============================================================================= 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 -10.037 7.441 4.214 -99.200 -91.000 HIS 8 0.900 -6.883 2.164 10.779 -99.200 -91.000 PHE 9 1.000 -4.830 9.129 6.406 -99.200 -91.000 HIS 28 0.900 6.284 10.389 9.143 -99.200 -91.000 TYR 42 0.840 9.268 1.476 -9.144 -99.200 -91.000 TYR 51 0.840 10.160 4.829 -3.730 -99.200 -91.000 TYR 61 0.840 10.147 -5.314 1.880 -99.200 -91.000 PHE 72 1.000 2.721 -2.628 -4.154 -99.200 -91.000 HIS 80 0.900 -12.435 9.341 -7.815 -99.200 -91.000 TYR 81 0.840 -12.893 3.417 -2.705 -99.200 -91.000 TYR 84 0.840 -2.218 1.097 -6.277 -99.200 -91.000 HIS 89 0.900 5.248 -10.768 -3.210 -99.200 -91.000 TRP 94 1.040 0.046 -12.729 -1.955 -99.200 -91.000 TRP6 94 1.020 2.059 -13.233 -0.852 -99.200 -91.000 PHE 95 1.000 -5.447 -7.229 -5.934 -99.200 -91.000 HIS 111 0.900 -9.308 -12.384 -1.531 -99.200 -91.000 TYR 112 0.840 -10.326 -5.841 -7.413 -99.200 -91.000 PHE 119 1.000 -4.314 0.386 0.165 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dzdA19 LEU 28 HA 0.10 -0.12 0.18 -0.75 4.35 3.76 1dzdA19 LEU 28 HB2 0.11 -0.10 0.01 -0.04 1.64 1.62 1dzdA19 LEU 28 HB3 0.10 0.26 -0.30 -0.04 1.64 1.66 1dzdA19 LEU 28 HG 0.05 0.06 -0.48 -0.04 1.64 1.23 1dzdA19 LEU 28 HD13 0.00 -0.02 -0.09 -0.04 0.93 0.78 1dzdA19 LEU 28 HD23 0.03 -0.03 -0.01 -0.04 0.89 0.83 1dzdA19 TYR 29 H 0.16 0.14 0.18 -0.55 8.29 8.21 1dzdA19 TYR 29 HA -0.24 0.02 0.70 -0.75 4.56 4.28 1dzdA19 TYR 29 HB2 -1.11 0.19 0.17 -0.04 3.06 2.26 1dzdA19 TYR 29 HB3 -1.33 0.07 -0.34 -0.04 2.98 1.34 1dzdA19 TYR 29 HD2 -0.33 0.01 -0.12 -0.04 7.15 6.67 1dzdA19 TYR 29 HE2 -0.12 -0.02 -0.15 -0.04 6.85 6.52 1dzdA19 CYS 30 H -0.43 0.71 0.28 -0.55 8.50 8.52 1dzdA19 CYS 30 HA -0.50 0.32 1.09 -0.75 4.58 4.74 1dzdA19 CYS 30 HB2 -0.72 -0.05 -0.15 -0.04 2.97 2.00 1dzdA19 CYS 30 HB3 -1.08 0.04 -0.17 -0.04 2.97 1.72 1dzdA19 SER 31 H -0.34 0.49 0.18 -0.55 8.46 8.24 1dzdA19 SER 31 HA -0.39 0.05 0.28 -0.75 4.49 3.68 1dzdA19 SER 31 HB2 -0.24 0.06 0.12 -0.04 3.95 3.85 1dzdA19 SER 31 HB3 -0.13 -0.03 0.15 -0.04 3.93 3.88 1dzdA19 ASN 32 H -0.31 0.09 -0.71 -0.55 8.53 7.06 1dzdA19 ASN 32 HA -0.17 -0.02 -0.13 -0.75 4.76 3.68 1dzdA19 ASN 32 HB2 -0.13 -0.02 -0.34 -0.04 2.88 2.34 1dzdA19 ASN 32 HB3 -0.28 0.12 -0.19 -0.04 2.79 2.40 1dzdA19 ASN 32 HD21 0.00 -0.03 -0.21 -0.04 7.03 6.74 1dzdA19 ASN 32 HD22 -0.25 0.13 -0.37 -0.04 7.74 7.21 1dzdA19 GLY 33 H -0.02 0.16 -0.42 -0.55 8.43 7.61 1dzdA19 GLY 33 HA2 -0.02 0.10 0.03 -0.51 4.01 3.62 1dzdA19 GLY 33 HA3 0.03 0.03 0.43 -0.51 4.01 3.99 1dzdA19 GLY 34 H -0.04 0.27 -0.25 -0.55 8.43 7.85 1dzdA19 GLY 34 HA2 -0.13 0.35 0.37 -0.51 4.01 4.08 1dzdA19 GLY 34 HA3 0.06 -0.02 0.20 -0.51 4.01 3.74 1dzdA19 HIS 35 H -0.01 0.34 0.17 -0.55 8.41 8.35 1dzdA19 HIS 35 HA 0.18 0.17 0.73 -0.75 4.63 4.95 1dzdA19 HIS 35 HB2 0.00 0.01 -0.04 -0.04 3.26 3.20 1dzdA19 HIS 35 HB3 0.11 -0.24 0.23 -0.04 3.20 3.26 1dzdA19 HIS 35 HD2 0.11 -0.18 0.17 -0.04 6.97 7.01 1dzdA19 HIS 35 HE1 0.02 0.08 -0.21 -0.04 7.75 7.60 1dzdA19 PHE 36 H 0.45 0.04 0.12 -0.55 8.34 8.41 1dzdA19 PHE 36 HA 0.15 0.13 0.93 -0.75 4.62 5.07 1dzdA19 PHE 36 HB2 0.11 -0.09 -0.06 -0.04 3.15 3.07 1dzdA19 PHE 36 HB3 0.10 0.15 0.01 -0.04 3.06 3.28 1dzdA19 PHE 36 HD2 0.11 0.04 -0.08 -0.04 7.28 7.31 1dzdA19 PHE 36 HE2 0.01 0.06 -0.10 -0.04 7.38 7.31 1dzdA19 PHE 36 HZ -0.07 -0.01 -0.11 -0.04 7.32 7.09 1dzdA19 LEU 37 H 0.33 0.30 0.10 -0.55 8.37 8.55 1dzdA19 LEU 37 HA 0.21 0.13 0.80 -0.75 4.35 4.73 1dzdA19 LEU 37 HB2 0.52 -0.02 -0.06 -0.04 1.64 2.03 1dzdA19 LEU 37 HB3 0.24 0.04 0.16 -0.04 1.64 2.03 1dzdA19 LEU 37 HG 0.04 0.02 -0.21 -0.04 1.64 1.45 1dzdA19 LEU 37 HD13 0.11 -0.01 -0.11 -0.04 0.93 0.88 1dzdA19 LEU 37 HD23 -0.22 -0.00 -0.09 -0.04 0.89 0.54 1dzdA19 ARG 38 H 0.13 0.59 0.06 -0.55 8.46 8.69 1dzdA19 ARG 38 HA 0.08 0.26 0.86 -0.75 4.34 4.78 1dzdA19 ARG 38 HB2 0.08 -0.09 -0.02 -0.04 1.90 1.82 1dzdA19 ARG 38 HB3 0.08 0.17 0.16 -0.04 1.80 2.17 1dzdA19 ARG 38 HG2 0.08 -0.08 -0.36 -0.04 1.67 1.26 1dzdA19 ARG 38 HG3 0.10 0.07 -0.76 -0.04 1.67 1.05 1dzdA19 ARG 38 HD2 0.25 -0.06 -0.02 -0.04 3.22 3.34 1dzdA19 ARG 38 HD3 0.03 -0.08 -0.05 -0.04 3.22 3.08 1dzdA19 ILE 39 H 0.03 0.44 0.07 -0.55 8.25 8.24 1dzdA19 ILE 39 HA 0.02 0.11 0.79 -0.75 4.18 4.34 1dzdA19 ILE 39 HB -0.04 0.04 0.08 -0.04 1.89 1.94 1dzdA19 ILE 39 HG12 -0.04 -0.00 -0.15 -0.04 1.49 1.25 1dzdA19 ILE 39 HG13 -0.01 -0.09 -0.24 -0.04 1.21 0.83 1dzdA19 ILE 39 HG23 -0.02 -0.02 -0.48 -0.04 0.93 0.38 1dzdA19 ILE 39 HD13 -0.04 0.03 -0.17 -0.04 0.88 0.66 1dzdA19 LEU 40 H 0.01 0.60 0.07 -0.55 8.37 8.51 1dzdA19 LEU 40 HA -0.07 0.04 0.28 -0.75 4.35 3.85 1dzdA19 LEU 40 HB2 -0.01 0.00 0.03 -0.04 1.64 1.62 1dzdA19 LEU 40 HB3 -0.07 -0.20 -0.16 -0.04 1.64 1.17 1dzdA19 LEU 40 HG 0.00 -0.04 -0.10 -0.04 1.64 1.47 1dzdA19 LEU 40 HD13 0.00 -0.00 0.00 -0.04 0.93 0.90 1dzdA19 LEU 40 HD23 0.03 -0.00 -0.17 -0.04 0.89 0.70 1dzdA19 PRO 41 HA -0.11 0.15 0.29 -0.51 4.44 4.26 1dzdA19 PRO 41 HB2 -0.14 