============================================================================= 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 -9.139 9.148 2.003 -99.200 -91.000 HIS 8 0.900 -6.230 0.723 9.958 -99.200 -91.000 PHE 9 1.000 -4.886 8.825 6.685 -99.200 -91.000 HIS 28 0.900 6.805 10.049 10.300 -99.200 -91.000 TYR 42 0.840 9.368 1.372 -9.311 -99.200 -91.000 TYR 51 0.840 10.792 4.808 -3.818 -99.200 -91.000 TYR 61 0.840 10.443 -4.558 2.214 -99.200 -91.000 PHE 72 1.000 2.463 -2.397 -4.170 -99.200 -91.000 HIS 80 0.900 -12.148 9.065 -8.206 -99.200 -91.000 TYR 81 0.840 -13.659 3.963 -3.514 -99.200 -91.000 TYR 84 0.840 -2.428 1.148 -6.558 -99.200 -91.000 HIS 89 0.900 5.332 -10.337 -2.967 -99.200 -91.000 TRP 94 1.040 0.200 -12.236 -1.351 -99.200 -91.000 TRP6 94 1.020 2.330 -12.513 -0.407 -99.200 -91.000 PHE 95 1.000 -5.975 -7.486 -5.546 -99.200 -91.000 HIS 111 0.900 -9.716 -12.807 -2.176 -99.200 -91.000 TYR 112 0.840 -10.492 -6.155 -7.420 -99.200 -91.000 PHE 119 1.000 -5.120 0.509 -0.184 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dzdA16 LEU 28 HA 0.04 -0.12 0.18 -0.75 4.35 3.69 1dzdA16 LEU 28 HB2 0.20 0.08 0.15 -0.04 1.64 2.03 1dzdA16 LEU 28 HB3 0.26 -0.04 -0.09 -0.04 1.64 1.74 1dzdA16 LEU 28 HG 0.11 -0.04 0.07 -0.04 1.64 1.74 1dzdA16 LEU 28 HD13 0.20 -0.00 0.07 -0.04 0.93 1.16 1dzdA16 LEU 28 HD23 0.26 -0.04 -0.30 -0.04 0.89 0.77 1dzdA16 TYR 29 H 0.06 0.22 0.14 -0.55 8.29 8.16 1dzdA16 TYR 29 HA -0.44 0.40 0.82 -0.75 4.56 4.59 1dzdA16 TYR 29 HB2 -0.37 0.03 0.00 -0.04 3.06 2.68 1dzdA16 TYR 29 HB3 -1.08 -0.03 0.03 -0.04 2.98 1.86 1dzdA16 TYR 29 HD2 -0.14 -0.01 -0.01 -0.04 7.15 6.95 1dzdA16 TYR 29 HE2 -0.03 -0.01 0.01 -0.04 6.85 6.78 1dzdA16 CYS 30 H 0.03 0.24 0.14 -0.55 8.50 8.37 1dzdA16 CYS 30 HA -0.07 0.34 0.88 -0.75 4.58 4.98 1dzdA16 CYS 30 HB2 0.26 0.03 -0.17 -0.04 2.97 3.04 1dzdA16 CYS 30 HB3 0.04 -0.24 -0.17 -0.04 2.97 2.57 1dzdA16 SER 31 H -0.08 0.67 0.22 -0.55 8.46 8.73 1dzdA16 SER 31 HA 0.00 0.08 0.51 -0.75 4.49 4.33 1dzdA16 SER 31 HB2 -0.13 0.03 0.24 -0.04 3.95 4.06 1dzdA16 SER 31 HB3 -0.10 -0.04 0.21 -0.04 3.93 3.96 1dzdA16 ASN 32 H -0.04 0.39 -0.77 -0.55 8.53 7.56 1dzdA16 ASN 32 HA -0.04 0.09 0.49 -0.75 4.76 4.54 1dzdA16 ASN 32 HB2 0.00 -0.02 -0.17 -0.04 2.88 2.65 1dzdA16 ASN 32 HB3 -0.02 0.02 -0.34 -0.04 2.79 2.42 1dzdA16 ASN 32 HD21 0.34 0.08 -0.44 -0.04 7.03 6.96 1dzdA16 ASN 32 HD22 0.09 -0.04 -0.16 -0.04 7.74 7.60 1dzdA16 GLY 33 H -0.02 0.12 -0.07 -0.55 8.43 7.92 1dzdA16 GLY 33 HA2 -0.08 0.13 0.61 -0.51 4.01 4.16 1dzdA16 GLY 33 HA3 -0.08 0.05 0.27 -0.51 4.01 3.74 1dzdA16 GLY 34 H -0.10 0.43 -0.42 -0.55 8.43 7.80 1dzdA16 GLY 34 HA2 -0.08 -0.06 0.14 -0.51 4.01 3.50 1dzdA16 GLY 34 HA3 -0.07 0.08 0.33 -0.51 4.01 3.84 1dzdA16 HIS 35 H -0.13 -0.03 -0.13 -0.55 8.41 7.58 1dzdA16 HIS 35 HA 0.20 0.26 0.74 -0.75 4.63 5.08 1dzdA16 HIS 35 HB2 0.11 0.03 -0.10 -0.04 3.26 3.26 1dzdA16 HIS 35 HB3 0.14 -0.39 0.20 -0.04 3.20 3.11 1dzdA16 HIS 35 HD2 0.09 0.24 -0.19 -0.04 6.97 7.06 1dzdA16 HIS 35 HE1 0.04 -0.15 -0.26 -0.04 7.75 7.33 1dzdA16 PHE 36 H 0.42 0.05 0.14 -0.55 8.34 8.39 1dzdA16 PHE 36 HA 0.14 0.39 0.56 -0.75 4.62 4.96 1dzdA16 PHE 36 HB2 0.08 -0.12 -0.06 -0.04 3.15 3.01 1dzdA16 PHE 36 HB3 0.07 0.09 -0.30 -0.04 3.06 2.87 1dzdA16 PHE 36 HD2 0.08 -0.03 -0.24 -0.04 7.28 7.05 1dzdA16 PHE 36 HE2 0.01 0.04 -0.08 -0.04 7.38 7.31 1dzdA16 PHE 36 HZ -0.11 -0.00 -0.06 -0.04 7.32 7.11 1dzdA16 LEU 37 H 0.06 0.67 0.03 -0.55 8.37 8.59 1dzdA16 LEU 37 HA 0.01 -0.06 0.53 -0.75 4.35 4.07 1dzdA16 LEU 37 HB2 -0.10 0.11 0.09 -0.04 1.64 1.69 1dzdA16 LEU 37 HB3 -0.11 -0.01 -0.05 -0.04 1.64 1.43 1dzdA16 LEU 37 HG -0.28 0.01 -0.14 -0.04 1.64 1.19 1dzdA16 LEU 37 HD13 -0.96 0.02 -0.16 -0.04 0.93 -0.21 1dzdA16 LEU 37 HD23 -0.22 -0.03 -0.12 -0.04 0.89 0.47 1dzdA16 ARG 38 H 0.08 0.33 -0.06 -0.55 8.46 8.27 1dzdA16 ARG 38 HA 0.09 -0.01 0.20 -0.75 4.34 3.87 1dzdA16 ARG 38 HB2 0.09 -0.00 0.05 -0.04 1.90 2.00 1dzdA16 ARG 38 HB3 0.06 0.06 0.25 -0.04 1.80 2.13 1dzdA16 ARG 38 HG2 0.07 -0.09 -0.14 -0.04 1.67 1.46 1dzdA16 ARG 38 HG3 0.10 0.12 -0.59 -0.04 1.67 1.26 1dzdA16 ARG 38 HD2 0.19 -0.05 0.03 -0.04 3.22 3.35 1dzdA16 ARG 38 HD3 0.06 -0.03 -0.04 -0.04 3.22 3.17 1dzdA16 ILE 39 H 0.03 -0.09 -0.05 -0.55 8.25 7.59 1dzdA16 ILE 39 HA 0.02 -0.09 0.20 -0.75 4.18 3.55 1dzdA16 ILE 39 HB -0.01 0.19 0.31 -0.04 1.89 2.34 1dzdA16 ILE 39 HG12 -0.01 -0.13 -0.21 -0.04 1.49 1.10 1dzdA16 ILE 39 HG13 -0.00 -0.07 -0.60 -0.04 1.21 0.50 1dzdA16 ILE 39 HG23 -0.03 0.07 -0.44 -0.04 0.93 0.49 1dzdA16 ILE 39 HD13 -0.05 0.10 -0.07 -0.04 0.88 0.82 1dzdA16 LEU 40 H 0.02 0.64 0.26 -0.55 8.37 8.75 1dzdA16 LEU 40 HA -0.03 0.19 0.69 -0.75 4.35 4.45 1dzdA16 LEU 40 HB2 -0.01 0.19 0.25 -0.04 1.64 2.03 1dzdA16 LEU 40 HB3 -0.07 -0.22 -0.08 -0.04 1.64 1.22 1dzdA16 LEU 40 HG -0.02 0.05 0.07 -0.04 1.64 1.70 1dzdA16 LEU 40 HD13 0.02 -0.01 0.06 -0.04 0.93 0.96 1dzdA16 LEU 40 HD23 -0.17 -0.00 0.07 -0.04 0.89 0.74 1dzdA16 PRO 41 HA -0.04 0.15 0.30 -0.51 4.44 4.34 1dzdA16 PRO 41 HB2 -0.07 0.04 