============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 20 1.000 -9.537 -11.771 -3.541 -99.200 -91.000 TYR 33 0.840 -0.192 6.918 7.751 -99.200 -91.000 PHE 83 1.000 -4.085 -2.850 11.677 -99.200 -91.000 TRP 87 1.040 -6.556 5.234 5.580 -99.200 -91.000 TRP6 87 1.020 -8.773 4.360 5.342 -99.200 -91.000 PHE 100 1.000 -18.059 0.327 1.136 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uwdA16 MET 2 H -0.00 -0.04 0.10 -0.55 8.47 7.98 1uwdA16 MET 2 HA -0.00 -0.04 0.23 -0.75 4.52 3.96 1uwdA16 MET 2 HB2 -0.00 -0.11 0.08 -0.04 2.15 2.08 1uwdA16 MET 2 HB3 -0.00 0.20 -0.00 -0.04 2.03 2.18 1uwdA16 MET 2 HG2 -0.00 -0.07 0.03 -0.04 2.63 2.55 1uwdA16 MET 2 HG3 -0.00 -0.03 0.01 -0.04 2.56 2.50 1uwdA16 MET 2 HE3 -0.00 -0.05 -0.08 -0.04 2.10 1.93 1uwdA16 SER 3 H -0.00 -0.04 0.09 -0.55 8.46 7.96 1uwdA16 SER 3 HA -0.00 -0.05 0.37 -0.75 4.49 4.05 1uwdA16 SER 3 HB2 -0.00 0.03 -0.10 -0.04 3.95 3.84 1uwdA16 SER 3 HB3 -0.00 0.22 0.16 -0.04 3.93 4.27 1uwdA16 LYS 4 H -0.00 0.14 0.20 -0.55 8.42 8.21 1uwdA16 LYS 4 HA -0.00 0.29 0.75 -0.75 4.32 4.60 1uwdA16 LYS 4 HB2 -0.00 -0.02 0.16 -0.04 1.87 1.97 1uwdA16 LYS 4 HB3 -0.00 -0.01 0.07 -0.04 1.79 1.81 1uwdA16 LYS 4 HG2 -0.00 -0.05 0.02 -0.04 1.46 1.39 1uwdA16 LYS 4 HG3 -0.00 0.04 -0.31 -0.04 1.46 1.15 1uwdA16 LYS 4 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.61 1uwdA16 LYS 4 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 1uwdA16 LYS 4 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.93 1uwdA16 LYS 4 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 1uwdA16 LYS 5 H -0.00 0.11 0.11 -0.55 8.42 8.09 1uwdA16 LYS 5 HA -0.00 0.01 0.37 -0.75 4.32 3.95 1uwdA16 LYS 5 HB2 0.00 0.01 0.17 -0.04 1.87 2.01 1uwdA16 LYS 5 HB3 -0.00 -0.03 -0.06 -0.04 1.79 1.65 1uwdA16 LYS 5 HG2 -0.00 0.09 -0.06 -0.04 1.46 1.45 1uwdA16 LYS 5 HG3 0.00 0.10 -0.14 -0.04 1.46 1.38 1uwdA16 LYS 5 HD2 0.00 -0.03 0.02 -0.04 1.69 1.65 1uwdA16 LYS 5 HD3 0.00 -0.01 0.00 -0.04 1.68 1.63 1uwdA16 LYS 5 HE2 0.00 -0.02 -0.08 -0.04 2.99 2.85 1uwdA16 LYS 5 HE3 0.00 0.02 -0.06 -0.04 2.99 2.91 1uwdA16 VAL 6 H -0.00 0.12 0.11 -0.55 8.24 7.92 1uwdA16 VAL 6 HA -0.00 0.24 0.80 -0.75 4.13 4.42 1uwdA16 VAL 6 HB -0.00 -0.03 -0.10 -0.04 2.12 1.95 1uwdA16 VAL 6 HG13 -0.00 0.01 -0.05 -0.04 0.97 0.88 1uwdA16 VAL 6 HG23 -0.00 0.07 -0.42 -0.04 0.95 0.56 1uwdA16 THR 7 H -0.00 0.23 0.18 -0.55 8.28 8.14 1uwdA16 THR 7 HA 0.00 0.20 0.60 -0.75 4.39 4.44 1uwdA16 THR 7 HB 0.00 -0.02 0.14 -0.04 4.32 4.40 1uwdA16 THR 7 HG23 0.00 0.07 -0.23 -0.04 1.22 1.03 1uwdA16 LYS 8 H 0.00 0.27 0.11 -0.55 8.42 8.25 1uwdA16 LYS 8 HA 0.00 0.09 0.32 -0.75 4.32 3.98 1uwdA16 LYS 8 HB2 0.00 0.08 0.02 -0.04 1.87 1.93 1uwdA16 LYS 8 HB3 0.01 0.12 0.02 -0.04 1.79 1.89 1uwdA16 LYS 8 HG2 0.00 0.02 0.12 -0.04 1.46 1.56 1uwdA16 LYS 8 HG3 0.00 -0.13 0.04 -0.04 1.46 1.33 1uwdA16 LYS 8 HD2 0.01 0.00 0.02 -0.04 1.69 1.68 1uwdA16 LYS 8 HD3 0.01 0.02 -0.04 -0.04 1.68 1.63 1uwdA16 LYS 8 HE2 0.01 0.00 0.07 -0.04 2.99 3.03 1uwdA16 LYS 8 HE3 0.01 0.24 0.17 -0.04 2.99 3.37 1uwdA16 GLU 9 H 0.00 0.07 -0.29 -0.55 8.60 7.84 1uwdA16 GLU 9 HA -0.00 0.15 0.36 -0.75 4.29 4.04 1uwdA16 GLU 9 HB2 0.00 -0.02 0.07 -0.04 2.09 2.10 1uwdA16 GLU 9 HB3 -0.00 