0.05 0.08 -0.04 2.28 2.24 1dzdA19 PRO 41 HB3 -0.23 0.05 0.16 -0.04 2.02 1.96 1dzdA19 PRO 41 HG2 -0.24 0.02 0.09 -0.04 2.03 1.86 1dzdA19 PRO 41 HG3 -0.67 0.04 0.11 -0.04 2.03 1.46 1dzdA19 PRO 41 HD2 -0.32 0.06 0.19 -0.04 3.68 3.57 1dzdA19 PRO 41 HD3 -0.98 0.13 0.24 -0.04 3.65 3.00 1dzdA19 ASP 42 H -0.08 0.04 -0.40 -0.55 8.40 7.40 1dzdA19 ASP 42 HA -0.03 0.15 0.52 -0.75 4.63 4.53 1dzdA19 ASP 42 HB2 -0.04 -0.05 0.03 -0.04 2.71 2.61 1dzdA19 ASP 42 HB3 -0.01 0.02 0.15 -0.04 2.70 2.81 1dzdA19 GLY 43 H -0.02 0.36 -0.46 -0.55 8.43 7.76 1dzdA19 GLY 43 HA2 0.03 0.25 0.25 -0.51 4.01 4.04 1dzdA19 GLY 43 HA3 0.04 -0.03 0.35 -0.51 4.01 3.86 1dzdA19 THR 44 H 0.01 0.18 -0.22 -0.55 8.28 7.71 1dzdA19 THR 44 HA 0.05 0.12 0.45 -0.75 4.39 4.26 1dzdA19 THR 44 HB 0.01 -0.09 -0.11 -0.04 4.32 4.09 1dzdA19 THR 44 HG23 0.02 0.01 -0.06 -0.04 1.22 1.15 1dzdA19 VAL 45 H 0.05 0.22 0.18 -0.55 8.24 8.15 1dzdA19 VAL 45 HA 0.04 0.38 1.12 -0.75 4.13 4.91 1dzdA19 VAL 45 HB 0.05 0.03 -0.00 -0.04 2.12 2.16 1dzdA19 VAL 45 HG13 0.03 0.01 -0.17 -0.04 0.97 0.80 1dzdA19 VAL 45 HG23 0.04 -0.01 -0.48 -0.04 0.95 0.46 1dzdA19 ASP 46 H 0.05 0.73 0.29 -0.55 8.40 8.92 1dzdA19 ASP 46 HA 0.02 -0.22 0.83 -0.75 4.63 4.51 1dzdA19 ASP 46 HB2 0.04 0.04 0.06 -0.04 2.71 2.80 1dzdA19 ASP 46 HB3 0.02 0.16 0.17 -0.04 2.70 3.01 1dzdA19 GLY 47 H -0.01 -0.13 -0.36 -0.55 8.43 7.39 1dzdA19 GLY 47 HA2 0.13 0.55 0.71 -0.51 4.01 4.89 1dzdA19 GLY 47 HA3 -0.04 -0.05 0.21 -0.51 4.01 3.62 1dzdA19 THR 48 H 0.27 0.13 0.07 -0.55 8.28 8.20 1dzdA19 THR 48 HA 0.12 0.13 0.77 -0.75 4.39 4.66 1dzdA19 THR 48 HB 0.12 0.11 -0.23 -0.04 4.32 4.27 1dzdA19 THR 48 HG23 0.42 -0.04 -0.02 -0.04 1.22 1.53 1dzdA19 ARG 49 H 0.08 0.24 0.11 -0.55 8.46 8.33 1dzdA19 ARG 49 HA 0.12 0.19 0.74 -0.75 4.34 4.64 1dzdA19 ARG 49 HB2 0.04 -0.02 0.15 -0.04 1.90 2.03 1dzdA19 ARG 49 HB3 0.04 0.01 0.11 -0.04 1.80 1.92 1dzdA19 ARG 49 HG2 0.05 0.03 0.13 -0.04 1.67 1.84 1dzdA19 ARG 49 HG3 0.08 0.02 0.17 -0.04 1.67 1.89 1dzdA19 ARG 49 HD2 0.02 0.00 -0.02 -0.04 3.22 3.18 1dzdA19 ARG 49 HD3 0.02 -0.02 0.01 -0.04 3.22 3.19 1dzdA19 ASP 50 H 0.06 0.07 -0.33 -0.55 8.40 7.66 1dzdA19 ASP 50 HA 0.02 0.07 0.46 -0.75 4.63 4.43 1dzdA19 ASP 50 HB2 0.02 0.16 -0.39 -0.04 2.71 2.46 1dzdA19 ASP 50 HB3 0.02 -0.06 -0.07 -0.04 2.70 2.55 1dzdA19 ARG 51 H -0.02 0.20 0.04 -0.55 8.46 8.12 1dzdA19 ARG 51 HA -0.07 0.05 0.50 -0.75 4.34 4.06 1dzdA19 ARG 51 HB2 -0.12 0.01 0.08 -0.04 1.90 1.83 1dzdA19 ARG 51 HB3 -0.24 0.05 -0.21 -0.04 1.80 1.36 1dzdA19 ARG 51 HG2 -0.54 0.06 -0.09 -0.04 1.67 1.06 1dzdA19 ARG 51 HG3 -0.10 -0.05 -0.10 -0.04 1.67 1.37 1dzdA19 ARG 51 HD2 -0.03 -0.06 0.02 -0.04 3.22 3.11 1dzdA19 ARG 51 HD3 -0.07 0.04 -0.04 -0.04 3.22 3.12 1dzdA19 SER 52 H -0.03 0.20 0.03 -0.55 8.46 8.11 1dzdA19 SER 52 HA -0.03 0.14 0.68 -0.75 4.49 4.52 1dzdA19 SER 52 HB2 0.16 0.01 0.16 -0.04 3.95 4.24 1dzdA19 SER 52 HB3 0.06 0.08 0.05 -0.04 3.93 4.08 1dzdA19 ASP 53 H -0.11 0.43 0.13 -0.55 8.40 8.30 1dzdA19 ASP 53 HA -0.14 0.11 0.40 -0.75 4.63 4.25 1dzdA19 ASP 53 HB2 -0.14 0.07 -0.03 -0.04 2.71 2.57 1dzdA19 ASP 53 HB3 -0.10 0.05 0.07 -0.04 2.70 2.69 1dzdA19 GLN 54 H -0.54 0.03 0.22 -0.55 8.47 7.64 1dzdA19 GLN 54 HA -0.18 0.14 0.65 -0.75 4.36 4.22 1dzdA19 GLN 54 HB2 -0.13 0.02 -0.33 -0.04 2.15 1.67 1dzdA19 GLN 54 HB3 -0.13 -0.01 0.07 -0.04 2.02 1.91 1dzdA19 GLN 54 HG2 -0.06 -0.05 0.22 -0.04 2.40 2.47 1dzdA19 GLN 54 HG3 -0.07 0.08 0.16 -0.04 2.39 2.52 1dzdA19 GLN 54 HE21 -0.02 0.01 0.01 -0.04 6.97 6.93 1dzdA19 GLN 54 HE22 -0.02 0.01 0.05 -0.04 7.69 7.70 1dzdA19 HIS 55 H -0.74 0.26 0.28 -0.55 8.41 7.66 1dzdA19 HIS 55 HA -0.03 -0.02 0.41 -0.75 4.63 4.23 1dzdA19 HIS 55 HB2 -0.03 -0.00 -0.09 -0.04 3.26 3.10 1dzdA19 HIS 55 HB3 -0.02 0.14 0.11 -0.04 3.20 3.39 1dzdA19 HIS 55 HD2 -0.03 0.03 -0.00 -0.04 6.97 6.92 1dzdA19 HIS 55 HE1 -0.02 -0.02 0.04 -0.04 7.75 7.70 1dzdA19 ILE 56 H -0.09 0.02 -0.35 -0.55 8.25 7.28 1dzdA19 ILE 56 HA 0.05 0.03 0.44 -0.75 4.18 3.94 1dzdA19 ILE 56 HB -0.37 0.07 -0.17 -0.04 1.89 1.38 1dzdA19 ILE 56 HG12 -0.33 -0.07 -0.30 -0.04 1.49 0.75 1dzdA19 ILE 56 HG13 -0.21 -0.16 -0.28 -0.04 1.21 0.52 1dzdA19 ILE 56 HG23 -0.18 -0.03 -0.11 -0.04 0.93 0.57 1dzdA19 ILE 56 HD13 -0.54 0.05 -0.14 -0.04 0.88 0.21 1dzdA19 GLN 57 H -0.01 0.44 -0.19 -0.55 8.47 8.17 1dzdA19 GLN 57 HA 0.14 0.12 0.55 -0.75 4.36 4.41 1dzdA19 GLN 57 HB2 0.01 0.01 0.26 -0.04 2.15 2.38 1dzdA19 GLN 57 HB3 0.04 -0.02 0.07 -0.04 2.02 2.07 1dzdA19 GLN 57 HG2 0.09 0.11 0.02 -0.04 2.40 2.58 1dzdA19 GLN 57 HG3 -0.02 -0.06 0.08 -0.04 2.39 2.35 1dzdA19 GLN 57 HE21 0.03 -0.05 0.02 -0.04 6.97 6.93 1dzdA19 GLN 57 HE22 0.08 0.11 0.02 -0.04 7.69 7.85 1dzdA19 LEU 58 H 0.17 0.26 0.34 -0.55 8.37 8.59 1dzdA19 LEU 58 HA 0.03 0.16 0.63 -0.75 4.35 4.42 1dzdA19 LEU 58 HB2 0.03 -0.01 0.10 -0.04 1.64 1.72 1dzdA19 LEU 58 HB3 0.15 0.13 0.23 -0.04 1.64 2.11 1dzdA19 LEU 58 HG 0.14 -0.05 0.09 -0.04 1.64 1.77 1dzdA19 LEU 58 HD13 0.06 -0.01 -0.30 -0.04 0.93 0.64 1dzdA19 LEU 58 HD23 0.29 -0.02 -0.10 -0.04 0.89 1.02 