0.07 -0.04 2.28 2.27 1dzdA16 PRO 41 HB3 -0.04 0.12 0.18 -0.04 2.02 2.23 1dzdA16 PRO 41 HG2 -0.27 -0.02 0.10 -0.04 2.03 1.80 1dzdA16 PRO 41 HG3 -0.34 0.08 0.12 -0.04 2.03 1.85 1dzdA16 PRO 41 HD2 -0.48 0.03 0.27 -0.04 3.68 3.45 1dzdA16 PRO 41 HD3 -0.17 0.25 0.26 -0.04 3.65 3.95 1dzdA16 ASP 42 H -0.09 0.05 -0.35 -0.55 8.40 7.46 1dzdA16 ASP 42 HA -0.02 0.12 0.48 -0.75 4.63 4.46 1dzdA16 ASP 42 HB2 -0.06 -0.05 0.07 -0.04 2.71 2.63 1dzdA16 ASP 42 HB3 -0.02 -0.01 -0.02 -0.04 2.70 2.61 1dzdA16 GLY 43 H -0.00 0.32 -0.54 -0.55 8.43 7.66 1dzdA16 GLY 43 HA2 0.04 0.23 0.24 -0.51 4.01 4.02 1dzdA16 GLY 43 HA3 0.06 0.04 0.48 -0.51 4.01 4.09 1dzdA16 THR 44 H 0.02 0.40 0.05 -0.55 8.28 8.20 1dzdA16 THR 44 HA 0.08 0.21 0.99 -0.75 4.39 4.91 1dzdA16 THR 44 HB 0.01 -0.08 -0.05 -0.04 4.32 4.17 1dzdA16 THR 44 HG23 0.02 0.03 -0.07 -0.04 1.22 1.17 1dzdA16 VAL 45 H 0.08 0.52 0.16 -0.55 8.24 8.45 1dzdA16 VAL 45 HA 0.04 0.00 1.00 -0.75 4.13 4.42 1dzdA16 VAL 45 HB 0.08 0.05 -0.11 -0.04 2.12 2.09 1dzdA16 VAL 45 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.82 1dzdA16 VAL 45 HG23 0.06 -0.03 -0.39 -0.04 0.95 0.55 1dzdA16 ASP 46 H 0.03 0.28 0.07 -0.55 8.40 8.23 1dzdA16 ASP 46 HA 0.00 -0.26 0.93 -0.75 4.63 4.55 1dzdA16 ASP 46 HB2 0.01 0.10 0.16 -0.04 2.71 2.94 1dzdA16 ASP 46 HB3 -0.01 0.08 0.25 -0.04 2.70 2.98 1dzdA16 GLY 47 H -0.03 -0.20 -0.23 -0.55 8.43 7.42 1dzdA16 GLY 47 HA2 0.14 0.53 0.68 -0.51 4.01 4.85 1dzdA16 GLY 47 HA3 0.01 -0.00 0.02 -0.51 4.01 3.53 1dzdA16 THR 48 H 0.26 0.16 -0.06 -0.55 8.28 8.09 1dzdA16 THR 48 HA 0.09 0.17 0.89 -0.75 4.39 4.79 1dzdA16 THR 48 HB 0.10 0.10 -0.43 -0.04 4.32 4.04 1dzdA16 THR 48 HG23 0.31 -0.02 -0.02 -0.04 1.22 1.45 1dzdA16 ARG 49 H 0.07 0.24 0.22 -0.55 8.46 8.43 1dzdA16 ARG 49 HA 0.12 0.22 0.78 -0.75 4.34 4.71 1dzdA16 ARG 49 HB2 0.04 -0.02 0.14 -0.04 1.90 2.02 1dzdA16 ARG 49 HB3 0.05 0.01 0.06 -0.04 1.80 1.88 1dzdA16 ARG 49 HG2 0.09 0.12 0.12 -0.04 1.67 1.96 1dzdA16 ARG 49 HG3 0.07 -0.11 0.12 -0.04 1.67 1.71 1dzdA16 ARG 49 HD2 0.02 -0.02 0.01 -0.04 3.22 3.19 1dzdA16 ARG 49 HD3 0.03 0.00 0.00 -0.04 3.22 3.22 1dzdA16 ASP 50 H 0.05 0.14 -0.07 -0.55 8.40 7.97 1dzdA16 ASP 50 HA 0.01 0.11 0.56 -0.75 4.63 4.55 1dzdA16 ASP 50 HB2 0.02 0.08 -0.26 -0.04 2.71 2.50 1dzdA16 ASP 50 HB3 0.02 -0.05 0.03 -0.04 2.70 2.66 1dzdA16 ARG 51 H -0.03 0.20 0.01 -0.55 8.46 8.09 1dzdA16 ARG 51 HA -0.05 0.04 0.41 -0.75 4.34 3.98 1dzdA16 ARG 51 HB2 -0.14 0.01 0.08 -0.04 1.90 1.81 1dzdA16 ARG 51 HB3 -0.22 0.06 -0.17 -0.04 1.80 1.43 1dzdA16 ARG 51 HG2 -0.62 0.08 -0.09 -0.04 1.67 1.00 1dzdA16 ARG 51 HG3 -0.18 -0.04 -0.13 -0.04 1.67 1.28 1dzdA16 ARG 51 HD2 -0.04 -0.11 -0.07 -0.04 3.22 2.97 1dzdA16 ARG 51 HD3 -0.13 0.03 -0.03 -0.04 3.22 3.05 1dzdA16 SER 52 H 0.01 0.21 0.02 -0.55 8.46 8.14 1dzdA16 SER 52 HA 0.01 0.16 0.81 -0.75 4.49 4.72 1dzdA16 SER 52 HB2 0.16 0.02 0.19 -0.04 3.95 4.28 1dzdA16 SER 52 HB3 0.07 0.08 0.13 -0.04 3.93 4.17 1dzdA16 ASP 53 H -0.07 0.66 -0.23 -0.55 8.40 8.21 1dzdA16 ASP 53 HA -0.12 0.08 0.33 -0.75 4.63 4.16 1dzdA16 ASP 53 HB2 -0.06 -0.00 0.10 -0.04 2.71 2.71 1dzdA16 ASP 53 HB3 -0.12 -0.01 -0.12 -0.04 2.70 2.41 1dzdA16 GLN 54 H -0.46 0.02 -0.49 -0.55 8.47 6.99 1dzdA16 GLN 54 HA -0.19 0.20 0.69 -0.75 4.36 4.30 1dzdA16 GLN 54 HB2 -0.24 -0.04 -0.05 -0.04 2.15 1.77 1dzdA16 GLN 54 HB3 -0.82 -0.05 0.10 -0.04 2.02 1.21 1dzdA16 GLN 54 HG2 -0.15 0.04 -0.13 -0.04 2.40 2.12 1dzdA16 GLN 54 HG3 -0.11 -0.01 0.01 -0.04 2.39 2.24 1dzdA16 GLN 54 HE21 0.05 -0.06 0.07 -0.04 6.97 6.99 1dzdA16 GLN 54 HE22 0.00 0.27 0.11 -0.04 7.69 8.03 1dzdA16 HIS 55 H -0.74 0.18 0.15 -0.55 8.41 7.44 1dzdA16 HIS 55 HA -0.02 0.03 -0.09 -0.75 4.63 3.80 1dzdA16 HIS 55 HB2 -0.01 -0.04 0.09 -0.04 3.26 3.26 1dzdA16 HIS 55 HB3 -0.01 0.16 0.13 -0.04 3.20 3.43 1dzdA16 HIS 55 HD2 -0.02 0.13 0.04 -0.04 6.97 7.07 1dzdA16 HIS 55 HE1 -0.02 -0.01 0.05 -0.04 7.75 7.73 1dzdA16 ILE 56 H -0.05 0.04 -0.23 -0.55 8.25 7.46 1dzdA16 ILE 56 HA 0.06 0.13 0.31 -0.75 4.18 3.93 1dzdA16 ILE 56 HB -0.01 0.00 -0.04 -0.04 1.89 1.80 1dzdA16 ILE 56 HG12 -0.17 -0.06 -0.28 -0.04 1.49 0.94 1dzdA16 ILE 56 HG13 -0.12 0.17 -0.15 -0.04 1.21 1.07 1dzdA16 ILE 56 HG23 -0.04 -0.04 -0.14 -0.04 0.93 0.66 1dzdA16 ILE 56 HD13 -0.42 -0.01 -0.08 -0.04 0.88 0.33 1dzdA16 GLN 57 H 0.04 0.76 0.59 -0.55 8.47 9.30 1dzdA16 GLN 57 HA 0.06 0.05 0.80 -0.75 4.36 4.52 1dzdA16 GLN 57 HB2 -0.00 0.14 -0.27 -0.04 2.15 1.98 1dzdA16 GLN 57 HB3 -0.00 -0.31 0.11 -0.04 2.02 1.78 1dzdA16 GLN 57 HG2 0.03 0.14 0.11 -0.04 2.40 2.63 1dzdA16 GLN 57 HG3 0.00 -0.07 -0.02 -0.04 2.39 2.26 1dzdA16 GLN 57 HE21 0.03 0.16 -0.11 -0.04 6.97 7.01 1dzdA16 GLN 57 HE22 0.04 0.03 0.06 -0.04 7.69 7.78 1dzdA16 LEU 58 H 0.05 0.22 0.18 -0.55 8.37 8.28 1dzdA16 LEU 58 HA -0.01 0.31 0.73 -0.75 4.35 4.62 1dzdA16 LEU 58 HB2 -0.03 -0.00 0.09 -0.04 1.64 1.66 1dzdA16 LEU 58 HB3 0.01 0.11 -0.11 -0.04 1.64 1.60 1dzdA16 LEU 58 HG 0.02 0.01 0.10 -0.04 1.64 1.74 1dzdA16 LEU 58 HD13 0.02 -0.03 -0.26 -0.04 0.93 0.62 1dzdA16 LEU 58 HD23 -0.07 -0.01 -0.05 -0.04 