 HG 0.29 0.04 -0.16 -0.04 1.64 1.77 1dzdA12 LEU 79 HD13 0.05 -0.02 -0.01 -0.04 0.93 0.91 1dzdA12 LEU 79 HD23 -0.18 -0.02 -0.05 -0.04 0.89 0.61 1dzdA12 ALA 80 H -0.01 0.46 0.42 -0.55 8.40 8.73 1dzdA12 ALA 80 HA 0.01 0.25 0.65 -0.75 4.34 4.50 1dzdA12 ALA 80 HB3 -0.61 0.01 0.03 -0.04 1.41 0.80 1dzdA12 MET 81 H 0.18 0.34 0.22 -0.55 8.47 8.66 1dzdA12 MET 81 HA 0.45 0.23 0.94 -0.75 4.52 5.38 1dzdA12 MET 81 HB2 0.45 0.02 -0.19 -0.04 2.15 2.39 1dzdA12 MET 81 HB3 0.55 -0.02 0.09 -0.04 2.03 2.61 1dzdA12 MET 81 HG2 0.50 -0.07 -0.18 -0.04 2.63 2.84 1dzdA12 MET 81 HG3 0.31 0.06 -0.11 -0.04 2.56 2.78 1dzdA12 MET 81 HE3 0.45 0.01 -0.24 -0.04 2.10 2.28 1dzdA12 ASP 82 H 0.37 0.72 0.30 -0.55 8.40 9.24 1dzdA12 ASP 82 HA 0.34 0.17 0.82 -0.75 4.63 5.20 1dzdA12 ASP 82 HB2 0.02 -0.09 0.05 -0.04 2.71 2.65 1dzdA12 ASP 82 HB3 -0.22 0.07 0.06 -0.04 2.70 2.57 1dzdA12 THR 83 H 0.23 0.19 0.13 -0.55 8.28 8.29 1dzdA12 THR 83 HA 0.53 0.09 0.02 -0.75 4.39 4.27 1dzdA12 THR 83 HB 0.16 0.08 0.06 -0.04 4.32 4.57 1dzdA12 THR 83 HG23 0.14 0.01 0.03 -0.04 1.22 1.36 1dzdA12 ASP 84 H 0.15 0.02 -0.35 -0.55 8.40 7.68 1dzdA12 ASP 84 HA 0.13 0.18 0.75 -0.75 4.63 4.93 1dzdA12 ASP 84 HB2 0.05 -0.03 0.05 -0.04 2.71 2.74 1dzdA12 ASP 84 HB3 0.03 -0.06 -0.03 -0.04 2.70 2.60 1dzdA12 GLY 85 H 0.14 0.43 -0.06 -0.55 8.43 8.39 1dzdA12 GLY 85 HA2 -1.29 -0.06 0.19 -0.51 4.01 2.34 1dzdA12 GLY 85 HA3 -0.58 0.41 0.52 -0.51 4.01 3.86 1dzdA12 LEU 86 H 0.01 0.05 -0.13 -0.55 8.37 7.76 1dzdA12 LEU 86 HA -0.02 -0.00 0.10 -0.75 4.35 3.67 1dzdA12 LEU 86 HB2 0.02 -0.06 -0.09 -0.04 1.64 1.47 1dzdA12 LEU 86 HB3 0.02 0.06 -0.05 -0.04 1.64 1.63 1dzdA12 LEU 86 HG -0.02 -0.02 -0.26 -0.04 1.64 1.30 1dzdA12 LEU 86 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.84 1dzdA12 LEU 86 HD23 -0.07 -0.00 -0.26 -0.04 0.89 0.52 1dzdA12 LEU 87 H 0.07 0.08 0.30 -0.55 8.37 8.28 1dzdA12 LEU 87 HA 0.28 0.32 0.86 -0.75 4.35 5.05 1dzdA12 LEU 87 HB2 0.08 -0.04 0.29 -0.04 1.64 1.93 1dzdA12 LEU 87 HB3 0.13 0.06 0.10 -0.04 1.64 1.89 1dzdA12 LEU 87 HG 0.09 -0.09 0.07 -0.04 1.64 1.67 1dzdA12 LEU 87 HD13 0.05 -0.04 0.02 -0.04 0.93 0.92 1dzdA12 LEU 87 HD23 0.23 0.01 -0.13 -0.04 0.89 0.97 1dzdA12 TYR 88 H 0.35 0.67 0.37 -0.55 8.29 9.13 1dzdA12 TYR 88 HA 0.05 0.18 1.02 -0.75 4.56 5.05 1dzdA12 TYR 88 HB2 0.05 0.06 0.03 -0.04 3.06 3.16 1dzdA12 TYR 88 HB3 0.05 0.00 -0.11 -0.04 2.98 2.88 1dzdA12 TYR 88 HD2 0.08 0.07 -0.11 -0.04 7.15 7.16 1dzdA12 TYR 88 HE2 0.08 0.05 -0.42 -0.04 6.85 6.52 1dzdA12 GLY 89 H 0.12 0.58 0.05 -0.55 8.43 8.64 1dzdA12 GLY 89 HA2 0.01 0.17 0.22 -0.51 4.01 3.90 1dzdA12 GLY 89 HA3 0.03 -0.03 0.08 -0.51 4.01 3.58 1dzdA12 SER 90 H -0.22 0.55 -0.05 -0.55 8.46 8.20 1dzdA12 SER 90 HA 0.03 -0.04 0.45 -0.75 4.49 4.17 1dzdA12 SER 90 HB2 -0.64 -0.06 0.06 -0.04 3.95 3.27 1dzdA12 SER 90 HB3 -0.32 0.13 0.13 -0.04 3.93 3.84 1dzdA12 GLN 91 H 0.04 0.09 0.21 -0.55 8.47 8.27 1dzdA12 GLN 91 HA 0.15 0.18 0.74 -0.75 4.36 4.67 1dzdA12 GLN 91 HB2 0.02 -0.10 0.12 -0.04 2.15 2.16 1dzdA12 GLN 91 HB3 0.02 0.02 -0.04 -0.04 2.02 1.98 1dzdA12 GLN 91 HG2 0.03 -0.02 0.06 -0.04 2.40 2.43 1dzdA12 GLN 91 HG3 0.05 0.11 0.11 -0.04 2.39 2.62 1dzdA12 GLN 91 HE21 0.05 0.10 0.06 -0.04 6.97 7.13 1dzdA12 GLN 91 HE22 0.04 0.07 0.02 -0.04 7.69 7.77 1dzdA12 THR 92 H -0.04 -0.02 -0.04 -0.55 8.28 7.63 1dzdA12 THR 92 HA -0.24 0.22 0.65 -0.75 4.39 4.26 1dzdA12 THR 92 HB -0.12 -0.01 -0.24 -0.04 4.32 3.91 1dzdA12 THR 92 HG23 -0.07 0.01 -0.03 -0.04 1.22 1.09 1dzdA12 PRO 93 HA -0.37 0.07 0.78 -0.51 4.44 4.41 1dzdA12 PRO 93 HB2 -1.75 0.01 0.01 -0.04 2.28 0.51 1dzdA12 PRO 93 HB3 -1.36 0.06 -0.02 -0.04 2.02 0.66 1dzdA12 PRO 93 HG2 -0.61 -0.01 0.13 -0.04 2.03 1.51 1dzdA12 PRO 93 HG3 -0.93 0.07 0.03 -0.04 2.03 1.16 1dzdA12 PRO 93 HD2 -0.42 0.05 0.21 -0.04 3.68 3.48 1dzdA12 PRO 93 HD3 -0.90 0.35 0.11 -0.04 3.65 3.17 1dzdA12 ASN 94 H -0.08 0.17 0.15 -0.55 8.53 8.21 1dzdA12 ASN 94 HA 0.00 0.22 0.59 -0.75 4.76 4.81 1dzdA12 ASN 94 HB2 -0.05 0.13 -0.07 -0.04 2.88 2.85 1dzdA12 ASN 94 HB3 -0.05 0.01 0.07 -0.04 2.79 2.79 1dzdA12 ASN 94 HD21 -0.02 0.04 0.08 -0.04 7.03 7.08 1dzdA12 ASN 94 HD22 -0.03 0.12 0.08 -0.04 7.74 7.87 1dzdA12 GLU 95 H -0.03 0.24 0.14 -0.55 8.60 8.41 1dzdA12 GLU 95 HA -0.10 0.13 0.52 -0.75 4.29 4.08 1dzdA12 GLU 95 HB2 -0.08 -0.02 -0.03 -0.04 2.09 1.91 1dzdA12 GLU 95 HB3 -0.10 -0.02 -0.09 -0.04 1.99 1.74 1dzdA12 GLU 95 HG2 -0.06 0.06 0.05 -0.04 2.34 2.35 1dzdA12 GLU 95 HG3 -0.04 -0.02 0.11 -0.04 2.34 2.35 1dzdA12 GLU 96 H -0.07 0.06 -0.23 -0.55 8.60 7.82 1dzdA12 GLU 96 HA -0.08 0.05 0.71 -0.75 4.29 4.22 1dzdA12 GLU 96 HB2 -0.02 -0.06 0.11 -0.04 2.09 2.07 1dzdA12 GLU 96 HB3 0.07 0.08 0.16 -0.04 1.99 2.25 1dzdA12 GLU 96 HG2 -0.02 0.05 0.16 -0.04 2.34 2.49 1dzdA12 GLU 96 HG3 -0.02 -0.12 0.09 -0.04 2.34 2.25 1dzdA12 CYS 97 H -0.11 0.28 -0.14 -0.55 8.50 7.97 1dzdA12 CYS 97 HA -0.32 0.38 0.95 -0.75 4.58 4.83 1dzdA12 CYS 97 HB2 -0.04 -0.03 0.00 -0.04 2.97 2.86 1dzdA12 CYS 97 HB3 0.07 -0.10 0.12 -0.04 2.97 3.02 1dzdA12 LEU 98 H -0.28 0.04 0.03 -0.55 8.37 7.61 1dzdA12 LEU 98 HA -0.45 0.22 0.68 -0.75 4.35 4.04 1dzdA12 LEU 98 HB2 -0.37 0.02 -0.05 -0.04 1.64 1.20 1dzdA12 LEU 98 HB3 -0.26 -0.08 0.12 -0.04 1.64 1.37 1dzdA12 LEU 98 HG -0.30 -0.08 -0.16 -0.04 1.64 1.06 1dzdA12 LEU 98 HD13 -1.33 0.04 -0.41 -0.04 0.93 -0.81 1dzdA12 LEU 98 HD23 -0.35 0.02 -0.09 -0.04 0.89 0.43 1dzdA12 PHE 99 H -0.07 0.23 0.25 -0.55 8.34 8.20 1dzdA12 PHE 99 HA 0.03 0.36 1.08 -0.75 4.62 5.33 1dzdA12 PHE 99 HB2 -0.16 0.06 0.05 -0.04 3.15 3.05 1dzdA12 PHE 99 HB3 0.13 -0.06 -0.34 -0.04 3.06 2.76 1dzdA12 PHE 99 HD2 0.02 0.03 -0.37 -0.04 7.28 6.92 1dzdA12 PHE 99 HE2 0.11 0.04 0.02 -0.04 7.38 7.51 1dzdA12 PHE 99 HZ 0.11 -0.11 -0.23 -0.04 7.32 7.05 1dzdA12 LEU 100 H 0.19 0.53 0.12 -0.55 8.37 8.67 1dzdA12 LEU 100 HA 0.12 -0.01 0.14 -0.75 4.35 3.84 1dzdA12 LEU 100 HB2 0.06 0.05 0.15 -0.04 1.64 1.87 1dzdA12 LEU 100 HB3 0.07 -0.02 -0.01 -0.04 1.64 1.64 1dzdA12 LEU 100 HG 0.05 0.02 0.01 -0.04 1.64 1.68 1dzdA12 LEU 100 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.83 