1dzdA19 GLN 59 H -0.01 0.76 0.37 -0.55 8.47 9.04 1dzdA19 GLN 59 HA 0.04 0.11 0.79 -0.75 4.36 4.55 1dzdA19 GLN 59 HB2 0.02 0.07 -0.24 -0.04 2.15 1.95 1dzdA19 GLN 59 HB3 0.01 -0.12 -0.10 -0.04 2.02 1.77 1dzdA19 GLN 59 HG2 0.04 0.02 0.27 -0.04 2.40 2.69 1dzdA19 GLN 59 HG3 0.03 -0.03 0.06 -0.04 2.39 2.41 1dzdA19 GLN 59 HE21 0.02 -0.03 0.02 -0.04 6.97 6.94 1dzdA19 GLN 59 HE22 0.02 -0.01 0.00 -0.04 7.69 7.66 1dzdA19 LEU 60 H 0.04 0.32 0.27 -0.55 8.37 8.46 1dzdA19 LEU 60 HA 0.04 0.30 1.17 -0.75 4.35 5.10 1dzdA19 LEU 60 HB2 0.07 -0.11 -0.07 -0.04 1.64 1.48 1dzdA19 LEU 60 HB3 0.03 -0.01 -0.10 -0.04 1.64 1.51 1dzdA19 LEU 60 HG 0.11 0.00 -0.12 -0.04 1.64 1.59 1dzdA19 LEU 60 HD13 0.01 0.01 -0.40 -0.04 0.93 0.51 1dzdA19 LEU 60 HD23 0.08 -0.02 -0.03 -0.04 0.89 0.88 1dzdA19 SER 61 H 0.19 0.90 0.28 -0.55 8.46 9.28 1dzdA19 SER 61 HA 0.13 0.37 1.01 -0.75 4.49 5.25 1dzdA19 SER 61 HB2 0.36 -0.08 0.27 -0.04 3.95 4.46 1dzdA19 SER 61 HB3 0.19 0.02 0.20 -0.04 3.93 4.30 1dzdA19 ALA 62 H 0.09 0.17 -0.33 -0.55 8.40 7.78 1dzdA19 ALA 62 HA 0.01 0.01 0.97 -0.75 4.34 4.57 1dzdA19 ALA 62 HB3 0.04 0.00 -0.04 -0.04 1.41 1.37 1dzdA19 GLU 63 H -0.06 0.47 0.38 -0.55 8.60 8.84 1dzdA19 GLU 63 HA 0.06 0.09 0.63 -0.75 4.29 4.32 1dzdA19 GLU 63 HB2 -0.01 0.04 0.07 -0.04 2.09 2.14 1dzdA19 GLU 63 HB3 -0.14 -0.02 0.06 -0.04 1.99 1.86 1dzdA19 GLU 63 HG2 0.01 -0.02 -0.17 -0.04 2.34 2.11 1dzdA19 GLU 63 HG3 0.09 0.01 0.03 -0.04 2.34 2.43 1dzdA19 SER 64 H -0.03 0.44 0.16 -0.55 8.46 8.49 1dzdA19 SER 64 HA 0.00 0.12 0.52 -0.75 4.49 4.38 1dzdA19 SER 64 HB2 -0.01 0.16 -0.25 -0.04 3.95 3.81 1dzdA19 SER 64 HB3 -0.03 -0.02 -0.15 -0.04 3.93 3.69 1dzdA19 VAL 65 H -0.00 0.16 0.08 -0.55 8.24 7.93 1dzdA19 VAL 65 HA 0.01 0.03 0.35 -0.75 4.13 3.76 1dzdA19 VAL 65 HB 0.00 0.02 0.17 -0.04 2.12 2.27 1dzdA19 VAL 65 HG13 -0.01 0.00 0.13 -0.04 0.97 1.06 1dzdA19 VAL 65 HG23 0.01 0.02 0.04 -0.04 0.95 0.98 1dzdA19 GLY 66 H 0.02 0.19 0.25 -0.55 8.43 8.34 1dzdA19 GLY 66 HA2 0.05 0.06 0.41 -0.51 4.01 4.03 1dzdA19 GLY 66 HA3 0.04 0.06 0.20 -0.51 4.01 3.80 1dzdA19 GLU 67 H -0.01 0.22 -0.96 -0.55 8.60 7.31 1dzdA19 GLU 67 HA -0.05 0.20 0.65 -0.75 4.29 4.34 1dzdA19 GLU 67 HB2 -0.07 -0.16 -0.05 -0.04 2.09 1.76 1dzdA19 GLU 67 HB3 -0.16 -0.03 -0.01 -0.04 1.99 1.75 1dzdA19 GLU 67 HG2 -0.07 -0.02 -0.03 -0.04 2.34 2.18 1dzdA19 GLU 67 HG3 -0.03 0.33 0.01 -0.04 2.34 2.61 1dzdA19 VAL 68 H -0.04 0.90 0.54 -0.55 8.24 9.09 1dzdA19 VAL 68 HA -0.06 0.02 0.95 -0.75 4.13 4.29 1dzdA19 VAL 68 HB 0.03 -0.05 -0.11 -0.04 2.12 1.96 1dzdA19 VAL 68 HG13 0.13 0.09 -0.05 -0.04 0.97 1.09 1dzdA19 VAL 68 HG23 -0.14 -0.01 -0.37 -0.04 0.95 0.39 1dzdA19 TYR 69 H 0.10 0.34 -0.06 -0.55 8.29 8.12 1dzdA19 TYR 69 HA 0.12 0.38 0.84 -0.75 4.56 5.15 1dzdA19 TYR 69 HB2 0.07 0.11 0.28 -0.04 3.06 3.48 1dzdA19 TYR 69 HB3 0.05 0.02 0.01 -0.04 2.98 3.02 1dzdA19 TYR 69 HD2 -0.03 0.22 -0.11 -0.04 7.15 7.18 1dzdA19 TYR 69 HE2 -0.07 -0.00 -0.14 -0.04 6.85 6.60 1dzdA19 ILE 70 H 0.25 0.45 0.27 -0.55 8.25 8.67 1dzdA19 ILE 70 HA -0.03 0.21 0.89 -0.75 4.18 4.50 1dzdA19 ILE 70 HB -0.32 -0.05 0.19 -0.04 1.89 1.68 1dzdA19 ILE 70 HG12 -0.46 0.02 -0.19 -0.04 1.49 0.82 1dzdA19 ILE 70 HG13 -0.29 -0.02 -0.19 -0.04 1.21 0.67 1dzdA19 ILE 70 HG23 -0.25 0.05 -0.07 -0.04 0.93 0.63 1dzdA19 ILE 70 HD13 -1.44 -0.01 -0.12 -0.04 0.88 -0.74 1dzdA19 LYS 71 H 0.02 0.32 0.33 -0.55 8.42 8.54 1dzdA19 LYS 71 HA -0.47 0.31 0.32 -0.75 4.32 3.73 1dzdA19 LYS 71 HB2 0.10 0.01 -0.01 -0.04 1.87 1.93 1dzdA19 LYS 71 HB3 0.01 -0.10 -0.20 -0.04 1.79 1.46 1dzdA19 LYS 71 HG2 -0.08 -0.28 0.00 -0.04 1.46 1.06 1dzdA19 LYS 71 HG3 -0.17 0.15 0.08 -0.04 1.46 1.48 1dzdA19 LYS 71 HD2 0.10 0.02 -0.04 -0.04 1.69 1.72 1dzdA19 LYS 71 HD3 0.04 -0.01 -0.09 -0.04 1.68 1.57 1dzdA19 LYS 71 HE2 0.00 -0.04 0.02 -0.04 2.99 2.93 1dzdA19 LYS 71 HE3 0.02 0.03 0.00 -0.04 2.99 3.00 1dzdA19 SER 72 H -0.22 0.20 0.00 -0.55 8.46 7.90 1dzdA19 SER 72 HA -0.04 0.31 0.83 -0.75 4.49 4.84 1dzdA19 SER 72 HB2 -0.01 0.06 0.28 -0.04 3.95 4.24 1dzdA19 SER 72 HB3 -0.06 0.04 0.04 -0.04 3.93 3.91 1dzdA19 THR 73 H -0.05 0.07 -0.22 -0.55 8.28 7.54 1dzdA19 THR 73 HA -0.01 0.00 0.34 -0.75 4.39 3.97 1dzdA19 THR 73 HB 0.00 0.01 0.35 -0.04 4.32 4.65 1dzdA19 THR 73 HG23 0.01 -0.02 0.01 -0.04 1.22 1.18 1dzdA19 GLU 74 H -0.00 0.47 0.34 -0.55 8.60 8.86 1dzdA19 GLU 74 HA 0.00 0.04 0.16 -0.75 4.29 3.73 1dzdA19 GLU 74 HB2 -0.04 0.11 -0.01 -0.04 2.09 2.11 1dzdA19 GLU 74 HB3 0.05 -0.09 -0.18 -0.04 1.99 1.73 1dzdA19 GLU 74 HG2 0.03 0.04 -0.11 -0.04 2.34 2.27 1dzdA19 GLU 74 HG3 -0.02 0.03 0.00 -0.04 2.34 2.32 1dzdA19 THR 75 H 0.05 0.23 -0.09 -0.55 8.28 7.93 1dzdA19 THR 75 HA 0.02 0.13 0.79 -0.75 4.39 4.58 1dzdA19 THR 75 HB -0.04 -0.01 -0.21 -0.04 4.32 4.03 1dzdA19 THR 75 HG23 -0.02 -0.04 0.04 -0.04 1.22 1.15 1dzdA19 GLY 76 H -0.06 -0.00 -0.52 -0.55 8.43 7.30 1dzdA19 GLY 76 HA2 -0.15 -0.13 0.25 -0.51 4.01 3.47 1dzdA19 GLY 76 HA3 -0.10 0.15 0.10 -0.51 4.01 3.65 1dzdA19 GLN 77 H -0.12 0.48 -0.44 -0.55 8.47 7.85 1dzdA19 GLN 77 HA -0.12 0.04 