0.89 0.71 1dzdA16 GLN 59 H -0.01 1.03 0.26 -0.55 8.47 9.20 1dzdA16 GLN 59 HA 0.02 0.10 0.65 -0.75 4.36 4.38 1dzdA16 GLN 59 HB2 0.00 -0.09 -0.16 -0.04 2.15 1.86 1dzdA16 GLN 59 HB3 0.01 -0.05 -0.11 -0.04 2.02 1.82 1dzdA16 GLN 59 HG2 0.02 0.06 0.04 -0.04 2.40 2.47 1dzdA16 GLN 59 HG3 0.01 -0.02 -0.07 -0.04 2.39 2.27 1dzdA16 GLN 59 HE21 0.03 0.10 -0.20 -0.04 6.97 6.86 1dzdA16 GLN 59 HE22 0.03 -0.04 -0.19 -0.04 7.69 7.45 1dzdA16 LEU 60 H 0.03 0.19 0.09 -0.55 8.37 8.13 1dzdA16 LEU 60 HA 0.05 0.33 1.39 -0.75 4.35 5.37 1dzdA16 LEU 60 HB2 -0.01 -0.08 -0.27 -0.04 1.64 1.24 1dzdA16 LEU 60 HB3 -0.03 0.02 -0.22 -0.04 1.64 1.38 1dzdA16 LEU 60 HG -0.01 -0.03 -0.06 -0.04 1.64 1.51 1dzdA16 LEU 60 HD13 0.07 0.04 -0.02 -0.04 0.93 0.97 1dzdA16 LEU 60 HD23 0.04 0.04 0.02 -0.04 0.89 0.95 1dzdA16 SER 61 H 0.12 0.75 0.29 -0.55 8.46 9.07 1dzdA16 SER 61 HA 0.08 0.11 0.59 -0.75 4.49 4.51 1dzdA16 SER 61 HB2 0.24 0.05 0.33 -0.04 3.95 4.53 1dzdA16 SER 61 HB3 0.15 -0.01 0.18 -0.04 3.93 4.21 1dzdA16 ALA 62 H 0.03 0.42 0.03 -0.55 8.40 8.33 1dzdA16 ALA 62 HA -0.04 0.01 0.87 -0.75 4.34 4.42 1dzdA16 ALA 62 HB3 -0.01 0.00 -0.05 -0.04 1.41 1.31 1dzdA16 GLU 63 H -0.15 0.62 0.24 -0.55 8.60 8.76 1dzdA16 GLU 63 HA -0.05 0.05 0.53 -0.75 4.29 4.08 1dzdA16 GLU 63 HB2 -0.19 0.05 -0.02 -0.04 2.09 1.89 1dzdA16 GLU 63 HB3 -0.49 -0.04 0.13 -0.04 1.99 1.55 1dzdA16 GLU 63 HG2 -0.16 -0.05 -0.03 -0.04 2.34 2.07 1dzdA16 GLU 63 HG3 -0.11 -0.01 -0.08 -0.04 2.34 2.10 1dzdA16 SER 64 H -0.04 0.24 0.12 -0.55 8.46 8.24 1dzdA16 SER 64 HA -0.03 0.04 0.35 -0.75 4.49 4.10 1dzdA16 SER 64 HB2 -0.04 0.00 -0.12 -0.04 3.95 3.76 1dzdA16 SER 64 HB3 -0.06 0.24 -0.11 -0.04 3.93 3.96 1dzdA16 VAL 65 H -0.02 0.10 0.09 -0.55 8.24 7.85 1dzdA16 VAL 65 HA -0.01 0.04 0.29 -0.75 4.13 3.70 1dzdA16 VAL 65 HB -0.01 0.00 0.13 -0.04 2.12 2.21 1dzdA16 VAL 65 HG13 -0.02 -0.06 -0.06 -0.04 0.97 0.80 1dzdA16 VAL 65 HG23 0.00 0.02 -0.00 -0.04 0.95 0.93 1dzdA16 GLY 66 H -0.01 0.14 -0.01 -0.55 8.43 8.00 1dzdA16 GLY 66 HA2 0.01 0.15 0.77 -0.51 4.01 4.43 1dzdA16 GLY 66 HA3 0.02 0.04 0.47 -0.51 4.01 4.03 1dzdA16 GLU 67 H -0.05 0.62 -0.09 -0.55 8.60 8.53 1dzdA16 GLU 67 HA -0.07 0.06 0.27 -0.75 4.29 3.79 1dzdA16 GLU 67 HB2 -0.14 0.36 0.08 -0.04 2.09 2.35 1dzdA16 GLU 67 HB3 -0.16 -0.10 -0.04 -0.04 1.99 1.65 1dzdA16 GLU 67 HG2 -0.07 -0.01 -0.06 -0.04 2.34 2.16 1dzdA16 GLU 67 HG3 -0.06 -0.16 -0.33 -0.04 2.34 1.75 1dzdA16 VAL 68 H -0.11 0.50 0.11 -0.55 8.24 8.20 1dzdA16 VAL 68 HA -0.08 0.11 0.86 -0.75 4.13 4.26 1dzdA16 VAL 68 HB -0.10 -0.02 -0.18 -0.04 2.12 1.77 1dzdA16 VAL 68 HG13 -0.34 0.09 -0.10 -0.04 0.97 0.58 1dzdA16 VAL 68 HG23 -0.42 0.05 -0.06 -0.04 0.95 0.48 1dzdA16 TYR 69 H 0.09 0.47 0.02 -0.55 8.29 8.32 1dzdA16 TYR 69 HA 0.10 0.32 0.98 -0.75 4.56 5.20 1dzdA16 TYR 69 HB2 0.05 0.28 0.34 -0.04 3.06 3.69 1dzdA16 TYR 69 HB3 0.11 -0.01 0.06 -0.04 2.98 3.10 1dzdA16 TYR 69 HD2 -0.02 0.13 -0.10 -0.04 7.15 7.12 1dzdA16 TYR 69 HE2 -0.08 0.05 -0.13 -0.04 6.85 6.64 1dzdA16 ILE 70 H 0.28 0.43 0.09 -0.55 8.25 8.50 1dzdA16 ILE 70 HA 0.07 0.12 0.76 -0.75 4.18 4.37 1dzdA16 ILE 70 HB 0.01 0.01 0.22 -0.04 1.89 2.09 1dzdA16 ILE 70 HG12 -0.07 -0.04 -0.21 -0.04 1.49 1.13 1dzdA16 ILE 70 HG13 -0.06 -0.01 -0.21 -0.04 1.21 0.89 1dzdA16 ILE 70 HG23 -0.04 0.00 -0.09 -0.04 0.93 0.76 1dzdA16 ILE 70 HD13 -0.37 0.01 -0.10 -0.04 0.88 0.38 1dzdA16 LYS 71 H 0.06 0.48 0.46 -0.55 8.42 8.87 1dzdA16 LYS 71 HA -0.54 0.19 0.45 -0.75 4.32 3.67 1dzdA16 LYS 71 HB2 0.11 -0.02 0.09 -0.04 1.87 2.01 1dzdA16 LYS 71 HB3 -0.01 0.01 0.11 -0.04 1.79 1.86 1dzdA16 LYS 71 HG2 -0.16 -0.08 0.01 -0.04 1.46 1.18 1dzdA16 LYS 71 HG3 -0.38 0.15 0.07 -0.04 1.46 1.26 1dzdA16 LYS 71 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1dzdA16 LYS 71 HD3 0.09 -0.02 -0.00 -0.04 1.68 1.70 1dzdA16 LYS 71 HE2 0.02 -0.02 -0.11 -0.04 2.99 2.84 1dzdA16 LYS 71 HE3 -0.02 -0.03 -0.16 -0.04 2.99 2.74 1dzdA16 SER 72 H -0.25 0.26 0.05 -0.55 8.46 7.97 1dzdA16 SER 72 HA -0.05 0.07 0.53 -0.75 4.49 4.29 1dzdA16 SER 72 HB2 -0.05 -0.07 0.14 -0.04 3.95 3.93 1dzdA16 SER 72 HB3 -0.07 0.33 0.09 -0.04 3.93 4.24 1dzdA16 THR 73 H -0.02 0.21 -0.02 -0.55 8.28 7.90 1dzdA16 THR 73 HA -0.03 0.12 0.48 -0.75 4.39 4.20 1dzdA16 THR 73 HB -0.01 0.03 0.03 -0.04 4.32 4.33 1dzdA16 THR 73 HG23 -0.00 0.00 -0.04 -0.04 1.22 1.14 1dzdA16 GLU 74 H -0.02 0.10 -0.18 -0.55 8.60 7.95 1dzdA16 GLU 74 HA -0.02 0.17 0.78 -0.75 4.29 4.47 1dzdA16 GLU 74 HB2 -0.02 0.08 -0.08 -0.04 2.09 2.02 1dzdA16 GLU 74 HB3 -0.04 -0.07 -0.21 -0.04 1.99 1.63 1dzdA16 GLU 74 HG2 -0.06 0.15 -0.00 -0.04 2.34 2.39 1dzdA16 GLU 74 HG3 -0.04 -0.05 0.01 -0.04 2.34 2.22 1dzdA16 THR 75 H -0.03 -0.04 -0.24 -0.55 8.28 7.42 1dzdA16 THR 75 HA 0.02 0.17 0.90 -0.75 4.39 4.72 1dzdA16 THR 75 HB -0.02 -0.09 -0.16 -0.04 4.32 4.01 1dzdA16 THR 75 HG23 0.10 0.00 0.00 -0.04 1.22 1.29 1dzdA16 GLY 76 H -0.09 0.30 0.13 -0.55 8.43 8.23 1dzdA16 GLY 76 HA2 -0.15 0.05 0.41 -0.51 4.01 3.81 1dzdA16 GLY 76 HA3 -0.09 0.05 0.23 -0.51 4.01 3.69 1dzdA16 GLN 77 H -0.10 0.41 -0.46 -0.55 8.47 7.77 1dzdA16 GLN 77 HA -0.10 0.01 0.30 -0.75 4.36 3.82 1dzdA16 GLN 77 HB2 -0.05 -0.06 -0.21 -0.04 2.15 1.78 1dzdA16 GLN 77 HB3 -0.03 0.07 -0.32 -0.04 2.02 1.70 1dzdA16 GLN 77 HG2 -0.01 -0.07 -0.04 -0.04 2.40 2.24 1dzdA16 GLN 77 HG3 -0.03 0.12 0.06 -0.04 2.39 2.50 1dzdA16 GLN 77 HE21 -0.01 0.32 0.20 -0.04 6.97 7.43 1dzdA16 GLN 77 HE22 -0.01 -0.03 0.08 -0.04 7.69 7.69 1dzdA16 TYR 78 H 0.07 0.47 -0.07 -0.55 8.29 8.21 1dzdA16 TYR 78 HA -0.02 0.34 0.59 -0.75 4.56 4.72 1dzdA16 TYR 78 HB2 -0.10 0.24 -0.03 -0.04 3.06 3.13 1dzdA16 TYR 78 HB3 -0.03 -0.05 -0.11 -0.04 2.98 2.75 1dzdA16 TYR 78 HD2 -0.07 -0.01 -0.31 -0.04 7.15 6.72 1dzdA16 TYR 78 HE2 -0.07 -0.01 -0.05 -0.04 6.85 6.67 1dzdA16 LEU 79 H 0.06 0.66 0.26 -0.55 8.37 8.81 1dzdA16 LEU 79 HA 0.07 -0.02 0.66 -0.75 4.35 4.30 1dzdA16 LEU 79 HB2 -0.02 0.09 0.13 -0.04 1.64 1.80 1dzdA16 LEU 79 HB3 0.01 -0.04 0.22 -0.04 1.64 1.80 1dzdA16 LEU 79 HG 0.04 -0.00 -0.02 -0.04 1.64 1.61 1dzdA16 LEU 79 HD13 -0.08 -0.01 -0.10 -0.04 0.93 0.69 1dzdA16 LEU 79 HD23 -0.43 -0.01 -0.09 -0.04 0.89 0.32 1dzdA16 ALA 80 H 0.10 0.54 0.33 -0.55 8.40 8.83 1dzdA16 ALA 80 HA 0.22 0.21 0.77 -0.75 4.34 4.79 1dzdA16 ALA 80 HB3 -0.32 -0.00 -0.04 -0.04 1.41 1.00 1dzdA16 MET 81 H 0.24 0.28 0.08 -0.55 8.47 8.52 1dzdA16 MET 81 HA 0.41 0.21 0.86 -0.75 4.52 5.25 1dzdA16 MET 81 HB2 0.39 0.03 -0.22 -0.04 2.15 2.31 1dzdA16 MET 81 HB3 0.37 0.00 0.07 -0.04 2.03 2.43 1dzdA16 MET 81 HG2 0.12 -0.07 -0.20 -0.04 2.63 2.45 1dzdA16 MET 81 HG3 0.14 0.01 -0.14 -0.04 2.56 2.53 1dzdA16 MET 81 HE3 0.43 0.01 -0.25 -0.04 2.10 2.26 1dzdA16 ASP 82 H 0.18 0.67 0.29 -0.55 8.40 8.99 1dzdA16 ASP 82 HA 0.32 0.19 0.87 -0.75 4.63 5.25 1dzdA16 ASP 82 HB2 -0.04 -0.07 0.04 -0.04 2.71 2.61 1dzdA16 ASP 82 HB3 -0.35 0.08 0.08 -0.04 2.70 2.48 1dzdA16 THR 83 H 0.24 0.20 0.11 -0.55 8.28 8.29 1dzdA16 THR 83 HA 0.42 0.08 0.16 -0.75 4.39 4.31 1dzdA16 THR 83 HB 0.13 0.06 -0.10 -0.04 4.32 4.37 1dzdA16 THR 83 HG23 0.10 0.02 0.04 -0.04 1.22 1.34 1dzdA16 ASP 84 H 0.10 -0.03 -0.48 -0.55 8.40 7.44 1dzdA16 ASP 84 HA 0.09 0.17 0.75 -0.75 4.63 4.88 1dzdA16 ASP 84 HB2 -0.04 -0.10 0.01 -0.04 2.71 2.55 1dzdA16 ASP 84 HB3 -0.02 0.06 0.06 -0.04 2.70 2.76 1dzdA16 GLY 85 H -0.03 0.62 0.15 -0.55 8.43 8.62 1dzdA16 GLY 85 HA2 -1.57 -0.07 0.26 -0.51 4.01 2.12 1dzdA16 GLY 85 HA3 -0.68 0.47 0.87 -0.51 4.01 4.16 1dzdA16 LEU 86 H -0.10 0.04 0.06 -0.55 8.37 7.82 1dzdA16 LEU 86 HA -0.08 -0.03 -0.11 -0.75 4.35 3.38 1dzdA16 LEU 86 HB2 -0.08 -0.05 -0.10 -0.04 1.64 1.37 1dzdA16 LEU 86 HB3 -0.04 0.05 -0.13 -0.04 1.64 1.49 1dzdA16 LEU 86 HG -0.08 -0.08 -0.13 -0.04 1.64 1.32 1dzdA16 LEU 86 HD13 -0.05 0.02 -0.07 -0.04 0.93 0.78 1dzdA16 LEU 86 HD23 -0.11 0.00 -0.29 -0.04 0.89 0.46 1dzdA16 LEU 87 H 0.03 0.05 0.24 -0.55 8.37 8.15 1dzdA16 LEU 87 HA 0.25 0.29 0.71 -0.75 4.35 4.85 1dzdA16 LEU 87 HB2 0.07 -0.01 0.26 -0.04 1.64 1.93 1dzdA16 LEU 87 HB3 0.13 0.06 0.07 -0.04 1.64 1.86 1dzdA16 LEU 87 HG 0.10 -0.10 0.07 -0.04 1.64 1.66 1dzdA16 LEU 87 HD13 0.04 -0.05 0.02 -0.04 0.93 0.90 1dzdA16 LEU 87 HD23 0.30 0.02 -0.12 -0.04 0.89 1.05 1dzdA16 TYR 88 H 0.49 0.63 0.32 -0.55 8.29 9.18 1dzdA16 TYR 88 HA 0.04 -0.01 1.00 -0.75 4.56 4.83 1dzdA16 TYR 88 HB2 0.04 0.21 0.09 -0.04 3.06 3.36 1dzdA16 TYR 88 HB3 0.05 -0.02 -0.11 -0.04 2.98 2.86 1dzdA16 TYR 88 HD2 0.08 0.10 -0.18 -0.04 7.15 7.11 1dzdA16 TYR 88 HE2 0.08 0.08 -0.37 -0.04 6.85 6.61 1dzdA16 GLY 89 H 0.14 0.30 -0.61 -0.55 8.43 7.71 1dzdA16 GLY 89 HA2 0.01 0.37 0.36 -0.51 4.01 4.24 1dzdA16 GLY 89 HA3 0.03 -0.05 0.06 -0.51 4.01 3.53 1dzdA16 SER 90 H -0.25 0.40 -0.37 -0.55 8.46 7.71 1dzdA16 SER 90 HA -0.10 -0.04 0.41 -0.75 4.49 4.00 1dzdA16 SER 90 HB2 -0.92 -0.06 -0.02 -0.04 3.95 2.92 1dzdA16 SER 90 HB3 -0.51 0.07 0.04 -0.04 3.93 3.48 1dzdA16 GLN 91 H -0.00 0.11 0.20 -0.55 8.47 8.24 1dzdA16 GLN 91 HA 0.11 0.07 0.39 -0.75 4.36 4.17 1dzdA16 GLN 91 HB2 0.01 -0.08 0.08 -0.04 2.15 2.12 1dzdA16 GLN 91 HB3 0.03 0.03 -0.03 -0.04 2.02 2.01 1dzdA16 GLN 91 HG2 0.02 -0.00 0.05 -0.04 2.40 2.42 1dzdA16 GLN 91 HG3 0.02 0.06 0.07 -0.04 2.39 2.50 1dzdA16 GLN 91 HE21 0.03 0.02 0.07 -0.04 6.97 7.04 1dzdA16 GLN 91 HE22 0.01 0.03 0.07 -0.04 7.69 7.75 1dzdA16 THR 92 H -0.04 -0.05 -0.20 -0.55 8.28 7.44 1dzdA16 THR 92 HA -0.18 0.20 0.70 -0.75 4.39 4.36 1dzdA16 THR 92 HB -0.13 0.02 -0.34 -0.04 4.32 3.84 1dzdA16 THR 92 HG23 -0.07 0.01 -0.03 -0.04 1.22 1.10 1dzdA16 PRO 93 HA -0.47 0.07 0.80 -0.51 4.44 4.34 1dzdA16 PRO 93 HB2 -2.33 0.00 0.07 -0.04 2.28 -0.02 1dzdA16 PRO 93 HB3 -1.56 0.08 0.04 -0.04 2.02 0.53 1dzdA16 PRO 93 HG2 -0.64 -0.01 0.15 -0.04 2.03 1.48 1dzdA16 PRO 93 HG3 -0.94 0.07 0.06 -0.04 2.03 1.19 1dzdA16 PRO 93 HD2 -0.39 0.05 0.23 -0.04 3.68 3.53 1dzdA16 PRO 93 HD3 -0.82 0.30 0.09 -0.04 3.65 3.18 1dzdA16 ASN 94 H -0.09 0.16 0.14 -0.55 8.53 8.20 1dzdA16 ASN 94 HA 0.02 0.19 0.39 -0.75 4.76 4.61 1dzdA16 ASN 94 HB2 -0.05 0.16 0.01 -0.04 2.88 2.96 1dzdA16 ASN 94 HB3 -0.04 -0.00 0.04 -0.04 2.79 2.75 1dzdA16 ASN 94 HD21 -0.02 0.03 0.07 -0.04 7.03 7.07 1dzdA16 ASN 