1dzdA12 LEU 100 HD23 0.02 0.00 -0.02 -0.04 0.89 0.84 1dzdA12 GLU 101 H 0.16 0.39 0.29 -0.55 8.60 8.89 1dzdA12 GLU 101 HA 0.17 0.15 0.72 -0.75 4.29 4.58 1dzdA12 GLU 101 HB2 0.12 -0.13 0.34 -0.04 2.09 2.39 1dzdA12 GLU 101 HB3 0.10 -0.05 0.12 -0.04 1.99 2.12 1dzdA12 GLU 101 HG2 0.54 0.03 0.06 -0.04 2.34 2.93 1dzdA12 GLU 101 HG3 0.20 0.15 0.10 -0.04 2.34 2.75 1dzdA12 ARG 102 H -0.03 0.90 0.44 -0.55 8.46 9.22 1dzdA12 ARG 102 HA 0.11 0.03 0.66 -0.75 4.34 4.39 1dzdA12 ARG 102 HB2 -0.06 -0.09 0.15 -0.04 1.90 1.86 1dzdA12 ARG 102 HB3 0.18 -0.03 -0.01 -0.04 1.80 1.90 1dzdA12 ARG 102 HG2 0.10 0.29 -0.10 -0.04 1.67 1.92 1dzdA12 ARG 102 HG3 0.22 -0.11 -0.13 -0.04 1.67 1.61 1dzdA12 ARG 102 HD2 0.13 0.03 -0.13 -0.04 3.22 3.21 1dzdA12 ARG 102 HD3 0.04 -0.04 -0.09 -0.04 3.22 3.09 1dzdA12 LEU 103 H 0.08 0.18 0.19 -0.55 8.37 8.27 1dzdA12 LEU 103 HA -0.02 0.27 0.42 -0.75 4.35 4.27 1dzdA12 LEU 103 HB2 0.01 0.04 -0.10 -0.04 1.64 1.55 1dzdA12 LEU 103 HB3 0.02 -0.05 0.02 -0.04 1.64 1.59 1dzdA12 LEU 103 HG -0.03 -0.15 -0.30 -0.04 1.64 1.12 1dzdA12 LEU 103 HD13 -0.05 0.06 -0.37 -0.04 0.93 0.53 1dzdA12 LEU 103 HD23 -0.02 0.01 -0.12 -0.04 0.89 0.71 1dzdA12 GLU 104 H 0.01 0.74 0.24 -0.55 8.60 9.05 1dzdA12 GLU 104 HA -0.01 0.05 0.31 -0.75 4.29 3.89 1dzdA12 GLU 104 HB2 0.10 0.22 0.16 -0.04 2.09 2.52 1dzdA12 GLU 104 HB3 -0.01 -0.12 0.21 -0.04 1.99 2.03 1dzdA12 GLU 104 HG2 0.03 0.12 -0.09 -0.04 2.34 2.36 1dzdA12 GLU 104 HG3 -0.08 -0.07 -0.05 -0.04 2.34 2.10 1dzdA12 GLU 105 H -0.02 0.21 -0.58 -0.55 8.60 7.67 1dzdA12 GLU 105 HA -0.05 -0.01 0.28 -0.75 4.29 3.76 1dzdA12 GLU 105 HB2 -0.03 0.00 0.05 -0.04 2.09 2.07 1dzdA12 GLU 105 HB3 -0.04 0.07 0.32 -0.04 1.99 2.30 1dzdA12 GLU 105 HG2 -0.03 -0.02 0.00 -0.04 2.34 2.26 1dzdA12 GLU 105 HG3 -0.04 -0.01 -0.08 -0.04 2.34 2.16 1dzdA12 ASN 106 H -0.03 0.54 -0.37 -0.55 8.53 8.12 1dzdA12 ASN 106 HA -0.33 0.08 0.59 -0.75 4.76 4.34 1dzdA12 ASN 106 HB2 0.05 0.10 0.08 -0.04 2.88 3.06 1dzdA12 ASN 106 HB3 0.28 -0.04 -0.17 -0.04 2.79 2.82 1dzdA12 ASN 106 HD21 0.15 0.01 0.00 -0.04 7.03 7.15 1dzdA12 ASN 106 HD22 0.11 0.03 0.01 -0.04 7.74 7.85 1dzdA12 HIS 107 H -0.50 0.12 0.04 -0.55 8.41 7.52 1dzdA12 HIS 107 HA -0.07 0.07 -0.17 -0.75 4.63 3.71 1dzdA12 HIS 107 HB2 -0.30 0.01 0.01 -0.04 3.26 2.94 1dzdA12 HIS 107 HB3 -0.15 0.04 0.07 -0.04 3.20 3.12 1dzdA12 HIS 107 HD2 -0.04 0.02 -0.02 -0.04 6.97 6.89 1dzdA12 HIS 107 HE1 -0.02 0.01 0.03 -0.04 7.75 7.72 1dzdA12 TYR 108 H -0.09 -0.00 -0.44 -0.55 8.29 7.21 1dzdA12 TYR 108 HA -0.13 0.03 0.07 -0.75 4.56 3.77 1dzdA12 TYR 108 HB2 -0.11 -0.05 -0.02 -0.04 3.06 2.84 1dzdA12 TYR 108 HB3 -0.17 0.01 -0.32 -0.04 2.98 2.45 1dzdA12 TYR 108 HD2 -0.09 0.08 -0.14 -0.04 7.15 6.96 1dzdA12 TYR 108 HE2 -0.03 0.00 -0.13 -0.04 6.85 6.66 1dzdA12 ASN 109 H -0.13 0.68 0.10 -0.55 8.53 8.63 1dzdA12 ASN 109 HA -0.23 0.09 0.68 -0.75 4.76 4.55 1dzdA12 ASN 109 HB2 -0.13 0.17 0.21 -0.04 2.88 3.09 1dzdA12 ASN 109 HB3 -1.00 -0.02 -0.01 -0.04 2.79 1.72 1dzdA12 ASN 109 HD21 0.03 -0.10 -0.12 -0.04 7.03 