0.29 -0.75 4.36 3.81 1dzdA19 GLN 77 HB2 -0.07 -0.01 -0.22 -0.04 2.15 1.81 1dzdA19 GLN 77 HB3 -0.03 0.07 -0.31 -0.04 2.02 1.71 1dzdA19 GLN 77 HG2 -0.01 -0.03 0.03 -0.04 2.40 2.34 1dzdA19 GLN 77 HG3 -0.04 0.17 0.01 -0.04 2.39 2.48 1dzdA19 GLN 77 HE21 -0.03 0.29 0.17 -0.04 6.97 7.37 1dzdA19 GLN 77 HE22 -0.02 -0.01 0.08 -0.04 7.69 7.70 1dzdA19 TYR 78 H 0.03 0.39 0.03 -0.55 8.29 8.19 1dzdA19 TYR 78 HA 0.00 0.24 0.30 -0.75 4.56 4.35 1dzdA19 TYR 78 HB2 -0.01 0.28 -0.09 -0.04 3.06 3.19 1dzdA19 TYR 78 HB3 0.02 -0.03 -0.18 -0.04 2.98 2.75 1dzdA19 TYR 78 HD2 0.01 0.05 -0.35 -0.04 7.15 6.81 1dzdA19 TYR 78 HE2 -0.01 -0.03 -0.11 -0.04 6.85 6.66 1dzdA19 LEU 79 H 0.01 0.86 0.37 -0.55 8.37 9.06 1dzdA19 LEU 79 HA -0.00 0.07 0.73 -0.75 4.35 4.39 1dzdA19 LEU 79 HB2 -0.12 0.05 0.11 -0.04 1.64 1.65 1dzdA19 LEU 79 HB3 -0.15 -0.07 0.23 -0.04 1.64 1.61 1dzdA19 LEU 79 HG 0.03 0.02 -0.19 -0.04 1.64 1.45 1dzdA19 LEU 79 HD13 -0.03 -0.01 -0.01 -0.04 0.93 0.84 1dzdA19 LEU 79 HD23 -0.56 -0.02 -0.06 -0.04 0.89 0.20 1dzdA19 ALA 80 H -0.07 0.60 0.46 -0.55 8.40 8.84 1dzdA19 ALA 80 HA -0.02 0.25 0.81 -0.75 4.34 4.63 1dzdA19 ALA 80 HB3 -0.62 -0.03 -0.10 -0.04 1.41 0.62 1dzdA19 MET 81 H -0.20 0.36 0.25 -0.55 8.47 8.33 1dzdA19 MET 81 HA 0.05 0.20 1.10 -0.75 4.52 5.11 1dzdA19 MET 81 HB2 0.16 0.05 -0.07 -0.04 2.15 2.25 1dzdA19 MET 81 HB3 0.24 -0.08 0.15 -0.04 2.03 2.30 1dzdA19 MET 81 HG2 0.14 -0.03 0.10 -0.04 2.63 2.81 1dzdA19 MET 81 HG3 0.08 0.11 0.04 -0.04 2.56 2.75 1dzdA19 MET 81 HE3 0.27 0.06 -0.27 -0.04 2.10 2.12 1dzdA19 ASP 82 H 0.28 0.66 0.37 -0.55 8.40 9.16 1dzdA19 ASP 82 HA 0.45 0.13 0.92 -0.75 4.63 5.37 1dzdA19 ASP 82 HB2 0.41 0.09 0.00 -0.04 2.71 3.17 1dzdA19 ASP 82 HB3 0.20 -0.05 -0.06 -0.04 2.70 2.74 1dzdA19 THR 83 H 0.30 0.18 0.17 -0.55 8.28 8.38 1dzdA19 THR 83 HA 0.40 0.09 0.14 -0.75 4.39 4.27 1dzdA19 THR 83 HB 0.15 0.07 -0.04 -0.04 4.32 4.47 1dzdA19 THR 83 HG23 0.16 0.01 0.04 -0.04 1.22 1.39 1dzdA19 ASP 84 H 0.16 0.01 -0.21 -0.55 8.40 7.81 1dzdA19 ASP 84 HA 0.12 0.14 0.67 -0.75 4.63 4.81 1dzdA19 ASP 84 HB2 0.07 -0.06 -0.04 -0.04 2.71 2.64 1dzdA19 ASP 84 HB3 0.03 0.06 -0.01 -0.04 2.70 2.75 1dzdA19 GLY 85 H 0.06 0.48 -0.17 -0.55 8.43 8.26 1dzdA19 GLY 85 HA2 -0.90 0.02 0.22 -0.51 4.01 2.85 1dzdA19 GLY 85 HA3 -0.55 0.03 0.50 -0.51 4.01 3.48 1dzdA19 LEU 86 H -0.05 0.23 0.09 -0.55 8.37 8.09 1dzdA19 LEU 86 HA -0.05 0.04 0.04 -0.75 4.35 3.63 1dzdA19 LEU 86 HB2 0.03 -0.03 -0.06 -0.04 1.64 1.53 1dzdA19 LEU 86 HB3 -0.03 0.24 -0.35 -0.04 1.64 1.47 1dzdA19 LEU 86 HG 0.05 -0.18 -0.26 -0.04 1.64 1.21 1dzdA19 LEU 86 HD13 0.11 0.00 -0.33 -0.04 0.93 0.67 1dzdA19 LEU 86 HD23 0.01 0.04 -0.21 -0.04 0.89 0.69 1dzdA19 LEU 87 H 0.04 -0.04 0.19 -0.55 8.37 8.02 1dzdA19 LEU 87 HA 0.08 0.27 0.95 -0.75 4.35 4.90 1dzdA19 LEU 87 HB2 0.05 -0.13 0.13 -0.04 1.64 1.64 1dzdA19 LEU 87 HB3 0.04 0.15 0.08 -0.04 1.64 1.87 1dzdA19 LEU 87 HG 0.03 -0.16 0.08 -0.04 1.64 1.56 1dzdA19 LEU 87 HD13 0.04 -0.04 -0.08 -0.04 0.93 0.80 1dzdA19 LEU 87 HD23 0.14 0.03 -0.04 -0.04 0.89 0.97 1dzdA19 TYR 88 H -0.09 0.61 0.29 -0.55 8.29 8.55 1dzdA19 TYR 88 HA 0.04 0.14 0.94 -0.75 4.56 4.92 1dzdA19 TYR 88 HB2 0.04 0.08 0.08 -0.04 3.06 3.22 1dzdA19 TYR 88 HB3 0.04 -0.00 -0.07 -0.04 2.98 2.91 1dzdA19 TYR 88 HD2 0.06 0.03 -0.19 -0.04 7.15 7.02 1dzdA19 TYR 88 HE2 0.08 -0.02 -0.37 -0.04 6.85 6.50 1dzdA19 GLY 89 H 0.18 0.52 0.01 -0.55 8.43 8.59 1dzdA19 GLY 89 HA2 0.05 0.33 0.51 -0.51 4.01 4.39 1dzdA19 GLY 89 HA3 0.06 -0.08 -0.15 -0.51 4.01 3.33 1dzdA19 SER 90 H 0.10 0.25 -0.33 -0.55 8.46 7.93 1dzdA19 SER 90 HA 0.20 -0.06 0.40 -0.75 4.49 4.28 1dzdA19 SER 90 HB2 0.39 -0.08 -0.02 -0.04 3.95 4.20 1dzdA19 SER 90 HB3 0.08 0.08 -0.01 -0.04 3.93 4.04 1dzdA19 GLN 91 H 0.10 0.09 0.20 -0.55 8.47 8.32 1dzdA19 GLN 91 HA 0.10 0.05 0.38 -0.75 4.36 4.14 1dzdA19 GLN 91 HB2 0.06 -0.06 0.10 -0.04 2.15 2.20 1dzdA19 GLN 91 HB3 0.06 0.02 0.06 -0.04 2.02 2.12 1dzdA19 GLN 91 HG2 0.06 -0.03 0.15 -0.04 2.40 2.55 1dzdA19 GLN 91 HG3 0.04 -0.01 0.07 -0.04 2.39 2.44 1dzdA19 GLN 91 HE21 0.02 -0.00 0.02 -0.04 6.97 6.96 1dzdA19 GLN 91 HE22 0.05 0.17 0.11 -0.04 7.69 7.98 1dzdA19 THR 92 H 0.08 -0.01 -0.18 -0.55 8.28 7.62 1dzdA19 THR 92 HA -0.05 0.22 0.72 -0.75 4.39 4.52 1dzdA19 THR 92 HB 0.00 -0.03 -0.05 -0.04 4.32 4.20 1dzdA19 THR 92 HG23 0.01 -0.03 -0.12 -0.04 1.22 1.03 1dzdA19 PRO 93 HA -0.25 0.10 0.80 -0.51 4.44 4.57 1dzdA19 PRO 93 HB2 -1.83 0.01 -0.05 -0.04 2.28 0.37 1dzdA19 PRO 93 HB3 -1.40 0.08 -0.00 -0.04 2.02 0.66 1dzdA19 PRO 93 HG2 -0.65 -0.00 0.09 -0.04 2.03 1.43 1dzdA19 PRO 93 HG3 -0.94 0.08 0.05 -0.04 2.03 1.18 1dzdA19 PRO 93 HD2 -0.30 0.06 0.22 -0.04 3.68 3.62 1dzdA19 PRO 93 HD3 -0.51 0.22 0.16 -0.04 3.65 3.49 1dzdA19 ASN 94 H 0.01 0.18 0.18 -0.55 8.53 8.36 1dzdA19 ASN 94 HA 0.03 0.22 0.64 -0.75 4.76 4.90 1dzdA19 ASN 94 HB2 0.01 0.13 -0.23 -0.04 2.88 2.75 1dzdA19 ASN 94 HB3 0.02 -0.16 -0.05 -0.04 2.79 2.57 1dzdA19 ASN 94 HD21 0.00 0.03 0.03 -0.04 7.03 7.05 1dzdA19 ASN 94 HD22 0.00 0.07 -0.04 -0.04 7.74 7.73 1dzdA19 