0.06 -0.01 -0.04 1.99 2.00 1uwdA16 GLU 9 HG2 -0.00 0.05 -0.02 -0.04 2.34 2.32 1uwdA16 GLU 9 HG3 -0.00 0.01 0.06 -0.04 2.34 2.37 1uwdA16 ASP 10 H -0.00 0.09 -0.23 -0.55 8.40 7.71 1uwdA16 ASP 10 HA -0.00 0.12 0.46 -0.75 4.63 4.45 1uwdA16 ASP 10 HB2 -0.00 -0.15 0.18 -0.04 2.71 2.69 1uwdA16 ASP 10 HB3 -0.00 0.06 -0.04 -0.04 2.70 2.67 1uwdA16 VAL 11 H -0.00 0.41 -0.15 -0.55 8.24 7.94 1uwdA16 VAL 11 HA -0.01 0.06 0.20 -0.75 4.13 3.63 1uwdA16 VAL 11 HB -0.00 0.05 0.07 -0.04 2.12 2.20 1uwdA16 VAL 11 HG13 -0.01 0.00 -0.16 -0.04 0.97 0.76 1uwdA16 VAL 11 HG23 -0.00 0.01 -0.09 -0.04 0.95 0.82 1uwdA16 LEU 12 H -0.01 0.26 -0.52 -0.55 8.37 7.57 1uwdA16 LEU 12 HA -0.01 0.03 0.47 -0.75 4.35 4.08 1uwdA16 LEU 12 HB2 -0.00 0.09 0.18 -0.04 1.64 1.86 1uwdA16 LEU 12 HB3 -0.01 -0.02 -0.00 -0.04 1.64 1.57 1uwdA16 LEU 12 HG -0.00 0.02 -0.01 -0.04 1.64 1.60 1uwdA16 LEU 12 HD13 0.00 -0.02 -0.06 -0.04 0.93 0.82 1uwdA16 LEU 12 HD23 -0.01 0.00 -0.03 -0.04 0.89 0.82 1uwdA16 ASN 13 H -0.01 0.45 -0.08 -0.55 8.53 8.35 1uwdA16 ASN 13 HA -0.01 0.00 0.35 -0.75 4.76 4.35 1uwdA16 ASN 13 HB2 -0.01 0.13 0.27 -0.04 2.88 3.23 1uwdA16 ASN 13 HB3 -0.01 -0.00 0.05 -0.04 2.79 2.78 1uwdA16 ASN 13 HD21 -0.00 0.34 0.07 -0.04 7.03 7.39 1uwdA16 ASN 13 HD22 -0.00 -0.06 0.01 -0.04 7.74 7.64 1uwdA16 ALA 14 H -0.01 0.46 -0.44 -0.55 8.40 7.86 1uwdA16 ALA 14 HA -0.01 0.11 0.47 -0.75 4.34 4.16 1uwdA16 ALA 14 HB3 -0.01 -0.00 -0.07 -0.04 1.41 1.29 1uwdA16 LEU 15 H -0.02 0.42 -0.26 -0.55 8.37 7.97 1uwdA16 LEU 15 HA -0.02 0.13 0.84 -0.75 4.35 4.54 1uwdA16 LEU 15 HB2 -0.03 0.22 0.19 -0.04 1.64 1.98 1uwdA16 LEU 15 HB3 -0.04 -0.22 0.12 -0.04 1.64 1.46 1uwdA16 LEU 15 HG -0.02 0.17 -0.01 -0.04 1.64 1.74 1uwdA16 LEU 15 HD13 -0.03 -0.02 -0.06 -0.04 0.93 0.77 1uwdA16 LEU 15 HD23 -0.03 -0.01 0.10 -0.04 0.89 0.91 1uwdA16 LYS 16 H -0.02 0.35 -0.25 -0.55 8.42 7.94 1uwdA16 LYS 16 HA -0.03 -0.12 0.31 -0.75 4.32 3.73 1uwdA16 LYS 16 HB2 -0.02 0.30 0.12 -0.04 1.87 2.23 1uwdA16 LYS 16 HB3 -0.02 -0.02 0.19 -0.04 1.79 1.90 1uwdA16 LYS 16 HG2 -0.02 -0.12 0.00 -0.04 1.46 1.28 1uwdA16 LYS 16 HG3 -0.02 0.16 0.04 -0.04 1.46 1.60 1uwdA16 LYS 16 HD2 -0.01 0.04 0.04 -0.04 1.69 1.73 1uwdA16 LYS 16 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.64 1uwdA16 LYS 16 HE2 -0.01 -0.03 -0.08 -0.04 2.99 2.83 1uwdA16 LYS 16 HE3 -0.01 -0.01 -0.08 -0.04 2.99 2.85 1uwdA16 ASN 17 H -0.03 0.19 -0.68 -0.55 8.53 7.46 1uwdA16 ASN 17 HA -0.03 0.13 0.54 -0.75 4.76 4.64 1uwdA16 ASN 17 HB2 -0.02 -0.01 0.08 -0.04 2.88 2.89 1uwdA16 ASN 17 HB3 -0.02 0.08 -0.21 -0.04 2.79 2.59 1uwdA16 ASN 17 HD21 -0.02 -0.09 -0.38 -0.04 7.03 6.50 1uwdA16 ASN 17 HD22 -0.01 0.39 -0.10 -0.04 7.74 7.97 1uwdA16 VAL 18 H -0.03 0.29 0.10 -0.55 8.24 8.05 1uwdA16 VAL 18 HA -0.03 0.18 0.59 -0.75 4.13 4.12 1uwdA16 VAL 18 HB -0.04 -0.07 0.29 -0.04 2.12 2.26 1uwdA16 VAL 18 HG13 -0.02 0.01 -0.17 -0.04 0.97 0.75 1uwdA16 VAL 18 HG23 -0.02 0.03 0.03 -0.04 0.95 0.95 1uwdA16 ILE 19 H -0.06 0.46 -0.00 -0.55 8.25 8.09 1uwdA16 ILE 19 HA -0.08 0.06 0.19 -0.75 4.18 3.59 1uwdA16 ILE 19 HB -0.20 0.02 -0.00 -0.04 1.89 1.67 1uwdA16 ILE 19 HG12 -0.08 0.12 -0.26 -0.04 1.49 1.23 1uwdA16 ILE 19 HG13 -0.11 0.06 -0.12 -0.04 1.21 1.00 1uwdA16 