94 HD22 -0.02 0.11 0.08 -0.04 7.74 7.87 1dzdA16 GLU 95 H -0.01 0.24 0.14 -0.55 8.60 8.43 1dzdA16 GLU 95 HA -0.06 0.14 0.52 -0.75 4.29 4.13 1dzdA16 GLU 95 HB2 -0.10 -0.04 0.07 -0.04 2.09 1.98 1dzdA16 GLU 95 HB3 -0.12 -0.00 -0.05 -0.04 1.99 1.78 1dzdA16 GLU 95 HG2 -0.07 0.08 0.04 -0.04 2.34 2.35 1dzdA16 GLU 95 HG3 -0.03 -0.03 0.13 -0.04 2.34 2.36 1dzdA16 GLU 96 H -0.06 0.08 -0.21 -0.55 8.60 7.87 1dzdA16 GLU 96 HA -0.14 0.00 0.58 -0.75 4.29 3.97 1dzdA16 GLU 96 HB2 0.01 -0.07 0.07 -0.04 2.09 2.06 1dzdA16 GLU 96 HB3 0.13 0.10 0.12 -0.04 1.99 2.31 1dzdA16 GLU 96 HG2 -0.10 -0.05 0.11 -0.04 2.34 2.26 1dzdA16 GLU 96 HG3 -0.03 -0.09 0.09 -0.04 2.34 2.27 1dzdA16 CYS 97 H 0.02 0.18 -0.16 -0.55 8.50 7.99 1dzdA16 CYS 97 HA 0.23 0.29 0.93 -0.75 4.58 5.27 1dzdA16 CYS 97 HB2 0.02 -0.01 0.10 -0.04 2.97 3.04 1dzdA16 CYS 97 HB3 0.09 -0.11 0.19 -0.04 2.97 3.10 1dzdA16 LEU 98 H 0.03 0.13 0.01 -0.55 8.37 7.99 1dzdA16 LEU 98 HA -0.01 0.38 0.84 -0.75 4.35 4.80 1dzdA16 LEU 98 HB2 -0.22 -0.01 -0.00 -0.04 1.64 1.38 1dzdA16 LEU 98 HB3 -0.17 -0.11 0.20 -0.04 1.64 1.52 1dzdA16 LEU 98 HG -0.23 -0.07 -0.17 -0.04 1.64 1.13 1dzdA16 LEU 98 HD13 -0.93 0.10 -0.49 -0.04 0.93 -0.44 1dzdA16 LEU 98 HD23 -0.43 0.04 -0.05 -0.04 0.89 0.40 1dzdA16 PHE 99 H 0.09 0.61 0.30 -0.55 8.34 8.79 1dzdA16 PHE 99 HA -0.04 0.33 0.97 -0.75 4.62 5.12 1dzdA16 PHE 99 HB2 -0.27 0.04 0.03 -0.04 3.15 2.92 1dzdA16 PHE 99 HB3 -0.15 -0.05 -0.28 -0.04 3.06 2.54 1dzdA16 PHE 99 HD2 0.10 0.20 -0.38 -0.04 7.28 7.15 1dzdA16 PHE 99 HE2 0.14 0.16 -0.11 -0.04 7.38 7.53 1dzdA16 PHE 99 HZ 0.14 -0.08 -0.25 -0.04 7.32 7.09 1dzdA16 LEU 100 H 0.08 0.79 0.27 -0.55 8.37 8.97 1dzdA16 LEU 100 HA 0.01 0.30 0.49 -0.75 4.35 4.40 1dzdA16 LEU 100 HB2 -0.00 0.13 0.20 -0.04 1.64 1.93 1dzdA16 LEU 100 HB3 0.04 -0.20 0.17 -0.04 1.64 1.61 1dzdA16 LEU 100 HG 0.03 0.08 -0.04 -0.04 1.64 1.66 1dzdA16 LEU 100 HD13 -0.03 0.02 0.06 -0.04 0.93 0.94 1dzdA16 LEU 100 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 1dzdA16 GLU 101 H 0.06 0.44 0.19 -0.55 8.60 8.74 1dzdA16 GLU 101 HA 0.44 0.08 0.68 -0.75 4.29 4.73 1dzdA16 GLU 101 HB2 0.09 -0.06 0.31 -0.04 2.09 2.38 1dzdA16 GLU 101 HB3 0.15 -0.02 0.14 -0.04 1.99 2.21 1dzdA16 GLU 101 HG2 0.50 0.04 0.04 -0.04 2.34 2.88 1dzdA16 GLU 101 HG3 0.04 0.05 -0.02 -0.04 2.34 2.37 1dzdA16 ARG 102 H 0.27 0.62 0.56 -0.55 8.46 9.35 1dzdA16 ARG 102 HA 0.14 0.06 0.49 -0.75 4.34 4.28 1dzdA16 ARG 102 HB2 0.08 -0.05 -0.05 -0.04 1.90 1.85 1dzdA16 ARG 102 HB3 0.16 0.27 -0.29 -0.04 1.80 1.89 1dzdA16 ARG 102 HG2 -0.08 -0.04 -0.18 -0.04 1.67 1.32 1dzdA16 ARG 102 HG3 0.20 -0.02 -0.16 -0.04 1.67 1.65 1dzdA16 ARG 102 HD2 0.08 -0.02 -0.02 -0.04 3.22 3.22 1dzdA16 ARG 102 HD3 0.25 -0.02 -0.02 -0.04 3.22 3.38 1dzdA16 LEU 103 H 0.13 0.07 0.14 -0.55 8.37 8.16 1dzdA16 LEU 103 HA 0.06 -0.03 0.63 -0.75 4.35 4.26 1dzdA16 LEU 103 HB2 0.09 0.04 -0.14 -0.04 1.64 1.58 1dzdA16 LEU 103 HB3 0.05 -0.10 -0.23 -0.04 1.64 1.32 1dzdA16 LEU 103 HG 0.05 -0.06 -0.06 -0.04 1.64 1.53 1dzdA16 LEU 103 HD13 -0.02 0.05 -0.26 -0.04 0.93 0.66 1dzdA16 LEU 103 HD23 0.12 -0.02 0.08 -0.04 0.89 1.02 1dzdA16 GLU 104 H 0.09 0.59 0.29 -0.55 8.60 9.02 1dzdA16 GLU 104 HA 0.11 0.12 0.36 -0.75 4.29 4.12 1dzdA16 GLU 104 HB2 0.18 0.06 0.19 -0.04 2.09 2.48 1dzdA16 GLU 104 HB3 0.08 -0.08 0.23 -0.04 1.99 2.18 1dzdA16 GLU 104 HG2 0.19 0.01 0.05 -0.04 2.34 2.55 1dzdA16 GLU 104 HG3 0.09 -0.05 0.03 -0.04 2.34 2.37 1dzdA16 GLU 105 H 0.05 0.35 -0.80 -0.55 8.60 7.66 1dzdA16 GLU 105 HA -0.00 -0.02 0.27 -0.75 4.29 3.78 1dzdA16 GLU 105 HB2 0.01 0.04 0.05 -0.04 2.09 2.15 1dzdA16 GLU 105 HB3 0.00 0.04 0.28 -0.04 1.99 2.28 1dzdA16 GLU 105 HG2 -0.00 -0.02 0.05 -0.04 2.34 2.33 1dzdA16 GLU 105 HG3 -0.00 -0.01 0.01 -0.04 2.34 2.31 1dzdA16 ASN 106 H 0.03 0.55 -0.37 -0.55 8.53 8.20 1dzdA16 ASN 106 HA -0.18 0.10 0.55 -0.75 4.76 4.48 1dzdA16 ASN 106 HB2 0.12 0.12 0.06 -0.04 2.88 3.14 1dzdA16 ASN 106 HB3 0.42 -0.04 -0.23 -0.04 2.79 2.89 1dzdA16 ASN 106 HD21 0.18 0.01 0.01 -0.04 7.03 7.18 1dzdA16 ASN 106 HD22 0.12 0.03 0.01 -0.04 7.74 7.86 1dzdA16 HIS 107 H -0.09 0.15 0.03 -0.55 8.41 7.96 1dzdA16 HIS 107 HA -0.13 0.04 -0.30 -0.75 4.63 3.48 1dzdA16 HIS 107 HB2 -0.41 0.01 0.10 -0.04 3.26 2.93 1dzdA16 HIS 107 HB3 -0.22 0.11 0.15 -0.04 3.20 3.19 1dzdA16 HIS 107 HD2 -0.06 0.04 0.02 -0.04 6.97 6.92 1dzdA16 HIS 107 HE1 -0.01 0.01 0.02 -0.04 7.75 7.72 1dzdA16 TYR 108 H -0.04 0.44 -0.34 -0.55 8.29 7.80 1dzdA16 TYR 108 HA -0.13 0.31 0.28 -0.75 4.56 4.27 1dzdA16 TYR 108 HB2 -0.06 -0.05 0.09 -0.04 3.06 2.99 1dzdA16 TYR 108 HB3 -0.14 -0.03 -0.01 -0.04 2.98 2.76 1dzdA16 TYR 108 HD2 -0.09 0.03 -0.23 -0.04 7.15 6.82 1dzdA16 TYR 108 HE2 -0.02 0.00 -0.09 -0.04 6.85 6.70 1dzdA16 ASN 109 H -0.14 0.96 0.29 -0.55 8.53 9.09 1dzdA16 ASN 109 HA -0.19 -0.12 0.67 -0.75 4.76 4.38 1dzdA16 ASN 109 HB2 -0.14 0.19 0.10 -0.04 2.88 2.99 1dzdA16 ASN 109 HB3 -0.79 -0.05 -0.02 -0.04 2.79 1.89 1dzdA16 ASN 109 HD21 0.00 -0.10 -0.29 -0.04 7.03 6.60 1dzdA16 ASN 109 HD22 -0.09 0.52 -0.08 -0.04 7.74 8.06 1dzdA16 