GLU 95 H 0.01 0.23 0.17 -0.55 8.60 8.46 1dzdA19 GLU 95 HA -0.05 0.12 0.35 -0.75 4.29 3.95 1dzdA19 GLU 95 HB2 -0.08 -0.03 0.06 -0.04 2.09 2.00 1dzdA19 GLU 95 HB3 -0.11 0.01 -0.06 -0.04 1.99 1.79 1dzdA19 GLU 95 HG2 -0.05 0.06 0.03 -0.04 2.34 2.34 1dzdA19 GLU 95 HG3 -0.02 -0.03 0.12 -0.04 2.34 2.37 1dzdA19 GLU 96 H -0.04 0.06 -0.14 -0.55 8.60 7.93 1dzdA19 GLU 96 HA -0.17 0.04 0.68 -0.75 4.29 4.09 1dzdA19 GLU 96 HB2 0.02 -0.06 0.04 -0.04 2.09 2.05 1dzdA19 GLU 96 HB3 -0.01 0.06 0.08 -0.04 1.99 2.08 1dzdA19 GLU 96 HG2 -0.06 0.02 0.14 -0.04 2.34 2.40 1dzdA19 GLU 96 HG3 -0.03 -0.10 0.09 -0.04 2.34 2.26 1dzdA19 CYS 97 H 0.01 0.13 -0.19 -0.55 8.50 7.91 1dzdA19 CYS 97 HA 0.17 0.35 0.96 -0.75 4.58 5.30 1dzdA19 CYS 97 HB2 0.08 0.01 0.06 -0.04 2.97 3.08 1dzdA19 CYS 97 HB3 0.14 -0.29 0.19 -0.04 2.97 2.98 1dzdA19 LEU 98 H 0.01 0.14 0.05 -0.55 8.37 8.02 1dzdA19 LEU 98 HA -0.16 0.23 0.71 -0.75 4.35 4.38 1dzdA19 LEU 98 HB2 -0.19 -0.01 -0.03 -0.04 1.64 1.37 1dzdA19 LEU 98 HB3 -0.18 -0.08 0.16 -0.04 1.64 1.50 1dzdA19 LEU 98 HG -0.25 0.06 -0.03 -0.04 1.64 1.38 1dzdA19 LEU 98 HD13 -1.19 0.05 -0.42 -0.04 0.93 -0.68 1dzdA19 LEU 98 HD23 -0.33 -0.02 -0.09 -0.04 0.89 0.41 1dzdA19 PHE 99 H 0.07 0.87 0.38 -0.55 8.34 9.10 1dzdA19 PHE 99 HA -0.05 0.17 0.64 -0.75 4.62 4.63 1dzdA19 PHE 99 HB2 -0.25 0.08 0.03 -0.04 3.15 2.98 1dzdA19 PHE 99 HB3 -0.05 -0.06 -0.15 -0.04 3.06 2.76 1dzdA19 PHE 99 HD2 -0.03 0.21 -0.33 -0.04 7.28 7.08 1dzdA19 PHE 99 HE2 -0.03 0.11 -0.14 -0.04 7.38 7.29 1dzdA19 PHE 99 HZ -0.05 -0.05 -0.22 -0.04 7.32 6.96 1dzdA19 LEU 100 H 0.17 0.59 0.11 -0.55 8.37 8.69 1dzdA19 LEU 100 HA 0.09 0.19 0.86 -0.75 4.35 4.73 1dzdA19 LEU 100 HB2 -0.01 0.04 -0.02 -0.04 1.64 1.62 1dzdA19 LEU 100 HB3 0.02 -0.12 0.11 -0.04 1.64 1.60 1dzdA19 LEU 100 HG 0.03 0.03 -0.12 -0.04 1.64 1.54 1dzdA19 LEU 100 HD13 -0.02 -0.00 -0.09 -0.04 0.93 0.77 1dzdA19 LEU 100 HD23 0.00 -0.01 -0.12 -0.04 0.89 0.72 1dzdA19 GLU 101 H 0.15 0.62 0.24 -0.55 8.60 9.06 1dzdA19 GLU 101 HA 0.10 0.16 0.47 -0.75 4.29 4.27 1dzdA19 GLU 101 HB2 0.22 0.14 0.16 -0.04 2.09 2.57 1dzdA19 GLU 101 HB3 0.09 -0.15 0.25 -0.04 1.99 2.15 1dzdA19 GLU 101 HG2 0.05 0.08 -0.08 -0.04 2.34 2.35 1dzdA19 GLU 101 HG3 0.16 -0.04 -0.05 -0.04 2.34 2.36 1dzdA19 ARG 102 H -0.02 0.62 0.54 -0.55 8.46 9.04 1dzdA19 ARG 102 HA 0.09 -0.00 0.56 -0.75 4.34 4.23 1dzdA19 ARG 102 HB2 0.07 0.02 -0.05 -0.04 1.90 1.90 1dzdA19 ARG 102 HB3 0.22 -0.04 -0.07 -0.04 1.80 1.86 1dzdA19 ARG 102 HG2 0.08 0.32 0.02 -0.04 1.67 2.05 1dzdA19 ARG 102 HG3 0.20 -0.11 -0.13 -0.04 1.67 1.59 1dzdA19 ARG 102 HD2 0.11 0.02 -0.09 -0.04 3.22 3.21 1dzdA19 ARG 102 HD3 0.03 -0.03 -0.08 -0.04 3.22 3.09 1dzdA19 LEU 103 H 0.11 0.15 0.17 -0.55 8.37 8.24 1dzdA19 LEU 103 HA 0.03 0.34 0.92 -0.75 4.35 4.89 1dzdA19 LEU 103 HB2 0.01 0.05 -0.31 -0.04 1.64 1.34 1dzdA19 LEU 103 HB3 0.03 -0.06 -0.02 -0.04 1.64 1.54 1dzdA19 LEU 103 HG 0.01 -0.14 -0.58 -0.04 1.64 0.89 1dzdA19 LEU 103 HD13 -0.01 0.04 -0.40 -0.04 0.93 0.51 1dzdA19 LEU 103 HD23 -0.02 -0.00 -0.12 -0.04 0.89 0.71 1dzdA19 GLU 104 H 0.10 0.87 0.14 -0.55 8.60 9.17 1dzdA19 GLU 104 HA 0.07 0.08 0.64 -0.75 4.29 4.32 1dzdA19 GLU 104 HB2 0.23 -0.01 0.23 -0.04 2.09 2.50 1dzdA19 GLU 104 HB3 0.10 -0.05 0.10 -0.04 1.99 2.11 1dzdA19 GLU 104 HG2 0.27 0.03 -0.15 -0.04 2.34 2.45 1dzdA19 GLU 104 HG3 0.13 0.00 -0.06 -0.04 2.34 2.36 1dzdA19 GLU 105 H 0.01 0.20 -0.06 -0.55 8.60 8.20 1dzdA19 GLU 105 HA -0.05 0.07 0.40 -0.75 4.29 3.95 1dzdA19 GLU 105 HB2 -0.04 0.05 -0.06 -0.04 2.09 2.00 1dzdA19 GLU 105 HB3 -0.02 0.04 0.09 -0.04 1.99 2.06 1dzdA19 GLU 105 HG2 0.01 -0.01 0.03 -0.04 2.34 2.32 1dzdA19 GLU 105 HG3 0.01 -0.12 -0.03 -0.04 2.34 2.15 1dzdA19 ASN 106 H 0.03 0.05 -0.30 -0.55 8.53 7.77 1dzdA19 ASN 106 HA -0.12 0.08 0.42 -0.75 4.76 4.40 1dzdA19 ASN 106 HB2 0.28 -0.01 0.06 -0.04 2.88 3.16 1dzdA19 ASN 106 HB3 0.15 0.05 0.19 -0.04 2.79 3.14 1dzdA19 ASN 106 HD21 0.05 -0.00 -0.00 -0.04 7.03 7.03 1dzdA19 ASN 106 HD22 0.08 0.04 0.03 -0.04 7.74 7.85 1dzdA19 HIS 107 H -0.37 0.60 -0.38 -0.55 8.41 7.72 1dzdA19 HIS 107 HA -0.06 0.01 0.17 -0.75 4.63 4.00 1dzdA19 HIS 107 HB2 -0.26 0.13 0.24 -0.04 3.26 3.34 1dzdA19 HIS 107 HB3 -0.11 -0.00 0.21 -0.04 3.20 3.26 1dzdA19 HIS 107 HD2 -0.03 0.00 0.04 -0.04 6.97 6.93 1dzdA19 HIS 107 HE1 -0.03 -0.04 -0.03 -0.04 7.75 7.60 1dzdA19 TYR 108 H 0.02 0.18 -0.54 -0.55 8.29 7.40 1dzdA19 TYR 108 HA 0.01 0.29 0.11 -0.75 4.56 4.21 1dzdA19 TYR 108 HB2 0.00 -0.11 0.10 -0.04 3.06 3.02 1dzdA19 TYR 108 HB3 -0.01 -0.04 -0.14 -0.04 2.98 2.75 1dzdA19 TYR 108 HD2 -0.04 -0.05 -0.24 -0.04 7.15 6.77 1dzdA19 TYR 108 HE2 -0.09 -0.06 -0.03 -0.04 6.85 6.63 1dzdA19 ASN 109 H 0.08 0.86 0.42 -0.55 8.53 9.35 1dzdA19 ASN 109 HA -0.19 0.16 0.71 -0.75 4.76 4.68 1dzdA19 ASN 109 HB2 0.03 0.11 0.13 -0.04 2.88 3.10 1dzdA19 ASN 109 HB3 -0.80 -0.06 -0.02 -0.04 2.79 1.88 1dzdA19 ASN 109 HD21 0.04 -0.11 -0.09 -0.04 7.03 6.83 1dzdA19 ASN 109 HD22 0.02 0.42 -0.00 -0.04 7.74 8.13 1dzdA19 THR 110 H -0.14 0.44 0.31 -0.55 8.28 8.34 1dzdA19 