ILE 19 HG23 -0.20 -0.01 -0.51 -0.04 0.93 0.17 1uwdA16 ILE 19 HD13 -0.07 0.01 -0.30 -0.04 0.88 0.48 1uwdA16 ASP 20 H -0.07 0.59 0.23 -0.55 8.40 8.60 1uwdA16 ASP 20 HA 0.03 0.07 0.55 -0.75 4.63 4.53 1uwdA16 ASP 20 HB2 -0.05 0.11 0.16 -0.04 2.71 2.89 1uwdA16 ASP 20 HB3 -0.05 0.02 0.28 -0.04 2.70 2.91 1uwdA16 PHE 21 H 0.25 0.24 0.20 -0.55 8.34 8.48 1uwdA16 PHE 21 HA 0.00 0.13 0.33 -0.75 4.62 4.33 1uwdA16 PHE 21 HB2 -0.00 -0.07 0.10 -0.04 3.15 3.13 1uwdA16 PHE 21 HB3 0.01 0.06 0.00 -0.04 3.06 3.08 1uwdA16 PHE 21 HD2 -0.00 -0.00 0.04 -0.04 7.28 7.28 1uwdA16 PHE 21 HE2 -0.00 0.02 0.00 -0.04 7.38 7.36 1uwdA16 PHE 21 HZ -0.00 0.02 -0.00 -0.04 7.32 7.29 1uwdA16 GLU 22 H 0.10 -0.04 -0.45 -0.55 8.60 7.66 1uwdA16 GLU 22 HA 0.09 0.12 0.54 -0.75 4.29 4.29 1uwdA16 GLU 22 HB2 0.05 -0.11 0.09 -0.04 2.09 2.08 1uwdA16 GLU 22 HB3 0.03 0.00 0.01 -0.04 1.99 1.99 1uwdA16 GLU 22 HG2 0.06 0.04 0.10 -0.04 2.34 2.50 1uwdA16 GLU 22 HG3 0.04 -0.08 0.04 -0.04 2.34 2.31 1uwdA16 LEU 23 H 0.04 0.17 -0.14 -0.55 8.37 7.89 1uwdA16 LEU 23 HA 0.13 0.26 0.79 -0.75 4.35 4.78 1uwdA16 LEU 23 HB2 0.00 -0.11 -0.22 -0.04 1.64 1.27 1uwdA16 LEU 23 HB3 -0.03 -0.05 -0.04 -0.04 1.64 1.49 1uwdA16 LEU 23 HG 0.16 0.10 0.05 -0.04 1.64 1.91 1uwdA16 LEU 23 HD13 -0.24 -0.00 -0.06 -0.04 0.93 0.58 1uwdA16 LEU 23 HD23 -0.22 -0.00 -0.06 -0.04 0.89 0.56 1uwdA16 GLY 24 H -0.02 0.47 0.27 -0.55 8.43 8.60 1uwdA16 GLY 24 HA2 -0.02 0.16 0.36 -0.51 4.01 4.01 1uwdA16 GLY 24 HA3 -0.10 0.01 0.17 -0.51 4.01 3.59 1uwdA16 LEU 25 H -0.05 0.08 0.10 -0.55 8.37 7.95 1uwdA16 LEU 25 HA -0.05 0.20 0.73 -0.75 4.35 4.48 1uwdA16 LEU 25 HB2 -0.04 -0.01 -0.16 -0.04 1.64 1.39 1uwdA16 LEU 25 HB3 -0.04 0.01 -0.03 -0.04 1.64 1.54 1uwdA16 LEU 25 HG -0.02 -0.02 -0.06 -0.04 1.64 1.49 1uwdA16 LEU 25 HD13 -0.02 0.01 0.05 -0.04 0.93 0.94 1uwdA16 LEU 25 HD23 -0.00 0.07 -0.24 -0.04 0.89 0.69 1uwdA16 ASP 26 H -0.04 0.16 0.11 -0.55 8.40 8.08 1uwdA16 ASP 26 HA -0.06 0.37 0.44 -0.75 4.63 4.62 1uwdA16 ASP 26 HB2 -0.04 0.11 -0.01 -0.04 2.71 2.73 1uwdA16 ASP 26 HB3 -0.04 0.10 -0.12 -0.04 2.70 2.59 1uwdA16 VAL 27 H -0.07 0.40 0.23 -0.55 8.24 8.25 1uwdA16 VAL 27 HA -0.12 0.07 0.33 -0.75 4.13 3.66 1uwdA16 VAL 27 HB -0.12 -0.00 0.04 -0.04 2.12 1.99 1uwdA16 VAL 27 HG13 -0.10 0.05 0.12 -0.04 0.97 1.01 1uwdA16 VAL 27 HG23 -0.06 0.05 0.03 -0.04 0.95 0.92 1uwdA16 VAL 28 H -0.04 0.09 -0.24 -0.55 8.24 7.50 1uwdA16 VAL 28 HA -0.02 0.21 0.48 -0.75 4.13 4.04 1uwdA16 VAL 28 HB -0.02 -0.04 -0.03 -0.04 2.12 1.99 1uwdA16 VAL 28 HG13 -0.01 0.04 -0.04 -0.04 0.97 0.91 1uwdA16 VAL 28 HG23 -0.03 0.05 -0.03 -0.04 0.95 0.91 1uwdA16 SER 29 H -0.02 -0.04 -0.34 -0.55 8.46 7.51 1uwdA16 SER 29 HA -0.00 0.14 0.56 -0.75 4.49 4.44 1uwdA16 SER 29 HB2 -0.02 0.07 0.13 -0.04 3.95 4.09 1uwdA16 SER 29 HB3 -0.01 -0.00 0.02 -0.04 3.93 3.90 1uwdA16 LEU 30 H -0.02 0.38 -0.15 -0.55 8.37 8.02 1uwdA16 LEU 30 HA 0.08 -0.01 0.18 -0.75 4.35 3.85 1uwdA16 LEU 30 HB2 -0.10 -0.03 0.06 -0.04 1.64 1.52 1uwdA16 LEU 30 HB3 -0.11 0.02 -0.08 -0.04 1.64 1.43 1uwdA16 LEU 30 HG -0.02 -0.00 -0.05 -0.04 1.64 1.52 1uwdA16 LEU 30 HD13 -0.11 -0.00 -0.17 -0.04 0.93 0.62 1uwdA16 LEU 30 HD23 -0.22 -0.01 -0.02 -0.04 0.89 0.60 1uwdA16 GLY 31 H 0.04 0.08 -0.91 -0.55 8.43 7.10 1uwdA16 GLY 31 HA2 0.14 0.05 0.42 -0.51 4.01 4.10 1uwdA16 GLY 31 HA3 0.06 0.08 0.30 -0.51 4.01 3.94 1uwdA16 LEU 32 H -0.02 0.34 -0.11 -0.55 8.37 8.04 1uwdA16 LEU 32 HA -0.18 0.13 0.58 -0.75 4.35 4.12 1uwdA16 LEU 32 HB2 -0.18 -0.04 -0.00 -0.04 1.64 1.38 1uwdA16 LEU 32 HB3 -0.32 -0.12 0.21 -0.04 1.64 1.37 1uwdA16 LEU 32 HG -0.27 0.02 0.02 -0.04 1.64 1.37 1uwdA16 LEU 32 HD13 -0.32 -0.02 0.09 -0.04 0.93 0.64 1uwdA16 LEU 32 HD23 -1.10 0.03 -0.11 -0.04 0.89 -0.32 1uwdA16 VAL 33 H -0.24 -0.04 0.07 -0.55 8.24 7.48 1uwdA16 VAL 33 HA -0.12 -0.02 0.37 -0.75 4.13 3.62 1uwdA16 VAL 33 HB -0.05 0.26 -0.00 -0.04 2.12 2.28 1uwdA16 VAL 33 HG13 -0.01 0.01 -0.29 -0.04 0.97 0.63 1uwdA16 VAL 33 HG23 -0.07 -0.04 -0.23 -0.04 0.95 0.56 1uwdA16 TYR 34 H -0.03 0.60 0.23 -0.55 8.29 8.53 1uwdA16 TYR 34 HA 0.03 0.17 0.69 -0.75 4.56 4.69 1uwdA16 TYR 34 HB2 0.01 -0.06 0.29 -0.04 3.06 3.26 1uwdA16 TYR 34 HB3 0.02 -0.03 0.08 -0.04 2.98 3.01 1uwdA16 TYR 34 HD2 0.02 0.01 -0.07 -0.04 7.15 7.07 1uwdA16 TYR 34 HE2 0.05 0.04 -0.09 -0.04 6.85 6.81 1uwdA16 ASP 35 H 0.17 0.12 0.23 -0.55 8.40 8.37 1uwdA16 ASP 35 HA 0.06 0.19 0.42 -0.75 4.63 4.55 1uwdA16 ASP 35 HB2 0.08 0.01 0.03 -0.04 2.71 2.79 1uwdA16 ASP 35 HB3 0.05 -0.07 0.02 -0.04 2.70 2.67 1uwdA16 ILE 36 H 0.03 0.23 0.09 -0.55 8.25 8.05 1uwdA16 ILE 36 HA 0.01 0.32 0.99 -0.75 4.18 4.74 1uwdA16 ILE 36 HB 0.01 -0.06 0.14 -0.04 1.89 1.94 1uwdA16 ILE 36 HG12 0.01 0.04 -0.44 -0.04 1.49 1.06 1uwdA16 ILE 36 HG13 0.02 0.06 -0.25 -0.04 1.21 1.00 1uwdA16 ILE 36 HG23 0.00 0.00 -0.07 -0.04 0.93 0.82 1uwdA16 ILE 36 HD13 0.00 0.02 -0.11 -0.04 0.88 0.76 1uwdA16 GLN 37 H 0.01 0.74 0.30 -0.55 8.47 8.98 1uwdA16 GLN 37 HA 0.01 0.10 0.89 -0.75 4.36 4.60 1uwdA16 GLN 37 HB2 0.01 0.01 0.07 -0.04 2.15 2.20 1uwdA16 GLN 37 HB3 0.01 -0.00 -0.05 -0.04 2.02 1.94 1uwdA16 GLN 37 HG2 0.01 0.05 0.02 -0.04 2.40 2.44 1uwdA16 GLN 37 HG3 0.01 -0.07 -0.27 -0.04 2.39 2.02 1uwdA16 GLN 37 HE21 0.01 -0.03 -0.09 -0.04 6.97 6.82 1uwdA16 GLN 37 HE22 0.01 0.02 -0.05 -0.04 7.69 7.62 1uwdA16 ILE 38 H 0.00 0.23 0.11 -0.55 8.25 8.05 1uwdA16 ILE 38 HA 0.00 0.42 0.95 -0.75 4.18 4.80 1uwdA16 ILE 38 HB 0.00 0.04 0.04 -0.04 1.89 1.93 1uwdA16 ILE 38 HG12 0.00 -0.04 -0.26 -0.04 1.49 1.16 1uwdA16 ILE 38 HG13 0.00 -0.17 -0.46 -0.04 1.21 0.54 1uwdA16 ILE 38 HG23 0.00 0.02 -0.40 -0.04 0.93 0.51 1uwdA16 ILE 38 HD13 0.00 0.04 -0.38 -0.04 0.88 0.50 1uwdA16 ASP 39 H 0.00 0.34 0.11 -0.55 8.40 8.30 1uwdA16 ASP 39 HA 0.00 0.23 0.74 -0.75 4.63 4.85 1uwdA16 ASP 39 HB2 0.00 0.12 0.10 -0.04 2.71 2.89 1uwdA16 ASP 39 HB3 0.00 -0.13 0.04 -0.04 2.70 2.57 1uwdA16 ASP 40 H 0.00 0.20 0.18 -0.55 8.40 8.24 1uwdA16 ASP 40 HA 0.00 0.16 0.49 -0.75 4.63 4.52 1uwdA16 ASP 40 HB2 0.00 -0.03 0.16 -0.04 2.71 2.80 1uwdA16 ASP 40 HB3 0.00 0.06 0.07 -0.04 2.70 2.79 1uwdA16 GLN 41 H 0.00 -0.02 -0.36 -0.55 8.47 7.54 1uwdA16 GLN 41 HA 0.00 0.19 0.52 -0.75 4.36 4.32 1uwdA16 GLN 41 HB2 0.00 -0.09 0.02 -0.04 2.15 2.04 1uwdA16 GLN 41 HB3 0.00 0.07 0.11 -0.04 2.02 2.16 1uwdA16 GLN 41 HG2 0.00 -0.07 -0.03 -0.04 2.40 2.27 1uwdA16 GLN 41 HG3 0.00 0.02 0.02 -0.04 2.39 2.39 1uwdA16 GLN 41 HE21 0.00 0.04 0.00 -0.04 6.97 6.97 1uwdA16 GLN 41 HE22 0.00 -0.01 0.00 -0.04 7.69 7.64 1uwdA16 ASN 42 H 0.00 0.33 -0.82 -0.55 8.53 7.49 1uwdA16 ASN 42 HA 0.00 0.13 0.18 -0.75 4.76 4.31 1uwdA16 ASN 42 HB2 0.00 0.14 0.03 -0.04 2.88 3.01 1uwdA16 ASN 42 HB3 -0.00 -0.10 0.02 -0.04 2.79 2.68 1uwdA16 ASN 42 HD21 -0.00 0.36 0.10 -0.04 7.03 7.45 1uwdA16 ASN 42 HD22 -0.00 -0.06 0.09 -0.04 7.74 7.73 1uwdA16 ASN 43 H 0.00 -0.04 -0.48 -0.55 8.53 7.47 1uwdA16 ASN 43 HA 0.00 0.13 0.51 -0.75 4.76 4.64 1uwdA16 ASN 43 HB2 0.00 -0.24 0.16 -0.04 2.88 2.76 1uwdA16 ASN 43 HB3 0.00 0.08 -0.02 -0.04 2.79 2.81 1uwdA16 ASN 43 HD21 0.00 0.04 -0.03 -0.04 7.03 7.00 1uwdA16 ASN 43 HD22 0.00 0.01 -0.03 -0.04 7.74 7.68 1uwdA16 VAL 44 H -0.00 0.53 0.29 -0.55 8.24 8.50 1uwdA16 VAL 44 HA 0.00 0.04 0.69 -0.75 4.13 4.10 1uwdA16 VAL 44 HB -0.00 0.09 0.21 -0.04 2.12 2.37 1uwdA16 VAL 44 HG13 -0.00 -0.02 -0.20 -0.04 0.97 0.71 1uwdA16 VAL 44 HG23 -0.00 0.02 -0.09 -0.04 0.95 0.84 1uwdA16 LYS 45 H 0.00 0.52 0.29 -0.55 8.42 8.68 1uwdA16 LYS 45 HA 0.00 0.20 0.96 -0.75 4.32 4.73 1uwdA16 LYS 45 HB2 0.00 -0.05 -0.09 -0.04 1.87 1.69 1uwdA16 LYS 45 HB3 0.01 0.04 0.19 -0.04 1.79 1.99 1uwdA16 LYS 45 HG2 0.01 -0.08 -0.18 -0.04 1.46 1.17 1uwdA16 LYS 45 HG3 0.01 0.23 0.09 -0.04 1.46 1.75 1uwdA16 LYS 45 HD2 0.01 -0.01 -0.05 -0.04 1.69 1.60 1uwdA16 LYS 45 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.58 1uwdA16 LYS 45 HE2 0.01 -0.00 -0.05 -0.04 2.99 2.90 1uwdA16 LYS 45 HE3 0.01 -0.03 -0.06 -0.04 2.99 2.87 1uwdA16 VAL 46 H 0.00 0.49 0.17 -0.55 8.24 8.35 1uwdA16 VAL 46 HA 0.02 0.37 1.09 -0.75 4.13 4.86 1uwdA16 VAL 46 HB -0.01 -0.03 -0.01 -0.04 2.12 2.03 1uwdA16 VAL 46 HG13 -0.01 0.03 -0.23 -0.04 0.97 0.72 1uwdA16 VAL 46 HG23 -0.00 0.02 -0.35 -0.04 0.95 0.58 1uwdA16 LEU 47 H 0.05 0.68 0.24 -0.55 8.37 8.79 1uwdA16 LEU 47 HA 0.05 0.12 0.85 -0.75 4.35 4.61 1uwdA16 LEU 47 HB2 0.11 -0.08 0.30 -0.04 1.64 1.92 1uwdA16 LEU 47 HB3 0.23 0.03 0.20 -0.04 1.64 2.05 1uwdA16 LEU 47 HG 0.05 0.03 0.04 -0.04 1.64 1.73 1uwdA16 LEU 47 HD13 0.02 0.01 -0.08 -0.04 0.93 0.83 1uwdA16 LEU 47 HD23 -0.00 0.01 0.02 -0.04 0.89 0.87 1uwdA16 MET 48 H -0.00 0.61 0.18 -0.55 8.47 8.71 1uwdA16 MET 48 HA -0.11 -0.01 0.83 -0.75 4.52 4.48 1uwdA16 MET 48 HB2 -0.06 -0.01 -0.02 -0.04 2.15 2.02 1uwdA16 MET 48 HB3 -0.08 0.14 0.10 -0.04 2.03 2.15 1uwdA16 MET 48 HG2 -0.14 -0.07 0.10 -0.04 2.63 2.49 1uwdA16 MET 48 HG3 -0.09 0.03 0.01 -0.04 2.56 2.47 1uwdA16 MET 48 HE3 -0.14 -0.01 -0.01 -0.04 2.10 1.89 1uwdA16 THR 49 H -0.25 0.24 0.22 -0.55 8.28 7.93 1uwdA16 THR 49 HA -0.32 0.06 0.57 -0.75 4.39 3.95 1uwdA16 THR 49 HB 0.06 0.02 0.06 -0.04 4.32 4.42 1uwdA16 THR 49 HG23 -0.43 -0.03 -0.15 -0.04 1.22 0.57 1uwdA16 MET 50 H -0.78 0.33 0.11 -0.55 8.47 7.58 1uwdA16 MET 50 HA -0.42 0.08 0.79 -0.75 4.52 4.23 1uwdA16 MET 50 HB2 -0.71 0.02 -0.02 -0.04 2.15 1.40 1uwdA16 MET 50 HB3 0.01 0.04 -0.18 -0.04 2.03 1.86 1uwdA16 MET 50 HG2 0.00 -0.00 -0.03 -0.04 2.63 2.57 1uwdA16 MET 50 HG3 -0.13 -0.06 0.06 -0.04 2.56 2.39 1uwdA16 MET 50 HE3 -0.07 -0.00 -0.10 -0.04 2.10 1.89 1uwdA16 THR 51 H -0.39 0.08 0.12 -0.55 8.28 7.54 1uwdA16 THR 51 HA -0.04 0.09 0.45 -0.75 4.39 4.13 1uwdA16 THR 51 HB -0.62 0.05 0.11 -0.04 4.32 3.82 1uwdA16 THR 51 HG23 -0.08 -0.01 0.11 -0.04 1.22 1.20 1uwdA16 THR 52 H 0.09 0.04 0.04 -0.55 8.28 7.91 1uwdA16 THR 52 HA 0.19 0.37 0.89 -0.75 4.39 5.09 1uwdA16 THR 52 HB 0.07 0.05 0.03 -0.04 4.32 4.43 1uwdA16 THR 52 HG23 0.12 0.03 -0.21 -0.04 1.22 1.12 1uwdA16 PRO 53 HA -0.38 0.08 0.58 -0.51 4.44 4.21 1uwdA16 PRO 53 HB2 -0.38 0.04 0.12 -0.04 2.28 2.02 1uwdA16 PRO 53 HB3 -1.33 0.03 0.10 -0.04 2.02 0.77 1uwdA16 PRO 53 HG2 -0.18 0.04 0.03 -0.04 2.03 1.87 1uwdA16 PRO 53 HG3 -0.35 0.10 0.06 -0.04 2.03 1.80 1uwdA16 PRO 53 HD2 -0.02 0.10 0.21 -0.04 3.68 3.92 1uwdA16 PRO 53 HD3 0.01 0.29 0.17 -0.04 3.65 4.08 1uwdA16 MET 54 H -0.00 -0.01 -0.65 -0.55 8.47 7.26 1uwdA16 MET 54 HA -0.03 0.21 0.71 -0.75 4.52 4.65 1uwdA16 MET 54 HB2 0.00 0.04 0.10 -0.04 2.15 2.25 1uwdA16 MET 54 HB3 -0.01 0.02 -0.02 -0.04 2.03 1.98 1uwdA16 MET 54 HG2 0.03 -0.05 -0.06 -0.04 2.63 2.50 1uwdA16 MET 54 HG3 0.03 -0.01 -0.31 -0.04 2.56 2.23 1uwdA16 MET 54 HE3 0.06 -0.00 -0.05 -0.04 2.10 2.07 1uwdA16 CYS 55 H 0.04 0.16 -0.20 -0.55 8.50 7.95 1uwdA16 CYS 55 HA 0.03 0.10 0.25 -0.75 4.58 4.21 1uwdA16 CYS 55 HB2 0.06 -0.02 0.07 -0.04 2.97 3.04 1uwdA16 CYS 55 HB3 0.03 -0.08 0.03 -0.04 2.97 2.92 1uwdA16 PRO 56 HA 0.01 0.21 0.05 -0.51 4.44 4.20 1uwdA16 PRO 56 HB2 0.01 0.06 -0.02 -0.04 2.28 2.28 1uwdA16 PRO 56 HB3 0.02 0.10 0.10 -0.04 2.02 2.20 1uwdA16 PRO 56 HG2 0.04 -0.05 0.01 -0.04 2.03 1.99 1uwdA16 PRO 56 HG3 0.05 0.14 0.05 -0.04 2.03 2.23 1uwdA16 PRO 56 HD2 0.04 -0.01 0.05 -0.04 3.68 3.72 1uwdA16 PRO 56 HD3 0.04 0.18 0.22 -0.04 3.65 4.05 1uwdA16 LEU 57 H 0.01 0.09 -0.15 -0.55 8.37 7.78 1uwdA16 LEU 57 HA -0.01 0.21 0.66 -0.75 4.35 4.45 1uwdA16 LEU 57 HB2 -0.04 -0.11 0.19 -0.04 1.64 1.64 1uwdA16 LEU 57 HB3 -0.05 0.18 0.04 -0.04 1.64 1.77 1uwdA16 LEU 57 HG -0.04 0.04 -0.16 -0.04 1.64 1.44 1uwdA16 LEU 57 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.84 1uwdA16 LEU 57 HD23 -0.21 0.03 -0.01 -0.04 0.89 0.65 1uwdA16 ALA 58 H 0.01 0.51 -0.27 -0.55 8.40 8.10 1uwdA16 ALA 58 HA 0.03 -0.01 0.27 -0.75 4.34 3.89 1uwdA16 ALA 58 HB3 0.05 0.06 0.00 -0.04 1.41 1.48 1uwdA16 GLY 59 H 0.01 0.18 -0.22 -0.55 8.43 7.85 1uwdA16 GLY 59 HA2 0.01 0.11 0.25 -0.51 4.01 3.87 1uwdA16 GLY 59 HA3 0.02 0.09 0.31 -0.51 4.01 3.91 1uwdA16 MET 60 H 0.00 0.26 -0.29 -0.55 8.47 7.89 1uwdA16 MET 60 HA 0.00 0.07 0.36 -0.75 4.52 4.20 1uwdA16 MET 60 HB2 -0.03 -0.03 0.13 -0.04 2.15 2.18 1uwdA16 MET 60 HB3 -0.01 0.06 0.11 -0.04 2.03 2.14 1uwdA16 MET 60 HG2 -0.01 -0.00 0.07 -0.04 2.63 2.65 1uwdA16 MET 60 HG3 -0.06 0.03 0.03 -0.04 2.56 2.52 1uwdA16 MET 60 HE3 0.01 0.02 0.01 -0.04 2.10 2.09 1uwdA16 ILE 61 H 0.02 0.42 -0.07 -0.55 8.25 8.08 1uwdA16 ILE 61 HA 0.05 0.07 0.49 -0.75 4.18 4.04 1uwdA16 ILE 61 HB 0.02 0.12 0.13 -0.04 1.89 2.12 1uwdA16 ILE 61 HG12 0.09 -0.13 0.08 -0.04 1.49 1.49 1uwdA16 ILE 61 HG13 0.06 0.08 0.02 -0.04 1.21 1.33 1uwdA16 ILE 61 HG23 -0.01 -0.00 -0.07 -0.04 0.93 0.80 1uwdA16 ILE 61 HD13 0.04 -0.03 -0.13 -0.04 0.88 0.73 1uwdA16 LEU 62 H 0.01 0.66 -0.06 -0.55 8.37 8.44 1uwdA16 LEU 62 HA -0.02 0.01 0.41 -0.75 4.35 4.00 1uwdA16 LEU 62 HB2 0.01 0.10 0.08 -0.04 1.64 1.79 1uwdA16 LEU 62 HB3 0.00 0.00 -0.01 -0.04 1.64 1.60 1uwdA16 LEU 62 HG 0.02 0.03 -0.00 -0.04 1.64 1.64 1uwdA16 LEU 62 HD13 