6.81 1dzdA12 ASN 109 HD22 -0.00 0.27 -0.06 -0.04 7.74 7.91 1dzdA12 THR 110 H -0.37 0.82 0.36 -0.55 8.28 8.54 1dzdA12 THR 110 HA -0.60 0.35 0.61 -0.75 4.39 3.99 1dzdA12 THR 110 HB -0.70 -0.08 0.12 -0.04 4.32 3.61 1dzdA12 THR 110 HG23 -0.54 0.02 -0.30 -0.04 1.22 0.36 1dzdA12 TYR 111 H 0.23 0.14 0.10 -0.55 8.29 8.20 1dzdA12 TYR 111 HA 0.12 0.53 0.94 -0.75 4.56 5.39 1dzdA12 TYR 111 HB2 -0.14 -0.10 0.07 -0.04 3.06 2.85 1dzdA12 TYR 111 HB3 -0.25 0.01 -0.18 -0.04 2.98 2.51 1dzdA12 TYR 111 HD2 0.22 0.06 -0.30 -0.04 7.15 7.09 1dzdA12 TYR 111 HE2 0.19 0.01 -0.13 -0.04 6.85 6.88 1dzdA12 ILE 112 H 0.11 0.34 0.11 -0.55 8.25 8.26 1dzdA12 ILE 112 HA -0.13 0.16 0.13 -0.75 4.18 3.59 1dzdA12 ILE 112 HB -0.01 -0.13 0.07 -0.04 1.89 1.77 1dzdA12 ILE 112 HG12 -0.35 -0.01 -0.03 -0.04 1.49 1.06 1dzdA12 ILE 112 HG13 -0.23 -0.01 -0.06 -0.04 1.21 0.88 1dzdA12 ILE 112 HG23 -0.07 0.00 -0.43 -0.04 0.93 0.40 1dzdA12 ILE 112 HD13 -1.22 -0.01 -0.23 -0.04 0.88 -0.62 1dzdA12 SER 113 H 0.35 0.77 0.31 -0.55 8.46 9.34 1dzdA12 SER 113 HA 0.22 0.21 0.64 -0.75 4.49 4.81 1dzdA12 SER 113 HB2 0.30 -0.11 0.14 -0.04 3.95 4.24 1dzdA12 SER 113 HB3 0.73 0.07 0.11 -0.04 3.93 4.81 1dzdA12 LYS 114 H -0.08 0.72 0.35 -0.55 8.42 8.85 1dzdA12 LYS 114 HA -0.04 0.01 0.41 -0.75 4.32 3.94 1dzdA12 LYS 114 HB2 -0.15 0.28 0.37 -0.04 1.87 2.33 1dzdA12 LYS 114 HB3 -0.09 -0.11 0.07 -0.04 1.79 1.62 1dzdA12 LYS 114 HG2 -0.06 0.11 -0.03 -0.04 1.46 1.44 1dzdA12 LYS 114 HG3 -0.13 -0.12 -0.06 -0.04 1.46 1.10 1dzdA12 LYS 114 HD2 -0.05 -0.02 0.06 -0.04 1.69 1.64 1dzdA12 LYS 114 HD3 -0.03 -0.00 -0.02 -0.04 1.68 1.58 1dzdA12 LYS 114 HE2 -0.08 -0.00 -0.03 -0.04 2.99 2.83 1dzdA12 LYS 114 HE3 -0.08 -0.04 0.00 -0.04 2.99 2.83 1dzdA12 LYS 115 H -0.14 0.38 -0.26 -0.55 8.42 7.85 1dzdA12 LYS 115 HA -0.14 0.06 0.29 -0.75 4.32 3.78 1dzdA12 LYS 115 HB2 -0.18 0.00 0.03 -0.04 1.87 1.68 1dzdA12 LYS 115 HB3 -0.17 -0.10 -0.22 -0.04 1.79 1.27 1dzdA12 LYS 115 HG2 -0.32 0.05 0.04 -0.04 1.46 1.19 1dzdA12 LYS 115 HG3 -1.06 0.04 -0.13 -0.04 1.46 0.27 1dzdA12 LYS 115 HD2 -0.16 -0.03 -0.00 -0.04 1.69 1.45 1dzdA12 LYS 115 HD3 -0.30 -0.02 -0.06 -0.04 1.68 1.26 1dzdA12 LYS 115 HE2 -0.24 -0.01 -0.16 -0.04 2.99 2.54 1dzdA12 LYS 115 HE3 -0.35 0.04 -0.34 -0.04 2.99 2.30 1dzdA12 HIS 116 H -0.11 0.20 -0.32 -0.55 8.41 7.63 1dzdA12 HIS 116 HA -0.27 0.08 0.39 -0.75 4.63 4.08 1dzdA12 HIS 116 HB2 0.08 0.15 0.13 -0.04 3.26 3.58 1dzdA12 HIS 116 HB3 -0.59 -0.07 0.11 -0.04 3.20 2.61 1dzdA12 HIS 116 HD2 -0.43 0.05 -0.15 -0.04 6.97 6.40 1dzdA12 HIS 116 HE1 0.35 -0.07 -0.64 -0.04 7.75 7.33 1dzdA12 ALA 117 H -0.08 0.43 -0.72 -0.55 8.40 7.49 1dzdA12 ALA 117 HA -0.07 0.02 0.26 -0.75 4.34 3.81 1dzdA12 ALA 117 HB3 -0.06 0.04 0.15 -0.04 1.41 1.50 1dzdA12 GLU 118 H -0.11 0.17 -0.17 -0.55 8.60 7.95 1dzdA12 GLU 118 HA -0.08 0.11 0.17 -0.75 4.29 3.74 1dzdA12 GLU 118 HB2 -0.09 0.02 0.11 -0.04 2.09 2.10 1dzdA12 GLU 118 HB3 -0.07 -0.01 0.06 -0.04 1.99 1.93 1dzdA12 GLU 118 HG2 -0.15 -0.01 -0.05 -0.04 2.34 2.08 1dzdA12 GLU 118 HG3 -0.10 -0.00 -0.00 -0.04 2.34 2.19 1dzdA12 LYS 119 H -0.24 0.40 -0.49 -0.55 8.42 7.54 1dzdA12 LYS 119 HA -0.19 0.17 0.77 -0.75 4.32 4.30 1dzdA12 LYS 119 HB2 -1.09 -0.04 0.04 -0.04 1.87 0.74 1dzdA12 LYS 119 HB3 -1.77 -0.00 0.02 -0.04 1.79 -0.00 1dzdA12 LYS 119 HG2 -0.41 0.02 -0.00 -0.04 1.46 1.02 1dzdA12 LYS 119 HG3 -0.34 0.08 -0.29 -0.04 1.46 0.87 1dzdA12 LYS 119 HD2 -1.67 -0.02 -0.06 -0.04 1.69 -0.10 1dzdA12 LYS 119 HD3 -0.42 0.02 -0.05 -0.04 1.68 1.19 1dzdA12 LYS 119 HE2 -0.25 0.00 -0.17 -0.04 2.99 2.53 1dzdA12 LYS 119 HE3 -0.38 -0.07 -0.09 -0.04 2.99 2.41 1dzdA12 ASN 120 H -0.12 0.33 0.02 -0.55 8.53 8.21 1dzdA12 ASN 120 HA -0.13 0.01 0.24 -0.75 4.76 4.13 1dzdA12 ASN 120 HB2 0.11 0.17 0.06 -0.04 2.88 3.18 1dzdA12 ASN 120 HB3 0.02 -0.10 0.23 -0.04 2.79 2.90 1dzdA12 ASN 120 HD21 -0.00 -0.03 -0.08 -0.04 7.03 6.88 1dzdA12 ASN 120 HD22 0.01 0.03 -0.35 -0.04 7.74 7.39 1dzdA12 TRP 121 H 0.09 0.17 -0.19 -0.55 7.97 7.49 1dzdA12 TRP 121 HA 0.12 0.29 0.31 -0.75 4.62 4.58 1dzdA12 TRP 121 HB2 0.08 -0.13 0.07 -0.04 3.23 3.20 1dzdA12 TRP 121 HB3 0.06 0.02 -0.11 -0.04 3.23 3.16 1dzdA12 TRP 121 HD1 0.08 0.20 -0.40 -0.04 7.22 7.06 1dzdA12 TRP 121 HE1 0.03 0.05 -0.11 -0.04 10.20 10.13 1dzdA12 TRP 121 HE3 -0.80 -0.03 -0.11 -0.04 7.59 6.61 1dzdA12 TRP 121 HZ2 -0.02 0.04 -0.03 -0.04 7.44 7.39 1dzdA12 TRP 121 HZ3 -0.57 -0.06 -0.21 -0.04 7.13 6.26 1dzdA12 TRP 121 HH2 -0.07 0.25 -0.14 -0.04 7.19 7.19 1dzdA12 PHE 122 H 0.55 0.57 0.33 -0.55 8.34 9.23 1dzdA12 PHE 122 HA 0.14 0.30 0.48 -0.75 4.62 4.78 1dzdA12 PHE 122 HB2 -0.05 0.03 -0.06 -0.04 3.15 3.03 1dzdA12 PHE 122 HB3 -0.10 -0.13 0.02 -0.04 3.06 2.81 1dzdA12 PHE 122 HD2 -0.07 0.13 0.04 -0.04 7.28 7.34 1dzdA12 PHE 122 HE2 -0.20 -0.00 0.04 -0.04 7.38 7.18 1dzdA12 PHE 122 HZ -0.00 0.01 0.02 -0.04 7.32 7.31 1dzdA12 VAL 123 H 0.17 0.33 0.20 -0.55 8.24 8.40 1dzdA12 VAL 123 HA 0.14 0.01 0.56 -0.75 4.13 4.08 1dzdA12 VAL 123 HB 0.08 -0.02 -0.02 -0.04 2.12 2.11 1dzdA12 VAL 123 HG13 -0.28 0.02 -0.03 -0.04 0.97 0.65 1dzdA12 VAL 123 HG23 0.26 0.01 -0.06 -0.04 0.95 1.11 1dzdA12 GLY 124 H 0.12 0.16 0.11 -0.55 8.43 8.27 1dzdA12 GLY 124 HA2 0.30 0.27 0.32 -0.51 4.01 4.39 1dzdA12 GLY 124 HA3 0.08 -0.03 0.02 -0.51 4.01 3.57 1dzdA12 LEU 125 H 0.27 0.70 0.02 -0.55 8.37 8.81 1dzdA12 LEU 125 HA 0.06 0.09 0.90 -0.75 4.35 4.64 1dzdA12 LEU 125 HB2 0.31 0.17 0.07 -0.04 1.64 2.15 1dzdA12 LEU 125 HB3 0.33 -0.03 0.02 -0.04 1.64 1.92 1dzdA12 LEU 125 HG 0.06 0.00 -0.09 -0.04 1.64 1.57 1dzdA12 LEU 125 HD13 -0.10 0.04 -0.37 -0.04 0.93 0.46 1dzdA12 LEU 125 HD23 0.14 -0.08 -0.39 -0.04 0.89 0.52 1dzdA12 LYS 126 H 0.00 0.37 -0.24 -0.55 8.42 8.01 1dzdA12 LYS 126 HA 0.00 -0.05 0.26 -0.75 4.32 3.78 1dzdA12 LYS 126 HB2 -0.03 0.45 -0.36 -0.04 1.87 1.89 1dzdA12 LYS 126 HB3 -0.05 -0.26 -0.20 -0.04 1.79 1.24 1dzdA12 LYS 126 HG2 -0.02 -0.06 -0.12 -0.04 1.46 1.23 1dzdA12 LYS 126 HG3 -0.04 0.13 -0.03 -0.04 1.46 1.48 1dzdA12 LYS 126 HD2 -0.02 0.02 -0.11 -0.04 1.69 1.53 1dzdA12 LYS 126 HD3 -0.03 0.02 -0.10 -0.04 1.68 1.53 1dzdA12 