THR 110 H -0.11 0.09 0.24 -0.55 8.28 7.95 1dzdA16 THR 110 HA -0.05 0.34 0.71 -0.75 4.39 4.63 1dzdA16 THR 110 HB -0.01 -0.01 -0.07 -0.04 4.32 4.19 1dzdA16 THR 110 HG23 -0.21 0.03 -0.16 -0.04 1.22 0.85 1dzdA16 TYR 111 H 0.36 0.28 0.12 -0.55 8.29 8.51 1dzdA16 TYR 111 HA 0.11 0.52 0.97 -0.75 4.56 5.41 1dzdA16 TYR 111 HB2 0.13 -0.07 -0.07 -0.04 3.06 3.00 1dzdA16 TYR 111 HB3 0.29 -0.05 -0.34 -0.04 2.98 2.84 1dzdA16 TYR 111 HD2 -0.07 0.07 -0.18 -0.04 7.15 6.93 1dzdA16 TYR 111 HE2 -0.01 -0.04 -0.11 -0.04 6.85 6.65 1dzdA16 ILE 112 H 0.11 0.29 0.21 -0.55 8.25 8.31 1dzdA16 ILE 112 HA -0.07 0.32 0.64 -0.75 4.18 4.32 1dzdA16 ILE 112 HB -0.07 -0.12 0.01 -0.04 1.89 1.67 1dzdA16 ILE 112 HG12 -0.28 -0.05 -0.05 -0.04 1.49 1.07 1dzdA16 ILE 112 HG13 -0.22 -0.00 -0.07 -0.04 1.21 0.87 1dzdA16 ILE 112 HG23 -0.10 0.04 -0.47 -0.04 0.93 0.36 1dzdA16 ILE 112 HD13 -1.15 0.02 -0.18 -0.04 0.88 -0.47 1dzdA16 SER 113 H 0.13 0.66 0.16 -0.55 8.46 8.87 1dzdA16 SER 113 HA -0.72 0.23 0.50 -0.75 4.49 3.75 1dzdA16 SER 113 HB2 -0.18 0.07 0.06 -0.04 3.95 3.85 1dzdA16 SER 113 HB3 0.21 -0.08 0.15 -0.04 3.93 4.17 1dzdA16 LYS 114 H -0.25 0.92 0.44 -0.55 8.42 8.98 1dzdA16 LYS 114 HA -0.11 0.02 0.32 -0.75 4.32 3.79 1dzdA16 LYS 114 HB2 -0.15 0.09 0.33 -0.04 1.87 2.10 1dzdA16 LYS 114 HB3 -0.12 -0.07 0.05 -0.04 1.79 1.61 1dzdA16 LYS 114 HG2 -0.13 0.19 -0.11 -0.04 1.46 1.36 1dzdA16 LYS 114 HG3 -0.14 -0.07 0.01 -0.04 1.46 1.22 1dzdA16 LYS 114 HD2 -0.09 -0.01 0.05 -0.04 1.69 1.61 1dzdA16 LYS 114 HD3 -0.07 -0.01 -0.01 -0.04 1.68 1.54 1dzdA16 LYS 114 HE2 -0.09 0.02 -0.02 -0.04 2.99 2.86 1dzdA16 LYS 114 HE3 -0.09 -0.03 0.01 -0.04 2.99 2.83 1dzdA16 LYS 115 H -0.23 0.30 -0.38 -0.55 8.42 7.55 1dzdA16 LYS 115 HA -0.19 0.08 0.39 -0.75 4.32 3.84 1dzdA16 LYS 115 HB2 -0.23 -0.14 -0.10 -0.04 1.87 1.36 1dzdA16 LYS 115 HB3 -0.57 0.00 -0.02 -0.04 1.79 1.15 1dzdA16 LYS 115 HG2 -0.32 0.05 -0.22 -0.04 1.46 0.92 1dzdA16 LYS 115 HG3 -0.20 -0.00 -0.00 -0.04 1.46 1.22 1dzdA16 LYS 115 HD2 -0.18 -0.02 -0.01 -0.04 1.69 1.44 1dzdA16 LYS 115 HD3 -0.91 0.01 -0.09 -0.04 1.68 0.65 1dzdA16 LYS 115 HE2 0.02 -0.05 -0.05 -0.04 2.99 2.86 1dzdA16 LYS 115 HE3 -0.19 0.03 -0.17 -0.04 2.99 2.62 1dzdA16 HIS 116 H -0.34 0.11 -0.21 -0.55 8.41 7.43 1dzdA16 HIS 116 HA -0.32 0.03 0.21 -0.75 4.63 3.79 1dzdA16 HIS 116 HB2 0.04 0.14 0.09 -0.04 3.26 3.50 1dzdA16 HIS 116 HB3 -0.40 -0.06 0.09 -0.04 3.20 2.79 1dzdA16 HIS 116 HD2 0.16 0.09 -0.04 -0.04 6.97 7.13 1dzdA16 HIS 116 HE1 0.14 -0.11 -0.28 -0.04 7.75 7.46 1dzdA16 ALA 117 H -0.13 0.41 -0.98 -0.55 8.40 7.16 1dzdA16 ALA 117 HA -0.09 0.02 0.21 -0.75 4.34 3.73 1dzdA16 ALA 117 HB3 -0.08 0.03 0.10 -0.04 1.41 1.42 1dzdA16 GLU 118 H -0.14 0.26 -0.17 -0.55 8.60 8.00 1dzdA16 GLU 118 HA -0.09 0.10 0.21 -0.75 4.29 3.76 1dzdA16 GLU 118 HB2 -0.10 0.01 0.09 -0.04 2.09 2.05 1dzdA16 GLU 118 HB3 -0.09 -0.00 0.07 -0.04 1.99 1.92 1dzdA16 GLU 118 HG2 -0.15 0.14 0.08 -0.04 2.34 2.37 1dzdA16 GLU 118 HG3 -0.19 -0.01 -0.18 -0.04 2.34 1.91 1dzdA16 LYS 119 H -0.29 0.35 -0.49 -0.55 8.42 7.44 1dzdA16 LYS 119 HA -0.21 0.15 0.55 -0.75 4.32 4.07 1dzdA16 LYS 119 HB2 -1.22 -0.04 0.03 -0.04 1.87 0.60 1dzdA16 LYS 119 HB3 -1.66 -0.03 0.07 -0.04 1.79 0.13 1dzdA16 LYS 119 HG2 -0.34 0.01 0.05 -0.04 1.46 1.13 1dzdA16 LYS 119 HG3 -0.34 0.14 -0.08 -0.04 1.46 1.15 1dzdA16 LYS 119 HD2 -1.70 -0.03 -0.05 -0.04 1.69 -0.13 1dzdA16 LYS 119 HD3 -0.39 0.03 -0.04 -0.04 1.68 1.24 1dzdA16 LYS 119 HE2 -0.28 0.04 -0.20 -0.04 2.99 2.51 1dzdA16 LYS 119 HE3 -0.49 -0.05 -0.17 -0.04 2.99 2.24 1dzdA16 ASN 120 H -0.12 0.35 -0.06 -0.55 8.53 8.16 1dzdA16 ASN 120 HA -0.04 0.03 0.20 -0.75 4.76 4.19 1dzdA16 ASN 120 HB2 0.18 0.18 -0.01 -0.04 2.88 3.20 1dzdA16 ASN 120 HB3 0.22 -0.09 0.17 -0.04 2.79 3.05 1dzdA16 ASN 120 HD21 0.04 -0.03 0.00 -0.04 7.03 7.00 1dzdA16 ASN 120 HD22 0.02 -0.04 0.05 -0.04 7.74 7.72 1dzdA16 TRP 121 H 0.03 0.15 -0.37 -0.55 7.97 7.24 1dzdA16 TRP 121 HA 0.20 0.16 -0.04 -0.75 4.62 4.19 1dzdA16 TRP 121 HB2 0.07 -0.14 0.07 -0.04 3.23 3.19 1dzdA16 TRP 121 HB3 0.09 0.04 -0.07 -0.04 3.23 3.25 1dzdA16 TRP 121 HD1 0.10 0.15 -0.23 -0.04 7.22 7.20 1dzdA16 TRP 121 HE1 0.02 0.04 -0.09 -0.04 10.20 10.13 1dzdA16 TRP 121 HE3 -0.74 -0.04 -0.11 -0.04 7.59 6.66 1dzdA16 TRP 121 HZ2 -0.02 0.06 -0.04 -0.04 7.44 7.40 1dzdA16 TRP 121 HZ3 -0.57 -0.07 -0.23 -0.04 7.13 6.22 1dzdA16 TRP 121 HH2 -0.08 0.22 -0.32 -0.04 7.19 6.97 1dzdA16 PHE 122 H 0.71 0.44 0.24 -0.55 8.34 9.18 1dzdA16 PHE 122 HA 0.28 0.35 1.00 -0.75 4.62 5.50 1dzdA16 PHE 122 HB2 0.10 -0.03 -0.11 -0.04 3.15 3.07 1dzdA16 PHE 122 HB3 0.10 0.06 0.04 -0.04 3.06 3.22 1dzdA16 PHE 122 HD2 0.02 0.05 0.07 -0.04 7.28 7.37 1dzdA16 PHE 122 HE2 -0.33 0.01 -0.01 -0.04 7.38 7.02 1dzdA16 PHE 122 HZ -0.06 0.01 0.01 -0.04 7.32 7.25 1dzdA16 VAL 123 H 0.51 0.33 0.20 -0.55 8.24 8.73 1dzdA16 VAL 123 HA 0.26 -0.04 0.54 -0.75 4.13 4.14 1dzdA16 VAL 123 HB -0.02 -0.00 0.03 -0.04 2.12 2.09 1dzdA16 VAL 123 HG13 0.31 0.06 0.02 -0.04 0.97 1.33 1dzdA16 VAL 123 HG23 -0.41 -0.00 -0.18 -0.04 0.95 0.33 