THR 110 HA 0.02 0.34 0.72 -0.75 4.39 4.72 1dzdA19 THR 110 HB -0.38 -0.07 0.08 -0.04 4.32 3.91 1dzdA19 THR 110 HG23 -0.21 0.06 -0.22 -0.04 1.22 0.81 1dzdA19 TYR 111 H 0.45 0.20 0.05 -0.55 8.29 8.44 1dzdA19 TYR 111 HA 0.14 0.42 0.79 -0.75 4.56 5.16 1dzdA19 TYR 111 HB2 -0.03 -0.09 0.01 -0.04 3.06 2.91 1dzdA19 TYR 111 HB3 0.21 -0.08 -0.18 -0.04 2.98 2.89 1dzdA19 TYR 111 HD2 -0.13 -0.04 -0.38 -0.04 7.15 6.55 1dzdA19 TYR 111 HE2 -0.04 -0.01 -0.18 -0.04 6.85 6.57 1dzdA19 ILE 112 H -0.02 0.28 0.11 -0.55 8.25 8.07 1dzdA19 ILE 112 HA -0.31 0.16 0.15 -0.75 4.18 3.42 1dzdA19 ILE 112 HB -0.13 -0.11 -0.10 -0.04 1.89 1.51 1dzdA19 ILE 112 HG12 -0.39 -0.03 0.00 -0.04 1.49 1.04 1dzdA19 ILE 112 HG13 -0.22 -0.01 -0.06 -0.04 1.21 0.87 1dzdA19 ILE 112 HG23 -0.17 0.04 -0.48 -0.04 0.93 0.27 1dzdA19 ILE 112 HD13 -1.06 0.01 -0.09 -0.04 0.88 -0.30 1dzdA19 SER 113 H 0.05 0.89 0.19 -0.55 8.46 9.05 1dzdA19 SER 113 HA -0.81 0.18 0.64 -0.75 4.49 3.74 1dzdA19 SER 113 HB2 -0.32 -0.05 0.13 -0.04 3.95 3.68 1dzdA19 SER 113 HB3 -0.44 0.07 0.09 -0.04 3.93 3.61 1dzdA19 LYS 114 H -0.30 0.57 0.17 -0.55 8.42 8.30 1dzdA19 LYS 114 HA -0.13 -0.00 0.29 -0.75 4.32 3.72 1dzdA19 LYS 114 HB2 -0.15 -0.02 -0.09 -0.04 1.87 1.56 1dzdA19 LYS 114 HB3 -0.18 0.24 0.24 -0.04 1.79 2.04 1dzdA19 LYS 114 HG2 -0.11 -0.06 -0.02 -0.04 1.46 1.22 1dzdA19 LYS 114 HG3 -0.11 -0.03 -0.18 -0.04 1.46 1.10 1dzdA19 LYS 114 HD2 -0.08 -0.02 -0.03 -0.04 1.69 1.52 1dzdA19 LYS 114 HD3 -0.09 0.01 -0.01 -0.04 1.68 1.55 1dzdA19 LYS 114 HE2 -0.07 0.02 -0.06 -0.04 2.99 2.84 1dzdA19 LYS 114 HE3 -0.10 0.02 -0.11 -0.04 2.99 2.76 1dzdA19 LYS 115 H -0.25 0.41 -0.22 -0.55 8.42 7.80 1dzdA19 LYS 115 HA -0.20 0.03 0.32 -0.75 4.32 3.72 1dzdA19 LYS 115 HB2 -0.24 -0.12 -0.16 -0.04 1.87 1.31 1dzdA19 LYS 115 HB3 -0.56 0.02 0.05 -0.04 1.79 1.27 1dzdA19 LYS 115 HG2 -0.36 0.03 -0.17 -0.04 1.46 0.92 1dzdA19 LYS 115 HG3 -0.21 -0.03 -0.00 -0.04 1.46 1.18 1dzdA19 LYS 115 HD2 -0.17 -0.02 0.01 -0.04 1.69 1.47 1dzdA19 LYS 115 HD3 -0.98 0.03 -0.07 -0.04 1.68 0.62 1dzdA19 LYS 115 HE2 -0.00 -0.04 -0.04 -0.04 2.99 2.87 1dzdA19 LYS 115 HE3 -0.23 0.01 -0.13 -0.04 2.99 2.60 1dzdA19 HIS 116 H -0.29 0.17 -0.20 -0.55 8.41 7.55 1dzdA19 HIS 116 HA -0.26 0.05 0.35 -0.75 4.63 4.01 1dzdA19 HIS 116 HB2 0.06 0.13 0.14 -0.04 3.26 3.55 1dzdA19 HIS 116 HB3 -0.56 -0.04 0.11 -0.04 3.20 2.66 1dzdA19 HIS 116 HD2 -0.30 0.04 -0.11 -0.04 6.97 6.54 1dzdA19 HIS 116 HE1 0.18 0.06 -0.50 -0.04 7.75 7.45 1dzdA19 ALA 117 H -0.14 0.50 -0.90 -0.55 8.40 7.30 1dzdA19 ALA 117 HA -0.11 0.02 0.36 -0.75 4.34 3.86 1dzdA19 ALA 117 HB3 -0.10 0.04 0.14 -0.04 1.41 1.45 1dzdA19 GLU 118 H -0.14 0.24 -0.09 -0.55 8.60 8.05 1dzdA19 GLU 118 HA -0.10 0.09 -0.04 -0.75 4.29 3.48 1dzdA19 GLU 118 HB2 -0.11 0.02 0.10 -0.04 2.09 2.06 1dzdA19 GLU 118 HB3 -0.10 -0.00 0.07 -0.04 1.99 1.92 1dzdA19 GLU 118 HG2 -0.14 0.10 0.12 -0.04 2.34 2.38 1dzdA19 GLU 118 HG3 -0.19 -0.01 -0.10 -0.04 2.34 2.00 1dzdA19 LYS 119 H -0.28 0.22 -0.59 -0.55 8.42 7.23 1dzdA19 LYS 119 HA -0.25 0.16 0.67 -0.75 4.32 4.15 1dzdA19 LYS 119 HB2 -1.19 -0.05 0.07 -0.04 1.87 0.66 1dzdA19 LYS 119 HB3 -1.87 -0.00 0.08 -0.04 1.79 -0.05 1dzdA19 LYS 119 HG2 -0.53 0.01 0.03 -0.04 1.46 0.93 1dzdA19 LYS 119 HG3 -0.40 0.10 -0.20 -0.04 1.46 0.92 1dzdA19 LYS 119 HD2 -1.81 -0.01 -0.03 -0.04 1.69 -0.20 1dzdA19 LYS 119 HD3 -0.52 0.02 -0.04 -0.04 1.68 1.10 1dzdA19 LYS 119 HE2 -0.28 0.03 -0.17 -0.04 2.99 2.53 1dzdA19 LYS 119 HE3 -0.40 -0.08 -0.11 -0.04 2.99 2.36 1dzdA19 ASN 120 H -0.13 0.48 0.02 -0.55 8.53 8.35 1dzdA19 ASN 120 HA -0.10 0.01 0.28 -0.75 4.76 4.19 1dzdA19 ASN 120 HB2 0.13 0.13 0.27 -0.04 2.88 3.38 1dzdA19 ASN 120 HB3 0.03 -0.11 0.23 -0.04 2.79 2.91 1dzdA19 ASN 120 HD21 -0.00 -0.04 -0.13 -0.04 7.03 6.82 1dzdA19 ASN 120 HD22 0.00 0.05 -0.53 -0.04 7.74 7.22 1dzdA19 TRP 121 H 0.11 0.30 -0.13 -0.55 7.97 7.70 1dzdA19 TRP 121 HA 0.14 0.20 0.08 -0.75 4.62 4.28 1dzdA19 TRP 121 HB2 0.02 -0.12 0.11 -0.04 3.23 3.19 1dzdA19 TRP 121 HB3 0.03 0.06 -0.11 -0.04 3.23 3.17 1dzdA19 TRP 121 HD1 0.09 0.17 -0.36 -0.04 7.22 7.08 1dzdA19 TRP 121 HE1 0.04 0.04 -0.07 -0.04 10.20 10.17 1dzdA19 TRP 121 HE3 -0.83 -0.02 -0.04 -0.04 7.59 6.66 1dzdA19 TRP 121 HZ2 -0.01 0.03 -0.01 -0.04 7.44 7.40 1dzdA19 TRP 121 HZ3 -0.49 -0.03 -0.11 -0.04 7.13 6.46 1dzdA19 TRP 121 HH2 -0.06 0.26 -0.05 -0.04 7.19 7.30 1dzdA19 PHE 122 H 0.58 0.55 0.34 -0.55 8.34 9.25 1dzdA19 PHE 122 HA 0.22 0.18 0.62 -0.75 4.62 4.89 1dzdA19 PHE 122 HB2 0.05 0.09 -0.06 -0.04 3.15 3.20 1dzdA19 PHE 122 HB3 0.07 -0.06 0.05 -0.04 3.06 3.08 1dzdA19 PHE 122 HD2 0.04 0.05 0.07 -0.04 7.28 7.39 1dzdA19 PHE 122 HE2 -0.11 -0.02 0.01 -0.04 7.38 7.23 1dzdA19 PHE 122 HZ -0.02 -0.01 0.01 -0.04 7.32 7.26 1dzdA19 VAL 123 H 0.38 0.48 0.26 -0.55 8.24 8.81 1dzdA19 VAL 123 HA 0.07 -0.01 0.49 -0.75 4.13 3.92 1dzdA19 VAL 123 HB -0.46 0.03 0.07 -0.04 2.12 1.73 1dzdA19 VAL 123 HG13 -0.04 -0.01 -0.03 -0.04 0.97 0.84 1dzdA19 VAL 123 HG23 -1.00 0.00 -0.18 -0.04 0.95 -0.26 1dzdA19 GLY 124 H 0.09 0.18 0.03 -0.55 8.43 8.19 1dzdA19 GLY 124 HA2 0.29 0.23 0.42 -0.51 4.01 4.44 1dzdA19 GLY 124 HA3 0.10 -0.03 -0.09 -0.51 4.01 3.48 1dzdA19 LEU 125 H 0.06 0.36 0.14 -0.55 8.37 8.39 1dzdA19 LEU 125 HA 0.06 0.13 0.69 -0.75 4.35 4.48 1dzdA19 LEU 125 HB2 -0.21 0.10 -0.05 -0.04 1.64 1.44 1dzdA19 LEU 125 HB3 -0.11 -0.11 -0.22 -0.04 1.64 1.16 1dzdA19 LEU 125 HG 0.04 -0.06 0.34 -0.04 1.64 1.91 1dzdA19 LEU 125 HD13 0.23 0.02 -0.15 -0.04 0.93 1.00 1dzdA19 LEU 125 HD23 -0.03 -0.02 -0.07 -0.04 0.89 0.73 1dzdA19 LYS 126 H -0.03 0.29 0.02 -0.55 8.42 8.15 1dzdA19 LYS 126 HA -0.05 0.03 0.10 -0.75 4.32 3.65 1dzdA19 LYS 126 HB2 -0.03 0.16 -0.43 -0.04 1.87 1.53 1dzdA19 LYS 126 HB3 -0.06 -0.25 -0.24 -0.04 1.79 1.20 1dzdA19 LYS 126 HG2 -0.04 0.08 -0.15 -0.04 1.46 1.31 1dzdA19 LYS 126 HG3 -0.03 0.03 -0.17 -0.04 1.46 1.24 1dzdA19 LYS 126 HD2 -0.04 -0.07 -0.21 -0.04 1.69 1.33 1dzdA19 LYS 126 HD3 -0.03 0.09 -0.10 -0.04 1.68 1.59 1dzdA19 LYS 126 HE2 -0.07 -0.27 -0.14 -0.04 2.99 2.46 1dzdA19 LYS 126 HE3 -0.05 -0.00 -0.16 -0.04 2.99 2.74 1dzdA19 LYS 127 H -0.05 0.15 0.14 -0.55 8.42 8.11 1dzdA19 LYS 127 HA -0.02 0.10 -0.13 -0.75 4.32 3.52 1dzdA19 LYS 127 HB2 -0.02 -0.02 0.12 -0.04 1.87 1.92 1dzdA19 LYS 127 HB3 0.00 0.05 0.20 -0.04 1.79 2.00 1dzdA19 LYS 127 HG2 -0.04 -0.03 0.11 -0.04 1.46 1.46 1dzdA19 LYS 127 HG3 -0.03 0.01 0.05 -0.04 1.46 1.45 1dzdA19 LYS 127 HD2 -0.03 0.07 -0.10 -0.04 1.69 1.60 1dzdA19 LYS 127 HD3 -0.04 -0.01 -0.16 -0.04 1.68 1.43 1dzdA19 LYS 127 HE2 -0.09 -0.07 -0.28 -0.04 2.99 2.50 1dzdA19 LYS 127 HE3 -0.07 -0.02 -0.03 -0.04 2.99 2.84 1dzdA19 ASN 128 H -0.11 0.17 -0.01 -0.55 8.53 8.03 1dzdA19 ASN 128 HA 0.06 0.26 0.76 -0.75 4.76 5.09 1dzdA19 ASN 128 HB2 -0.03 -0.08 -0.05 -0.04 2.88 2.68 1dzdA19 ASN 128 HB3 0.00 0.04 0.08 -0.04 2.79 2.87 1dzdA19 ASN 128 HD21 0.01 -0.00 -0.09 -0.04 7.03 6.91 1dzdA19 ASN 128 HD22 0.03 0.07 -0.03 -0.04 7.74 7.77 1dzdA19 GLY 129 H -0.46 0.39 0.23 -0.55 8.43 8.05 1dzdA19 GLY 129 HA2 -0.51 -0.10 0.21 -0.51 4.01 3.10 1dzdA19 GLY 129 HA3 -0.04 0.22 0.75 -0.51 4.01 4.43 1dzdA19 SER 130 H -0.13 0.10 0.09 -0.55 8.46 7.98 1dzdA19 SER 130 HA -0.02 0.06 0.95 -0.75 4.49 4.72 1dzdA19 SER 130 HB2 -0.02 0.07 0.00 -0.04 3.95 3.96 1dzdA19 SER 130 HB3 -0.03 0.03 0.07 -0.04 3.93 3.96 1dzdA19 CYS 131 H 0.00 0.24 0.27 -0.55 8.50 8.47 1dzdA19 CYS 131 HA 0.03 -0.01 0.89 -0.75 4.58 4.74 1dzdA19 CYS 131 HB2 0.04 0.09 -0.19 -0.04 2.97 2.88 1dzdA19 CYS 131 HB3 0.06 0.10 -0.02 -0.04 2.97 3.07 1dzdA19 LYS 132 H 0.02 0.24 0.26 -0.55 8.42 8.39 1dzdA19 LYS 132 HA 0.02 -0.32 0.53 -0.75 4.32 3.80 1dzdA19 LYS 132 HB2 0.00 0.04 0.18 -0.04 1.87 2.06 1dzdA19 LYS 132 HB3 0.03 0.16 0.28 -0.04 1.79 2.22 1dzdA19 LYS 132 HG2 0.00 0.05 0.11 -0.04 1.46 1.59 1dzdA19 LYS 132 HG3 -0.00 -0.21 0.08 -0.04 1.46 1.29 1dzdA19 LYS 132 HD2 -0.03 0.05 0.08 -0.04 1.69 1.76 1dzdA19 LYS 132 HD3 -0.01 0.05 0.07 -0.04 1.68 1.75 1dzdA19 LYS 132 HE2 -0.01 0.02 0.00 -0.04 2.99 2.96 1dzdA19 LYS 132 HE3 -0.02 -0.11 -0.06 -0.04 2.99 2.76 1dzdA19 ARG 133 H -0.01 0.12 0.08 -0.55 8.46 8.10 1dzdA19 ARG 133 HA -0.15 0.42 0.95 -0.75 4.34 4.81 1dzdA19 ARG 133 HB2 -0.02 0.11 -0.11 -0.04 1.90 1.83 1dzdA19 ARG 133 HB3 -0.10 0.03 -0.10 -0.04 1.80 1.59 1dzdA19 ARG 133 HG2 -0.11 -0.15 -0.07 -0.04 1.67 1.29 1dzdA19 ARG 133 HG3 -0.09 0.27 -0.09 -0.04 1.67 1.72 1dzdA19 ARG 133 HD2 -0.03 0.17 -0.35 -0.04 3.22 2.97 1dzdA19 ARG 133 HD3 -0.04 -0.06 -0.30 -0.04 3.22 2.78 1dzdA19 GLY 134 H -0.35 0.01 -0.09 -0.55 8.43 7.46 1dzdA19 GLY 134 HA2 -0.59 0.17 0.38 -0.51 4.01 3.47 1dzdA19 GLY 134 HA3 -1.44 -0.02 0.29 -0.51 4.01 2.32 1dzdA19 PRO 135 HA -0.10 0.19 0.26 -0.51 4.44 4.27 1dzdA19 PRO 135 HB2 0.09 0.05 0.02 -0.04 2.28 2.41 1dzdA19 PRO 135 HB3 0.28 0.05 0.07 -0.04 2.02 2.38 1dzdA19 PRO 135 HG2 -0.16 0.00 0.11 -0.04 2.03 1.95 1dzdA19 PRO 135 HG3 -0.13 0.12 0.08 -0.04 2.03 2.05 1dzdA19 PRO 135 HD2 -0.51 0.15 0.24 -0.04 3.68 3.51 1dzdA19 PRO 135 HD3 -1.23 0.10 0.22 -0.04 3.65 2.69 1dzdA19 ARG 136 H -0.20 0.11 -0.03 -0.55 8.46 7.79 1dzdA19 ARG 136 HA -0.01 0.09 0.49 -0.75 4.34 4.15 1dzdA19 ARG 136 HB2 -0.12 -0.06 0.04 -0.04 1.90 1.71 1dzdA19 ARG 136 HB3 -0.08 -0.00 -0.03 -0.04 1.80 1.65 1dzdA19 ARG 136 HG2 -0.04 0.00 0.05 -0.04 1.67 1.65 1dzdA19 ARG 136 HG3 -0.05 -0.01 0.05 -0.04 1.67 1.62 1dzdA19 ARG 136 HD2 -0.08 0.01 0.01 -0.04 3.22 3.13 1dzdA19 ARG 136 HD3 -0.05 -0.01 0.01 -0.04 3.22 3.14 1dzdA19 THR 137 H -0.10 0.32 -0.68 -0.55 8.28 7.28 1dzdA19 THR 137 HA -0.15 0.06 0.67 -0.75 4.39 4.22 1dzdA19 THR 137 HB 0.05 0.10 -0.25 -0.04 4.32 4.18 1dzdA19 THR 137 HG23 -0.04 -0.07 -0.32 -0.04 1.22 0.75 1dzdA19 HIS 138 H -0.48 0.20 0.10 -0.55 8.41 7.69 1dzdA19 HIS 138 HA 0.26 0.19 0.80 -0.75 4.63 5.14 1dzdA19 HIS 138 HB2 0.23 -0.00 0.11 -0.04 3.26 3.55 1dzdA19 HIS 138 HB3 0.23 0.10 -0.06 -0.04 3.20 3.42 1dzdA19 HIS 138 HD2 0.09 0.15 -0.08 -0.04 6.97 7.09 1dzdA19 HIS 138 HE1 0.03 -0.05 -0.02 -0.04 7.75 7.66 1dzdA19 TYR 139 H -0.06 0.17 0.09 -0.55 8.29 7.94 1dzdA19 TYR 139 HA -0.32 -0.01 0.56 -0.75 