LYS 126 HE2 -0.04 -0.24 -0.27 -0.04 2.99 2.40 1dzdA12 LYS 126 HE3 -0.01 0.10 -0.62 -0.04 2.99 2.42 1dzdA12 LYS 127 H 0.02 0.10 0.06 -0.55 8.42 8.05 1dzdA12 LYS 127 HA 0.19 0.11 0.32 -0.75 4.32 4.18 1dzdA12 LYS 127 HB2 0.05 0.14 0.16 -0.04 1.87 2.18 1dzdA12 LYS 127 HB3 0.02 -0.05 0.20 -0.04 1.79 1.92 1dzdA12 LYS 127 HG2 0.02 -0.01 0.06 -0.04 1.46 1.48 1dzdA12 LYS 127 HG3 0.04 -0.00 0.05 -0.04 1.46 1.50 1dzdA12 LYS 127 HD2 0.12 0.09 0.01 -0.04 1.69 1.87 1dzdA12 LYS 127 HD3 0.04 -0.22 0.07 -0.04 1.68 1.53 1dzdA12 LYS 127 HE2 -0.02 -0.03 0.08 -0.04 2.99 2.97 1dzdA12 LYS 127 HE3 0.00 -0.00 0.00 -0.04 2.99 2.95 1dzdA12 ASN 128 H 0.08 0.50 0.34 -0.55 8.53 8.90 1dzdA12 ASN 128 HA 0.07 0.07 0.06 -0.75 4.76 4.21 1dzdA12 ASN 128 HB2 0.01 -0.05 -0.06 -0.04 2.88 2.74 1dzdA12 ASN 128 HB3 0.02 0.02 -0.10 -0.04 2.79 2.69 1dzdA12 ASN 128 HD21 0.01 -0.07 0.07 -0.04 7.03 7.00 1dzdA12 ASN 128 HD22 0.02 0.57 0.44 -0.04 7.74 8.73 1dzdA12 GLY 129 H -0.05 0.12 -0.11 -0.55 8.43 7.84 1dzdA12 GLY 129 HA2 -0.30 0.01 0.15 -0.51 4.01 3.36 1dzdA12 GLY 129 HA3 -0.01 0.01 0.45 -0.51 4.01 3.96 1dzdA12 SER 130 H -0.27 0.44 0.15 -0.55 8.46 8.24 1dzdA12 SER 130 HA -0.11 0.16 0.07 -0.75 4.49 3.85 1dzdA12 SER 130 HB2 -0.06 -0.01 0.02 -0.04 3.95 3.86 1dzdA12 SER 130 HB3 -0.05 -0.07 0.18 -0.04 3.93 3.95 1dzdA12 CYS 131 H -0.05 0.20 0.28 -0.55 8.50 8.39 1dzdA12 CYS 131 HA -0.02 0.12 1.08 -0.75 4.58 5.01 1dzdA12 CYS 131 HB2 -0.00 0.26 0.15 -0.04 2.97 3.34 1dzdA12 CYS 131 HB3 0.01 0.07 0.14 -0.04 2.97 3.14 1dzdA12 LYS 132 H -0.01 0.18 0.31 -0.55 8.42 8.35 1dzdA12 LYS 132 HA -0.01 -0.06 0.34 -0.75 4.32 3.84 1dzdA12 LYS 132 HB2 -0.01 0.04 0.16 -0.04 1.87 2.01 1dzdA12 LYS 132 HB3 0.03 -0.10 0.38 -0.04 1.79 2.05 1dzdA12 LYS 132 HG2 0.01 0.09 0.18 -0.04 1.46 1.69 1dzdA12 LYS 132 HG3 -0.01 -0.14 0.28 -0.04 1.46 1.55 1dzdA12 LYS 132 HD2 -0.03 0.04 0.05 -0.04 1.69 1.71 1dzdA12 LYS 132 HD3 -0.01 0.02 0.06 -0.04 1.68 1.71 1dzdA12 LYS 132 HE2 -0.03 -0.03 0.07 -0.04 2.99 2.96 1dzdA12 LYS 132 HE3 -0.03 -0.01 0.07 -0.04 2.99 2.97 1dzdA12 ARG 133 H -0.09 0.08 0.18 -0.55 8.46 8.08 1dzdA12 ARG 133 HA -0.13 0.08 -0.12 -0.75 4.34 3.42 1dzdA12 ARG 133 HB2 -0.12 -0.07 0.06 -0.04 1.90 1.73 1dzdA12 ARG 133 HB3 -0.08 0.15 0.26 -0.04 1.80 2.10 1dzdA12 ARG 133 HG2 -0.17 -0.05 0.01 -0.04 1.67 1.42 1dzdA12 ARG 133 HG3 -0.09 -0.04 -0.07 -0.04 1.67 1.43 1dzdA12 ARG 133 HD2 -0.02 -0.12 -0.15 -0.04 3.22 2.89 1dzdA12 ARG 133 HD3 -0.04 0.39 -0.06 -0.04 3.22 3.47 1dzdA12 GLY 134 H -0.28 0.09 0.21 -0.55 8.43 7.91 1dzdA12 GLY 134 HA2 -0.89 0.06 0.37 -0.51 4.01 3.04 1dzdA12 GLY 134 HA3 -1.54 0.04 0.64 -0.51 4.01 2.64 1dzdA12 PRO 135 HA 0.07 0.17 0.30 -0.51 4.44 4.47 1dzdA12 PRO 135 HB2 0.15 0.03 0.02 -0.04 2.28 2.45 1dzdA12 PRO 135 HB3 0.49 0.02 0.07 -0.04 2.02 2.55 1dzdA12 PRO 135 HG2 -0.08 0.01 0.02 -0.04 2.03 1.93 1dzdA12 PRO 135 HG3 0.02 0.04 0.04 -0.04 2.03 2.10 1dzdA12 PRO 135 HD2 -0.49 0.56 0.35 -0.04 3.68 4.06 1dzdA12 PRO 135 HD3 -1.09 0.04 0.19 -0.04 3.65 2.75 1dzdA12 ARG 136 