1dzdA16 GLY 124 H 0.17 0.17 0.09 -0.55 8.43 8.31 1dzdA16 GLY 124 HA2 0.47 0.32 0.30 -0.51 4.01 4.59 1dzdA16 GLY 124 HA3 0.17 -0.03 0.05 -0.51 4.01 3.69 1dzdA16 LEU 125 H 0.25 0.68 0.09 -0.55 8.37 8.85 1dzdA16 LEU 125 HA 0.15 0.04 0.84 -0.75 4.35 4.63 1dzdA16 LEU 125 HB2 0.35 0.16 0.05 -0.04 1.64 2.15 1dzdA16 LEU 125 HB3 0.30 -0.09 -0.02 -0.04 1.64 1.79 1dzdA16 LEU 125 HG 0.24 -0.04 -0.08 -0.04 1.64 1.71 1dzdA16 LEU 125 HD13 0.12 0.05 -0.20 -0.04 0.93 0.86 1dzdA16 LEU 125 HD23 0.27 -0.03 -0.38 -0.04 0.89 0.72 1dzdA16 LYS 126 H 0.04 0.31 0.06 -0.55 8.42 8.27 1dzdA16 LYS 126 HA 0.03 -0.00 0.46 -0.75 4.32 4.05 1dzdA16 LYS 126 HB2 -0.01 0.38 -0.40 -0.04 1.87 1.80 1dzdA16 LYS 126 HB3 -0.05 -0.17 -0.28 -0.04 1.79 1.25 1dzdA16 LYS 126 HG2 -0.00 -0.12 -0.13 -0.04 1.46 1.16 1dzdA16 LYS 126 HG3 -0.02 0.10 -0.06 -0.04 1.46 1.43 1dzdA16 LYS 126 HD2 -0.02 0.03 -0.08 -0.04 1.69 1.57 1dzdA16 LYS 126 HD3 -0.04 0.12 -0.10 -0.04 1.68 1.62 1dzdA16 LYS 126 HE2 -0.07 -0.18 -0.14 -0.04 2.99 2.56 1dzdA16 LYS 126 HE3 -0.03 -0.04 -0.27 -0.04 2.99 2.61 1dzdA16 LYS 127 H 0.04 0.14 0.09 -0.55 8.42 8.13 1dzdA16 LYS 127 HA 0.19 0.08 -0.11 -0.75 4.32 3.72 1dzdA16 LYS 127 HB2 0.04 -0.00 0.16 -0.04 1.87 2.03 1dzdA16 LYS 127 HB3 0.05 0.05 0.22 -0.04 1.79 2.07 1dzdA16 LYS 127 HG2 0.04 0.06 0.08 -0.04 1.46 1.60 1dzdA16 LYS 127 HG3 0.02 0.01 0.06 -0.04 1.46 1.51 1dzdA16 LYS 127 HD2 0.03 0.09 0.02 -0.04 1.69 1.78 1dzdA16 LYS 127 HD3 0.05 -0.15 -0.04 -0.04 1.68 1.50 1dzdA16 LYS 127 HE2 -0.01 0.05 0.01 -0.04 2.99 3.00 1dzdA16 LYS 127 HE3 -0.01 0.04 -0.09 -0.04 2.99 2.89 1dzdA16 ASN 128 H 0.04 0.47 0.15 -0.55 8.53 8.65 1dzdA16 ASN 128 HA 0.08 0.21 0.86 -0.75 4.76 5.15 1dzdA16 ASN 128 HB2 -0.02 -0.14 0.02 -0.04 2.88 2.70 1dzdA16 ASN 128 HB3 0.01 0.04 -0.04 -0.04 2.79 2.76 1dzdA16 ASN 128 HD21 0.02 -0.02 -0.07 -0.04 7.03 6.91 1dzdA16 ASN 128 HD22 0.04 0.15 0.09 -0.04 7.74 7.97 1dzdA16 GLY 129 H -0.12 0.02 0.07 -0.55 8.43 7.85 1dzdA16 GLY 129 HA2 -0.30 0.16 0.10 -0.51 4.01 3.46 1dzdA16 GLY 129 HA3 -0.03 0.03 0.35 -0.51 4.01 3.85 1dzdA16 SER 130 H -0.36 0.32 0.15 -0.55 8.46 8.03 1dzdA16 SER 130 HA -0.10 0.13 0.58 -0.75 4.49 4.35 1dzdA16 SER 130 HB2 -0.06 0.12 -0.14 -0.04 3.95 3.83 1dzdA16 SER 130 HB3 -0.07 0.06 -0.02 -0.04 3.93 3.86 1dzdA16 CYS 131 H -0.03 0.19 0.33 -0.55 8.50 8.44 1dzdA16 CYS 131 HA 0.02 0.09 1.09 -0.75 4.58 5.03 1dzdA16 CYS 131 HB2 0.02 0.33 0.23 -0.04 2.97 3.51 1dzdA16 CYS 131 HB3 0.02 0.14 0.15 -0.04 2.97 3.24 1dzdA16 LYS 132 H -0.02 -0.01 0.19 -0.55 8.42 8.04 1dzdA16 LYS 132 HA -0.02 -0.03 -0.05 -0.75 4.32 3.47 1dzdA16 LYS 132 HB2 -0.03 -0.21 0.14 -0.04 1.87 1.73 1dzdA16 LYS 132 HB3 -0.00 0.16 0.29 -0.04 1.79 2.20 1dzdA16 LYS 132 HG2 -0.05 0.08 -0.06 -0.04 1.46 1.40 1dzdA16 LYS 132 HG3 -0.03 0.03 0.01 -0.04 1.46 1.43 1dzdA16 LYS 132 HD2 -0.02 0.05 0.04 -0.04 1.69 1.72 1dzdA16 LYS 132 HD3 -0.02 -0.12 0.17 -0.04 1.68 1.66 1dzdA16 LYS 132 HE2 -0.03 -0.02 -0.00 -0.04 2.99 2.90 1dzdA16 LYS 132 HE3 -0.04 -0.02 0.06 -0.04 2.99 2.95 1dzdA16 ARG 133 H -0.10 0.14 0.03 -0.55 8.46 7.98 1dzdA16 ARG 133 HA -0.14 0.08 0.13 -0.75 4.34 3.65 1dzdA16 ARG 133 HB2 -0.10 -0.02 0.03 -0.04 1.90 1.76 1dzdA16 ARG 133 HB3 -0.06 0.13 0.13 -0.04 1.80 1.96 1dzdA16 ARG 133 HG2 -0.13 -0.05 0.08 -0.04 1.67 1.54 1dzdA16 ARG 133 HG3 -0.04 -0.04 -0.07 -0.04 1.67 1.48 1dzdA16 ARG 133 HD2 0.02 -0.09 -0.24 -0.04 3.22 2.88 1dzdA16 ARG 133 HD3 -0.02 0.23 -0.16 -0.04 3.22 3.24 1dzdA16 GLY 134 H -0.26 0.11 0.20 -0.55 8.43 7.93 1dzdA16 GLY 134 HA2 -0.91 0.07 0.43 -0.51 4.01 3.09 1dzdA16 GLY 134 HA3 -1.58 0.08 0.83 -0.51 4.01 2.82 1dzdA16 PRO 135 HA 0.15 0.16 0.19 -0.51 4.44 4.43 1dzdA16 PRO 135 HB2 0.17 0.03 0.18 -0.04 2.28 2.62 1dzdA16 PRO 135 HB3 0.59 0.02 0.08 -0.04 2.02 2.67 1dzdA16 PRO 135 HG2 -0.06 0.02 0.01 -0.04 2.03 1.96 1dzdA16 PRO 135 HG3 0.07 0.05 0.07 -0.04 2.03 2.19 1dzdA16 PRO 135 HD2 -0.46 0.48 0.21 -0.04 3.68 3.86 1dzdA16 PRO 135 HD3 -1.12 0.04 0.24 -0.04 3.65 2.78 1dzdA16 ARG 136 H -0.13 0.19 -0.58 -0.55 8.46 7.39 1dzdA16 ARG 136 HA 0.02 0.14 0.65 -0.75 4.34 4.39 1dzdA16 ARG 136 HB2 -0.05 0.04 -0.16 -0.04 1.90 1.69 1dzdA16 ARG 136 HB3 -0.06 -0.06 -0.06 -0.04 1.80 1.58 1dzdA16 ARG 136 HG2 0.01 -0.03 -0.14 -0.04 1.67 1.48 1dzdA16 ARG 136 HG3 0.01 0.02 0.01 -0.04 1.67 1.67 1dzdA16 ARG 136 HD2 -0.02 0.03 -0.04 -0.04 3.22 3.14 1dzdA16 ARG 136 HD3 -0.02 -0.02 -0.07 -0.04 3.22 3.07 1dzdA16 THR 137 H -0.01 0.33 0.16 -0.55 8.28 8.21 1dzdA16 THR 137 HA 0.06 0.00 0.48 -0.75 4.39 4.17 1dzdA16 THR 137 HB 0.10 0.10 -0.15 -0.04 4.32 4.33 1dzdA16 THR 137 HG23 0.02 -0.05 -0.16 -0.04 1.22 0.98 1dzdA16 HIS 138 H 0.13 0.24 0.29 -0.55 8.41 8.52 1dzdA16 HIS 138 HA -0.20 0.15 0.59 -0.75 4.63 4.42 1dzdA16 HIS 138 HB2 0.21 0.00 0.10 -0.04 3.26 3.53 1dzdA16 HIS 138 HB3 0.19 0.06 -0.21 -0.04 3.20 3.19 1dzdA16 HIS 138 HD2 0.02 0.14 0.06 -0.04 6.97 7.14 1dzdA16 HIS 138 HE1 0.04 -0.02 -0.03 -0.04 7.75 7.70 1dzdA16 TYR 139 H -0.60 0.18 0.08 -0.55 8.29 7.40 1dzdA16 TYR 139 HA -0.49 -0.00 0.61 -0.75 4.56 3.92 1dzdA16 TYR 139 HB2 -0.01 -0.00 0.17 -0.04 3.06 3.18 1dzdA16 TYR 139 HB3 -0.10 0.03 0.07 -0.04 2.98 2.94 1dzdA16 TYR 139 HD2 0.03 -0.03 0.01 -0.04 7.15 7.13 1dzdA16 TYR 139 HE2 0.07 0.03 -0.04 -0.04 6.85 6.86 1dzdA16 GLY 140 H -0.17 0.18 0.12 -0.55 8.43 8.02 1dzdA16 GLY 140 HA2 -0.12 0.01 0.26 -0.51 4.01 3.64 1dzdA16 GLY 140 HA3 -0.24 0.14 0.62 -0.51 4.01 4.02 1dzdA16 GLN 141 H -0.27 0.48 0.14 -0.55 8.47 8.29 1dzdA16 GLN 141 HA -0.09 0.07 0.62 -0.75 4.36 4.21 1dzdA16 GLN 141 HB2 -0.12 0.06 0.15 -0.04 2.15 2.20 1dzdA16 GLN 141 HB3 -0.07 -0.19 -0.04 -0.04 2.02 1.68 1dzdA16 GLN 141 HG2 0.00 -0.00 -0.02 -0.04 2.40 2.34 1dzdA16 GLN 141 HG3 -0.02 0.01 0.05 -0.04 2.39 2.38 1dzdA16 GLN 141 HE21 0.08 0.04 -0.02 -0.04 6.97 7.03 1dzdA16 GLN 141 HE22 0.02 -0.03 -0.03 -0.04 7.69 7.61 1dzdA16 LYS 142 H -0.09 0.22 0.26 -0.55 8.42 8.26 1dzdA16 LYS 142 HA -0.15 0.07 0.33 -0.75 4.32 3.81 1dzdA16 LYS 142 HB2 -0.07 -0.10 0.21 -0.04 1.87 1.87 1dzdA16 LYS 142 HB3 -0.09 0.49 0.26 -0.04 1.79 2.40 1dzdA16 LYS 142 HG2 -0.11 0.00 0.10 -0.04 1.46 1.41 1dzdA16 LYS 142 HG3 -0.08 -0.00 0.21 -0.04 1.46 1.55 1dzdA16 LYS 142 HD2 -0.08 0.08 0.10 -0.04 1.69 1.74 1dzdA16 LYS 142 HD3 -0.07 -0.01 0.07 -0.04 1.68 1.62 1dzdA16 LYS 142 HE2 -0.05 -0.02 0.06 -0.04 2.99 2.94 1dzdA16 LYS 142 HE3 -0.05 -0.06 0.09 -0.04 2.99 2.92 1dzdA16 ALA 143 H -0.08 0.01 -0.41 -0.55 8.40 7.37 1dzdA16 ALA 143 HA -0.03 0.04 0.18 -0.75 4.34 3.77 1dzdA16 ALA 143 HB3 0.00 -0.02 -0.03 -0.04 1.41 1.32 1dzdA16 ILE 144 H -0.22 0.52 -0.37 -0.55 8.25 7.63 1dzdA16 ILE 144 HA -0.21 0.25 0.57 -0.75 4.18 4.03 1dzdA16 ILE 144 HB -0.21 -0.06 0.09 -0.04 1.89 1.67 1dzdA16 ILE 144 HG12 -0.34 0.30 0.02 -0.04 1.49 1.42 1dzdA16 ILE 144 HG13 -0.34 0.00 -0.21 -0.04 1.21 0.63 1dzdA16 ILE 144 HG23 -0.11 0.03 -0.29 -0.04 0.93 0.51 1dzdA16 ILE 144 HD13 -1.07 -0.07 -0.21 -0.04 0.88 -0.52 1dzdA16 LEU 145 H -0.50 0.43 -0.34 -0.55 8.37 7.42 1dzdA16 LEU 145 HA -0.35 0.13 0.41 -0.75 4.35 3.78 1dzdA16 LEU 145 HB2 -0.21 0.14 0.18 -0.04 1.64 1.70 1dzdA16 LEU 145 HB3 -0.02 -0.04 0.06 -0.04 1.64 1.60 1dzdA16 LEU 145 HG -0.09 0.03 -0.16 -0.04 1.64 1.38 1dzdA16 LEU 145 HD13 -0.17 -0.05 -0.18 -0.04 0.93 0.49 1dzdA16 LEU 145 HD23 -0.27 -0.00 -0.02 -0.04 0.89 0.56 1dzdA16 PHE 146 H -0.63 0.48 0.02 -0.55 8.34 7.66 1dzdA16 PHE 146 HA -0.14 0.20 0.91 -0.75 4.62 4.83 1dzdA16 PHE 146 HB2 -0.19 -0.03 -0.18 -0.04 3.15 2.71 1dzdA16 PHE 146 HB3 -0.15 0.10 -0.35 -0.04 3.06 2.62 1dzdA16 PHE 146 HD2 -0.17 0.14 -0.24 -0.04 7.28 6.97 1dzdA16 PHE 146 HE2 -0.02 -0.04 -0.22 -0.04 7.38 7.06 1dzdA16 PHE 146 HZ -0.00 -0.11 -0.67 -0.04 7.32 6.50 1dzdA16 LEU 147 H -0.32 0.65 0.10 -0.55 8.37 8.25 1dzdA16 LEU 147 HA -0.29 0.42 0.98 -0.75 4.35 4.71 1dzdA16 LEU 147 HB2 -1.42 -0.03 0.22 -0.04 1.64 0.37 1dzdA16 LEU 147 HB3 -0.51 -0.01 0.14 -0.04 1.64 1.21 1dzdA16 LEU 147 HG -0.64 0.11 -0.37 -0.04 1.64 0.69 1dzdA16 LEU 147 HD13 -0.28 -0.02 -0.12 -0.04 0.93 0.47 1dzdA16 LEU 147 HD23 -0.33 -0.03 -0.05 -0.04 0.89 0.44 1dzdA16 PRO 148 HA -0.01 0.15 0.23 -0.51 4.44 4.30 1dzdA16 PRO 148 HB2 0.05 -0.16 0.16 -0.04 2.28 2.29 1dzdA16 PRO 148 HB3 0.02 0.25 0.11 -0.04 2.02 2.36 1dzdA16 PRO 148 HG2 0.12 -0.01 -0.18 -0.04 2.03 1.92 1dzdA16 PRO 148 HG3 0.13 0.00 -0.13 -0.04 2.03 1.99 1dzdA16 PRO 148 HD2 -0.04 0.15 -0.06 -0.04 3.68 3.69 1dzdA16 PRO 148 HD3 0.02 0.04 -0.75 -0.04 3.65 2.91 1dzdA16 LEU 149 H 0.06 0.15 0.04 -0.55 8.37 8.08 1dzdA16 LEU 149 HA 0.05 0.21 0.76 -0.75 4.35 4.61 1dzdA16 LEU 149 HB2 0.05 -0.11 0.15 -0.04 1.64 1.68 1dzdA16 LEU 149 HB3 0.04 0.08 -0.04 -0.04 1.64 1.68 1dzdA16 LEU 149 HG 0.03 0.07 -0.23 -0.04 1.64 1.48 1dzdA16 LEU 149 HD13 0.04 -0.03 0.05 -0.04 0.93 0.95 1dzdA16 LEU 149 HD23 0.03 0.01 -0.03 -0.04 0.89 0.86 1dzdA16 PRO 150 HA 0.11 0.11 0.67 -0.51 4.44 4.82 1dzdA16 PRO 150 HB2 0.02 -0.13 -0.05 -0.04 2.28 2.07 1dzdA16 PRO 150 HB3 0.02 0.09 -0.01 -0.04 2.02 2.08 1dzdA16 PRO 150 HG2 0.06 -0.10 0.03 -0.04 2.03 1.98 1dzdA16 PRO 150 HG3 -0.01 0.08 -0.08 -0.04 2.03 1.98 1dzdA16 PRO 150 HD2 0.09 0.18 0.24 -0.04 3.68 4.14 1dzdA16 PRO 150 HD3 0.05 0.26 -0.17 -0.04 3.65 3.75 1dzdA16 VAL 151 H 0.07 0.17 0.07 -0.55 8.24 7.99 1dzdA16 VAL 151 HA 0.04 0.09 0.33 -0.75 4.13 3.84 1dzdA16 VAL 151 HB 0.04 0.02 0.15 -0.04 2.12 2.29 1dzdA16 VAL 151 HG13 0.04 0.01 0.06 -0.04 0.97 1.04 1dzdA16 VAL 151 HG23 0.02 0.04 0.03 -0.04 0.95 1.00 1dzdA16 SER 152 H 0.03 0.03 -0.37 -0.55 8.46 7.60 1dzdA16 SER 152 HA 0.02 0.05 0.15 -0.75 4.49 3.95 1dzdA16 SER 152 HB2 0.00 0.03 -0.03 -0.04 3.95 3.91 1dzdA16 SER 152 HB3 -0.00 0.04 0.00 -0.04 3.93 3.93 1dzdA16 SER 153 H 0.04 0.31 -0.23 -0.55 8.46 8.04 1dzdA16 SER 153 HA 0.04 0.12 0.60 -0.75 4.49 4.49 1dzdA16 SER 153 HB2 0.05 -0.00 0.17 -0.04 3.95 4.12 1dzdA16 SER 153 HB3 0.10 -0.07 0.06 -0.04 3.93 3.97 1dzdA16 ASP 154 H 0.03 0.46 -0.43 -0.55 8.40 7.92 1dzdA16 ASP 154 HA 0.03 0.16 0.58 -0.75 4.63 4.64 1dzdA16 ASP 154 HB2 0.03 0.10 0.07 -0.04 2.71 2.86 1dzdA16 ASP 154 HB3 0.03 -0.05 0.02 -0.04 2.70 2.67