4.56 4.04 1dzdA19 TYR 139 HB2 0.13 0.01 0.17 -0.04 3.06 3.33 1dzdA19 TYR 139 HB3 0.05 0.02 0.10 -0.04 2.98 3.11 1dzdA19 TYR 139 HD2 0.05 -0.04 0.03 -0.04 7.15 7.15 1dzdA19 TYR 139 HE2 0.03 0.00 -0.08 -0.04 6.85 6.75 1dzdA19 GLY 140 H 0.10 0.18 0.07 -0.55 8.43 8.24 1dzdA19 GLY 140 HA2 0.04 -0.01 0.21 -0.51 4.01 3.74 1dzdA19 GLY 140 HA3 0.11 0.16 0.66 -0.51 4.01 4.43 1dzdA19 GLN 141 H -0.22 0.59 0.05 -0.55 8.47 8.34 1dzdA19 GLN 141 HA -0.13 0.02 0.52 -0.75 4.36 4.01 1dzdA19 GLN 141 HB2 -0.25 0.01 0.17 -0.04 2.15 2.04 1dzdA19 GLN 141 HB3 -0.18 -0.10 0.08 -0.04 2.02 1.78 1dzdA19 GLN 141 HG2 -0.85 0.06 0.13 -0.04 2.40 1.69 1dzdA19 GLN 141 HG3 -0.48 0.20 0.32 -0.04 2.39 2.38 1dzdA19 GLN 141 HE21 -0.05 -0.08 0.07 -0.04 6.97 6.86 1dzdA19 GLN 141 HE22 -0.15 0.56 0.22 -0.04 7.69 8.28 1dzdA19 LYS 142 H -0.10 0.23 0.27 -0.55 8.42 8.26 1dzdA19 LYS 142 HA -0.16 0.07 0.36 -0.75 4.32 3.83 1dzdA19 LYS 142 HB2 -0.10 -0.02 0.16 -0.04 1.87 1.87 1dzdA19 LYS 142 HB3 -0.13 0.15 0.12 -0.04 1.79 1.88 1dzdA19 LYS 142 HG2 -0.11 -0.00 0.10 -0.04 1.46 1.40 1dzdA19 LYS 142 HG3 -0.08 -0.01 0.20 -0.04 1.46 1.52 1dzdA19 LYS 142 HD2 -0.06 -0.01 0.11 -0.04 1.69 1.68 1dzdA19 LYS 142 HD3 -0.08 0.11 0.10 -0.04 1.68 1.76 1dzdA19 LYS 142 HE2 -0.07 -0.02 0.05 -0.04 2.99 2.92 1dzdA19 LYS 142 HE3 -0.05 -0.02 0.07 -0.04 2.99 2.95 1dzdA19 ALA 143 H -0.12 0.04 -0.43 -0.55 8.40 7.34 1dzdA19 ALA 143 HA -0.14 0.05 0.19 -0.75 4.34 3.68 1dzdA19 ALA 143 HB3 -0.07 -0.02 0.01 -0.04 1.41 1.29 1dzdA19 ILE 144 H -0.13 0.55 -0.35 -0.55 8.25 7.77 1dzdA19 ILE 144 HA 0.39 0.29 0.34 -0.75 4.18 4.45 1dzdA19 ILE 144 HB -0.18 -0.11 0.09 -0.04 1.89 1.66 1dzdA19 ILE 144 HG12 -0.30 0.26 -0.04 -0.04 1.49 1.37 1dzdA19 ILE 144 HG13 -0.29 -0.00 -0.16 -0.04 1.21 0.71 1dzdA19 ILE 144 HG23 -0.09 0.07 -0.35 -0.04 0.93 0.51 1dzdA19 ILE 144 HD13 -1.25 -0.08 -0.26 -0.04 0.88 -0.76 1dzdA19 LEU 145 H -0.25 0.33 -0.40 -0.55 8.37 7.49 1dzdA19 LEU 145 HA 0.03 0.11 0.09 -0.75 4.35 3.82 1dzdA19 LEU 145 HB2 -0.31 0.03 0.15 -0.04 1.64 1.47 1dzdA19 LEU 145 HB3 -0.43 -0.02 -0.02 -0.04 1.64 1.13 1dzdA19 LEU 145 HG -0.18 -0.02 -0.17 -0.04 1.64 1.24 1dzdA19 LEU 145 HD13 -0.34 -0.01 -0.04 -0.04 0.93 0.50 1dzdA19 LEU 145 HD23 -0.13 0.00 -0.21 -0.04 0.89 0.52 1dzdA19 PHE 146 H 0.35 0.61 0.23 -0.55 8.34 8.98 1dzdA19 PHE 146 HA 0.01 0.09 0.83 -0.75 4.62 4.78 1dzdA19 PHE 146 HB2 0.15 0.27 0.09 -0.04 3.15 3.61 1dzdA19 PHE 146 HB3 0.11 -0.02 -0.12 -0.04 3.06 2.99 1dzdA19 PHE 146 HD2 0.03 0.22 -0.23 -0.04 7.28 7.26 1dzdA19 PHE 146 HE2 -0.01 0.06 -0.29 -0.04 7.38 7.10 1dzdA19 PHE 146 HZ -0.01 -0.08 -0.73 -0.04 7.32 6.46 1dzdA19 LEU 147 H 0.07 0.45 0.17 -0.55 8.37 8.51 1dzdA19 LEU 147 HA 0.05 0.26 0.78 -0.75 4.35 4.69 1dzdA19 LEU 147 HB2 0.00 -0.14 0.27 -0.04 1.64 1.74 1dzdA19 LEU 147 HB3 0.00 0.04 0.05 -0.04 1.64 1.69 1dzdA19 LEU 147 HG -0.22 0.14 -0.12 -0.04 1.64 1.40 1dzdA19 LEU 147 HD13 -0.20 -0.02 -0.10 -0.04 0.93 0.57 1dzdA19 LEU 147 HD23 -0.19 0.00 0.02 -0.04 0.89 0.68 1dzdA19 PRO 148 HA 0.12 0.23 0.77 -0.51 4.44 5.05 1dzdA19 PRO 148 HB2 0.10 0.08 -0.14 -0.04 2.28 2.28 1dzdA19 PRO 148 HB3 0.15 -0.02 -0.15 -0.04 2.02 1.95 1dzdA19 PRO 148 HG2 0.12 0.00 -0.10 -0.04 2.03 2.00 1dzdA19 PRO 148 HG3 0.23 -0.01 -0.10 -0.04 2.03 2.11 1dzdA19 PRO 148 HD2 0.09 0.19 0.18 -0.04 3.68 4.10 1dzdA19 PRO 148 HD3 0.18 0.11 -0.19 -0.04 3.65 3.72 1dzdA19 LEU 149 H 0.08 0.64 0.27 -0.55 8.37 8.81 1dzdA19 LEU 149 HA 0.05 0.10 0.51 -0.75 4.35 4.25 1dzdA19 LEU 149 HB2 0.05 0.12 0.16 -0.04 1.64 1.93 1dzdA19 LEU 149 HB3 0.04 -0.11 -0.00 -0.04 1.64 1.53 1dzdA19 LEU 149 HG 0.05 0.00 0.05 -0.04 1.64 1.70 1dzdA19 LEU 149 HD13 0.09 0.02 -0.03 -0.04 0.93 0.97 1dzdA19 LEU 149 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.84 1dzdA19 PRO 150 HA 0.05 0.09 0.16 -0.51 4.44 4.23 1dzdA19 PRO 150 HB2 0.02 -0.03 0.20 -0.04 2.28 2.44 1dzdA19 PRO 150 HB3 0.02 0.06 0.11 -0.04 2.02 2.18 1dzdA19 PRO 150 HG2 0.01 -0.01 0.05 -0.04 2.03 2.03 1dzdA19 PRO 150 HG3 -0.00 0.04 0.09 -0.04 2.03 2.11 1dzdA19 PRO 150 HD2 0.02 0.05 0.15 -0.04 3.68 3.86 1dzdA19 PRO 150 HD3 0.02 0.25 0.28 -0.04 3.65 4.15 1dzdA19 VAL 151 H 0.04 0.52 -0.77 -0.55 8.24 7.49 1dzdA19 VAL 151 HA 0.03 0.12 0.76 -0.75 4.13 4.29 1dzdA19 VAL 151 HB 0.03 -0.00 0.04 -0.04 2.12 2.15 1dzdA19 VAL 151 HG13 0.02 -0.00 -0.13 -0.04 0.97 0.82 1dzdA19 VAL 151 HG23 0.03 -0.02 -0.03 -0.04 0.95 0.89 1dzdA19 SER 152 H 0.04 0.22 -0.07 -0.55 8.46 8.11 1dzdA19 SER 152 HA 0.06 0.12 0.75 -0.75 4.49 4.66 1dzdA19 SER 152 HB2 0.05 -0.02 0.02 -0.04 3.95 3.97 1dzdA19 SER 152 HB3 0.05 0.03 0.04 -0.04 3.93 4.01 1dzdA19 SER 153 H 0.06 0.53 0.26 -0.55 8.46 8.75 1dzdA19 SER 153 HA 0.05 0.04 0.67 -0.75 4.49 4.49 1dzdA19 SER 153 HB2 0.08 0.05 0.33 -0.04 3.95 4.37 1dzdA19 SER 153 HB3 0.06 -0.03 0.13 -0.04 3.93 4.06 1dzdA19 ASP 154 H 0.04 0.28 0.06 -0.55 8.40 8.23 1dzdA19 ASP 154 HA 0.06 0.50 0.71 -0.75 4.63 5.14 1dzdA19 ASP 154 HB2 0.03 0.00 0.04 -0.04 2.71 2.74 1dzdA19 ASP 154 HB3 0.03 -0.01 0.01 -0.04 2.70 2.69