H -0.17 0.10 -0.38 -0.55 8.46 7.46 1dzdA12 ARG 136 HA 0.01 0.08 0.52 -0.75 4.34 4.20 1dzdA12 ARG 136 HB2 -0.07 0.02 0.01 -0.04 1.90 1.82 1dzdA12 ARG 136 HB3 -0.10 -0.05 -0.05 -0.04 1.80 1.55 1dzdA12 ARG 136 HG2 -0.06 0.01 -0.03 -0.04 1.67 1.54 1dzdA12 ARG 136 HG3 -0.04 0.01 -0.01 -0.04 1.67 1.60 1dzdA12 ARG 136 HD2 -0.05 0.01 -0.06 -0.04 3.22 3.08 1dzdA12 ARG 136 HD3 -0.07 -0.02 -0.17 -0.04 3.22 2.92 1dzdA12 THR 137 H -0.12 0.41 -0.31 -0.55 8.28 7.71 1dzdA12 THR 137 HA -0.13 0.01 0.05 -0.75 4.39 3.57 1dzdA12 THR 137 HB 0.02 0.06 -0.12 -0.04 4.32 4.24 1dzdA12 THR 137 HG23 -0.06 -0.06 -0.21 -0.04 1.22 0.85 1dzdA12 HIS 138 H -0.33 0.30 0.32 -0.55 8.41 8.16 1dzdA12 HIS 138 HA 0.41 0.17 0.78 -0.75 4.63 5.24 1dzdA12 HIS 138 HB2 0.25 -0.02 0.12 -0.04 3.26 3.58 1dzdA12 HIS 138 HB3 0.23 0.10 -0.05 -0.04 3.20 3.43 1dzdA12 HIS 138 HD2 0.09 0.13 -0.02 -0.04 6.97 7.12 1dzdA12 HIS 138 HE1 0.03 -0.05 -0.03 -0.04 7.75 7.66 1dzdA12 TYR 139 H 0.01 0.17 0.11 -0.55 8.29 8.02 1dzdA12 TYR 139 HA -0.42 -0.04 0.57 -0.75 4.56 3.91 1dzdA12 TYR 139 HB2 0.11 0.01 0.18 -0.04 3.06 3.33 1dzdA12 TYR 139 HB3 0.01 0.04 0.10 -0.04 2.98 3.08 1dzdA12 TYR 139 HD2 -0.01 -0.03 0.04 -0.04 7.15 7.11 1dzdA12 TYR 139 HE2 -0.04 -0.00 -0.09 -0.04 6.85 6.67 1dzdA12 GLY 140 H -0.00 0.14 0.20 -0.55 8.43 8.23 1dzdA12 GLY 140 HA2 -0.02 -0.01 0.25 -0.51 4.01 3.72 1dzdA12 GLY 140 HA3 0.06 0.18 0.67 -0.51 4.01 4.41 1dzdA12 GLN 141 H -0.23 0.64 0.11 -0.55 8.47 8.44 1dzdA12 GLN 141 HA -0.14 0.05 0.53 -0.75 4.36 4.05 1dzdA12 GLN 141 HB2 -0.23 -0.00 0.05 -0.04 2.15 1.92 1dzdA12 GLN 141 HB3 -0.15 -0.07 -0.28 -0.04 2.02 1.48 1dzdA12 GLN 141 HG2 -0.62 0.08 0.10 -0.04 2.40 1.92 1dzdA12 GLN 141 HG3 -0.30 -0.08 -0.06 -0.04 2.39 1.91 1dzdA12 GLN 141 HE21 -0.07 -0.08 0.00 -0.04 6.97 6.78 1dzdA12 GLN 141 HE22 -0.24 0.32 0.11 -0.04 7.69 7.84 1dzdA12 LYS 142 H -0.08 0.18 0.09 -0.55 8.42 8.06 1dzdA12 LYS 142 HA -0.09 0.27 0.36 -0.75 4.32 4.10 1dzdA12 LYS 142 HB2 -0.04 -0.02 0.13 -0.04 1.87 1.89 1dzdA12 LYS 142 HB3 -0.04 -0.01 -0.00 -0.04 1.79 1.69 1dzdA12 LYS 142 HG2 -0.07 0.05 -0.04 -0.04 1.46 1.36 1dzdA12 LYS 142 HG3 -0.05 -0.00 0.03 -0.04 1.46 1.39 1dzdA12 LYS 142 HD2 -0.06 -0.01 -0.06 -0.04 1.69 1.52 1dzdA12 LYS 142 HD3 -0.09 0.07 -0.09 -0.04 1.68 1.53 1dzdA12 LYS 142 HE2 -0.09 0.03 -0.04 -0.04 2.99 2.84 1dzdA12 LYS 142 HE3 -0.06 -0.01 -0.01 -0.04 2.99 2.87 1dzdA12 ALA 143 H -0.11 0.39 -0.02 -0.55 8.40 8.11 1dzdA12 ALA 143 HA 0.06 0.20 0.57 -0.75 4.34 4.41 1dzdA12 ALA 143 HB3 -0.02 -0.02 -0.20 -0.04 1.41 1.13 1dzdA12 ILE 144 H -0.21 0.26 0.16 -0.55 8.25 7.92 1dzdA12 ILE 144 HA -0.29 0.26 0.46 -0.75 4.18 3.85 1dzdA12 ILE 144 HB -0.51 -0.08 0.08 -0.04 1.89 1.35 1dzdA12 ILE 144 HG12 -0.36 0.11 0.05 -0.04 1.49 1.25 1dzdA12 ILE 144 HG13 -0.46 0.05 -0.06 -0.04 1.21 0.70 1dzdA12 ILE 144 HG23 -0.14 0.04 -0.34 -0.04 0.93 0.45 1dzdA12 ILE 144 HD13 -1.14 -0.06 -0.19 -0.04 0.88 -0.55 1dzdA12 LEU 145 H -0.35 0.16 -0.25 -0.55 8.37 7.39 1dzdA12 LEU 145 HA -0.50 0.23 0.14 -0.75 4.35 3.47 1dzdA12 LEU 145 HB2 -0.22 -0.01 0.21 -0.04 1.64 1.58 1dzdA12 LEU 145 HB3 -0.23 -0.00 0.00 -0.04 1.64 1.37 1dzdA12 LEU 145 HG -0.29 -0.11 -0.11 -0.04 1.64 1.09 1dzdA12 LEU 145 HD13 -0.16 0.00 0.01 -0.04 0.93 0.74 1dzdA12 LEU 145 HD23 -0.08 -0.00 -0.07 -0.04 0.89 0.69 1dzdA12 PHE 146 H -1.02 0.76 0.38 -0.55 8.34 7.90 1dzdA12 PHE 146 HA 0.01 0.13 1.08 -0.75 4.62 5.09 1dzdA12 PHE 146 HB2 -0.15 0.16 -0.10 -0.04 3.15 3.02 1dzdA12 PHE 146 HB3 -0.02 -0.05 -0.10 -0.04 3.06 2.84 1dzdA12 PHE 146 HD2 0.08 -0.02 -0.24 -0.04 7.28 7.06 1dzdA12 PHE 146 HE2 0.18 -0.03 -0.13 -0.04 7.38 7.36 1dzdA12 PHE 146 HZ 0.03 -0.00 -0.55 -0.04 7.32 6.76 1dzdA12 LEU 147 H -0.36 0.40 0.24 -0.55 8.37 8.11 1dzdA12 LEU 147 HA -0.23 0.20 0.59 -0.75 4.35 4.15 1dzdA12 LEU 147 HB2 -1.31 0.01 0.18 -0.04 1.64 0.48 1dzdA12 LEU 147 HB3 -0.49 0.18 0.07 -0.04 1.64 1.36 1dzdA12 LEU 147 HG -0.59 -0.10 -0.21 -0.04 1.64 0.69 1dzdA12 LEU 147 HD13 -0.45 0.08 0.03 -0.04 0.93 0.55 1dzdA12 LEU 147 HD23 -0.26 -0.02 -0.03 -0.04 0.89 0.54 1dzdA12 PRO 148 HA 0.11 0.04 0.51 -0.51 4.44 4.59 1dzdA12 PRO 148 HB2 0.05 -0.01 -0.03 -0.04 2.28 2.25 1dzdA12 PRO 148 HB3 0.10 -0.02 0.04 -0.04 2.02 2.10 1dzdA12 PRO 148 HG2 0.12 0.01 0.05 -0.04 2.03 2.16 1dzdA12 PRO 148 HG3 0.27 0.02 0.03 -0.04 2.03 2.30 1dzdA12 PRO 148 HD2 -0.02 0.24 0.29 -0.04 3.68 4.15 1dzdA12 PRO 148 HD3 0.07 0.27 0.16 -0.04 3.65 4.11 1dzdA12 LEU 149 H 0.14 0.20 0.01 -0.55 8.37 8.17 1dzdA12 LEU 149 HA 0.20 0.15 0.57 -0.75 4.35 4.52 1dzdA12 LEU 149 HB2 0.46 0.00 -0.14 -0.04 1.64 1.93 1dzdA12 LEU 149 HB3 0.20 0.43 0.18 -0.04 1.64 2.41 1dzdA12 LEU 149 HG 0.24 0.01 -0.08 -0.04 1.64 1.77 1dzdA12 LEU 149 HD13 0.28 -0.06 -0.09 -0.04 0.93 1.02 1dzdA12 LEU 149 HD23 0.08 -0.06 -0.65 -0.04 0.89 0.21 1dzdA12 PRO 150 HA 0.05 0.08 0.63 -0.51 4.44 4.69 1dzdA12 PRO 150 HB2 0.03 -0.00 0.07 -0.04 2.28 2.34 1dzdA12 PRO 150 HB3 0.03 0.05 0.14 -0.04 2.02 2.20 1dzdA12 PRO 150 HG2 0.04 -0.00 0.11 -0.04 2.03 2.13 1dzdA12 PRO 150 HG3 0.03 0.06 0.02 -0.04 2.03 2.10 1dzdA12 PRO 150 HD2 0.09 0.14 0.08 -0.04 3.68 3.95 1dzdA12 PRO 150 HD3 0.06 0.16 -0.29 -0.04 3.65 3.53 1dzdA12 VAL 151 H 0.03 0.19 -0.04 -0.55 8.24 7.88 1dzdA12 VAL 151 HA 0.01 0.07 0.28 -0.75 4.13 3.73 1dzdA12 VAL 151 HB 0.01 -0.09 -0.06 -0.04 2.12 1.93 1dzdA12 VAL 151 HG13 -0.00 0.03 -0.08 -0.04 0.97 0.88 1dzdA12 VAL 151 HG23 0.01 0.00 -0.03 -0.04 0.95 0.89 1dzdA12 SER 152 H 0.01 0.11 0.21 -0.55 8.46 8.23 1dzdA12 SER 152 HA -0.02 0.16 0.71 -0.75 4.49 4.59 1dzdA12 SER 152 HB2 -0.04 0.04 0.17 -0.04 3.95 4.08 1dzdA12 SER 152 HB3 -0.03 0.04 -0.05 -0.04 3.93 3.85 1dzdA12 SER 153 H 0.03 0.65 0.17 -0.55 8.46 8.76 1dzdA12 SER 153 HA 0.02 0.03 -0.01 -0.75 4.49 3.77 1dzdA12 SER 153 HB2 0.06 0.06 0.12 -0.04 3.95 4.15 1dzdA12 SER 153 HB3 0.03 -0.02 0.16 -0.04 3.93 4.06 1dzdA12 ASP 154 H 0.04 0.10 -0.58 -0.55 8.40 7.41 1dzdA12 ASP 154 HA 0.06 0.19 0.65 -0.75 4.63 4.77 1dzdA12 ASP 154 HB2 0.16 -0.01 -0.07 -0.04 2.71 2.75 1dzdA12 ASP 154 HB3 0.04 0.01 0.02 -0.04 2.70 2.72