0.07 -0.02 -0.19 -0.04 0.93 0.75 1uwdA16 LEU 62 HD23 -0.03 -0.01 -0.08 -0.04 0.89 0.73 1uwdA16 SER 63 H 0.01 0.51 -0.14 -0.55 8.46 8.29 1uwdA16 SER 63 HA 0.00 0.04 0.59 -0.75 4.49 4.37 1uwdA16 SER 63 HB2 0.01 0.11 0.22 -0.04 3.95 4.25 1uwdA16 SER 63 HB3 0.01 -0.03 0.05 -0.04 3.93 3.91 1uwdA16 ASP 64 H 0.02 0.56 -0.11 -0.55 8.40 8.32 1uwdA16 ASP 64 HA 0.01 0.02 0.27 -0.75 4.63 4.18 1uwdA16 ASP 64 HB2 0.04 0.13 0.21 -0.04 2.71 3.05 1uwdA16 ASP 64 HB3 0.01 0.08 0.07 -0.04 2.70 2.82 1uwdA16 ALA 65 H -0.01 0.40 -0.34 -0.55 8.40 7.91 1uwdA16 ALA 65 HA -0.02 0.01 0.47 -0.75 4.34 4.05 1uwdA16 ALA 65 HB3 -0.03 0.04 0.09 -0.04 1.41 1.46 1uwdA16 GLU 66 H -0.01 0.42 -0.15 -0.55 8.60 8.32 1uwdA16 GLU 66 HA -0.01 0.03 0.69 -0.75 4.29 4.25 1uwdA16 GLU 66 HB2 -0.00 0.05 0.22 -0.04 2.09 2.32 1uwdA16 GLU 66 HB3 -0.00 0.08 0.13 -0.04 1.99 2.16 1uwdA16 GLU 66 HG2 -0.00 -0.07 0.07 -0.04 2.34 2.30 1uwdA16 GLU 66 HG3 -0.00 0.01 0.11 -0.04 2.34 2.42 1uwdA16 GLU 67 H -0.00 0.57 -0.05 -0.55 8.60 8.58 1uwdA16 GLU 67 HA 0.00 0.00 0.18 -0.75 4.29 3.72 1uwdA16 GLU 67 HB2 0.01 0.07 -0.08 -0.04 2.09 2.05 1uwdA16 GLU 67 HB3 0.01 0.06 0.03 -0.04 1.99 2.04 1uwdA16 GLU 67 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.26 1uwdA16 GLU 67 HG3 0.01 0.02 0.09 -0.04 2.34 2.41 1uwdA16 ALA 68 H -0.01 0.40 -0.29 -0.55 8.40 7.96 1uwdA16 ALA 68 HA -0.00 0.12 0.79 -0.75 4.34 4.49 1uwdA16 ALA 68 HB3 -0.01 0.03 0.07 -0.04 1.41 1.46 1uwdA16 ILE 69 H -0.01 0.25 -0.11 -0.55 8.25 7.83 1uwdA16 ILE 69 HA -0.01 0.04 0.29 -0.75 4.18 3.75 1uwdA16 ILE 69 HB -0.01 0.17 0.27 -0.04 1.89 2.28 1uwdA16 ILE 69 HG12 -0.01 0.01 0.09 -0.04 1.49 1.53 1uwdA16 ILE 69 HG13 -0.02 -0.03 0.05 -0.04 1.21 1.17 1uwdA16 ILE 69 HG23 -0.01 -0.04 -0.05 -0.04 0.93 0.80 1uwdA16 ILE 69 HD13 -0.01 -0.01 -0.11 -0.04 0.88 0.71 1uwdA16 LYS 70 H -0.00 0.59 -0.12 -0.55 8.42 8.34 1uwdA16 LYS 70 HA -0.00 0.10 0.43 -0.75 4.32 4.09 1uwdA16 LYS 70 HB2 -0.00 -0.01 0.06 -0.04 1.87 1.88 1uwdA16 LYS 70 HB3 -0.00 -0.01 0.05 -0.04 1.79 1.79 1uwdA16 LYS 70 HG2 -0.00 0.08 -0.09 -0.04 1.46 1.40 1uwdA16 LYS 70 HG3 -0.00 -0.00 -0.22 -0.04 1.46 1.20 1uwdA16 LYS 70 HD2 0.00 -0.00 -0.07 -0.04 1.69 1.58 1uwdA16 LYS 70 HD3 0.00 -0.03 -0.06 -0.04 1.68 1.55 1uwdA16 LYS 70 HE2 -0.00 -0.02 -0.09 -0.04 2.99 2.84 1uwdA16 LYS 70 HE3 -0.00 0.11 -0.62 -0.04 2.99 2.44 1uwdA16 LYS 71 H -0.00 0.41 -0.66 -0.55 8.42 7.61 1uwdA16 LYS 71 HA -0.00 0.05 0.24 -0.75 4.32 3.85 1uwdA16 LYS 71 HB2 -0.00 0.15 -0.00 -0.04 1.87 1.97 1uwdA16 LYS 71 HB3 -0.00 -0.06 0.12 -0.04 1.79 1.80 1uwdA16 LYS 71 HG2 -0.00 -0.15 -0.19 -0.04 1.46 1.08 1uwdA16 LYS 71 HG3 -0.00 0.01 0.17 -0.04 1.46 1.60 1uwdA16 LYS 71 HD2 0.00 -0.08 -0.08 -0.04 1.69 1.49 1uwdA16 LYS 71 HD3 0.00 0.03 0.01 -0.04 1.68 1.68 1uwdA16 LYS 71 HE2 0.00 -0.07 0.01 -0.04 2.99 2.89 1uwdA16 LYS 71 HE3 0.00 0.06 0.06 -0.04 2.99 3.07 1uwdA16 ILE 72 H -0.00 0.30 -0.53 -0.55 8.25 7.46 1uwdA16 ILE 72 HA -0.00 0.17 0.55 -0.75 4.18 4.14 1uwdA16 ILE 72 HB -0.00 -0.11 0.02 -0.04 1.89 1.76 1uwdA16 ILE 72 HG12 -0.01 0.03 -0.08 -0.04 1.49 1.39 1uwdA16 ILE 72 HG13 -0.01 0.12 0.03 -0.04 1.21 1.31 1uwdA16 ILE 72 HG23 -0.00 -0.01 0.00 -0.04 0.93 0.88 1uwdA16 ILE 72 HD13 -0.01 -0.03 -0.09 -0.04 0.88 0.72 1uwdA16 GLU 73 H -0.00 0.18 -0.58 -0.55 8.60 7.65 1uwdA16 GLU 73 HA -0.00 0.04 0.21 -0.75 4.29 3.78 1uwdA16 GLU 73 HB2 -0.00 0.07 -0.21 -0.04 2.09 1.91 1uwdA16 GLU 73 HB3 -0.00 0.11 -0.01 -0.04 1.99 2.05 1uwdA16 GLU 73 HG2 -0.00 -0.02 0.07 -0.04 2.34 2.35 1uwdA16 GLU 73 HG3 -0.00 -0.01 0.01 -0.04 2.34 2.30 1uwdA16 GLY 74 H -0.00 0.01 -0.27 -0.55 8.43 7.62 1uwdA16 GLY 74 HA2 -0.00 0.10 0.01 -0.51 4.01 3.61 1uwdA16 GLY 74 HA3 -0.00 0.05 0.50 -0.51 4.01 4.06 1uwdA16 VAL 75 H -0.00 0.10 -0.08 -0.55 8.24 7.71 1uwdA16 VAL 75 HA -0.00 0.16 0.55 -0.75 4.13 4.08 1uwdA16 VAL 75 HB -0.00 0.07 0.15 -0.04 2.12 2.30 1uwdA16 VAL 75 HG13 -0.00 -0.04 -0.05 -0.04 0.97 0.84 1uwdA16 VAL 75 HG23 -0.00 -0.04 0.04 -0.04 0.95 0.90 1uwdA16 ASN 76 H -0.00 0.41 0.55 -0.55 8.53 8.95 1uwdA16 ASN 76 HA -0.00 0.01 0.39 -0.75 4.76 4.40 1uwdA16 ASN 76 HB2 0.00 0.05 0.14 -0.04 2.88 3.03 1uwdA16 ASN 76 HB3 0.00 -0.01 0.08 -0.04 2.79 2.82 1uwdA16 ASN 76 HD21 0.00 -0.06 -0.14 -0.04 7.03 6.78 1uwdA16 ASN 76 HD22 0.00 -0.07 -0.09 -0.04 7.74 7.54 1uwdA16 ASN 77 H 0.00 0.19 -0.05 -0.55 8.53 8.12 1uwdA16 ASN 77 HA 0.00 0.18 0.56 -0.75 4.76 4.74 1uwdA16 ASN 77 HB2 0.00 -0.04 0.00 -0.04 2.88 2.80 1uwdA16 ASN 77 HB3 0.00 0.09 -0.06 -0.04 2.79 2.78 1uwdA16 ASN 77 HD21 0.00 0.03 -0.21 -0.04 7.03 6.81 1uwdA16 ASN 77 HD22 0.00 -0.03 -0.10 -0.04 7.74 7.57 1uwdA16 VAL 78 H 0.00 0.20 0.01 -0.55 8.24 7.90 1uwdA16 VAL 78 HA -0.00 0.22 0.73 -0.75 4.13 4.32 1uwdA16 VAL 78 HB -0.00 -0.01 0.19 -0.04 2.12 2.26 1uwdA16 VAL 78 HG13 -0.01 0.00 0.04 -0.04 0.97 0.97 1uwdA16 VAL 78 HG23 -0.00 0.02 -0.20 -0.04 0.95 0.73 1uwdA16 GLU 79 H -0.00 0.67 0.12 -0.55 8.60 8.85 1uwdA16 GLU 79 HA 0.00 0.09 0.47 -0.75 4.29 4.10 1uwdA16 GLU 79 HB2 0.00 0.07 0.07 -0.04 2.09 2.19 1uwdA16 GLU 79 HB3 0.00 -0.03 0.10 -0.04 1.99 2.03 1uwdA16 GLU 79 HG2 0.00 -0.05 -0.20 -0.04 2.34 2.05 1uwdA16 GLU 79 HG3 0.00 -0.02 -0.17 -0.04 2.34 2.11 1uwdA16 VAL 80 H -0.00 0.50 0.03 -0.55 8.24 8.22 1uwdA16 VAL 80 HA -0.01 0.12 0.75 -0.75 4.13 4.24 1uwdA16 VAL 80 HB -0.01 0.01 0.16 -0.04 2.12 2.24 1uwdA16 VAL 80 HG13 -0.03 -0.01 -0.09 -0.04 0.97 0.80 1uwdA16 VAL 80 HG23 -0.01 -0.01 -0.15 -0.04 0.95 0.73 1uwdA16 GLU 81 H 0.00 0.52 0.38 -0.55 8.60 8.95 1uwdA16 GLU 81 HA 0.01 0.08 0.70 -0.75 4.29 4.33 1uwdA16 GLU 81 HB2 0.01 0.02 0.05 -0.04 2.09 2.13 1uwdA16 GLU 81 HB3 0.02 -0.04 0.16 -0.04 1.99 2.09 1uwdA16 GLU 81 HG2 0.02 -0.02 -0.04 -0.04 2.34 2.26 1uwdA16 GLU 81 HG3 0.02 -0.01 -0.12 -0.04 2.34 2.18 1uwdA16 LEU 82 H 0.01 0.18 0.08 -0.55 8.37 8.10 1uwdA16 LEU 82 HA -0.09 0.19 0.73 -0.75 4.35 4.43 1uwdA16 LEU 82 HB2 -0.04 0.04 -0.14 -0.04 1.64 1.47 1uwdA16 LEU 82 HB3 0.02 -0.01 0.11 -0.04 1.64 1.72 1uwdA16 LEU 82 HG -0.19 -0.01 -0.31 -0.04 1.64 1.08 1uwdA16 LEU 82 HD13 -0.40 -0.00 -0.17 -0.04 0.93 0.31 1uwdA16 LEU 82 HD23 0.12 -0.00 -0.08 -0.04 0.89 0.88 1uwdA16 THR 83 H -0.04 0.75 0.28 -0.55 8.28 8.72 1uwdA16 THR 83 HA 0.05 0.04 0.94 -0.75 4.39 4.67 1uwdA16 THR 83 HB 0.17 0.07 0.03 -0.04 4.32 4.56 1uwdA16 THR 83 HG23 0.03 -0.03 0.06 -0.04 1.22 1.24 1uwdA16 PHE 84 H 0.17 0.12 0.20 -0.55 8.34 8.27 1uwdA16 PHE 84 HA 0.06 0.27 0.78 -0.75 4.62 4.97 1uwdA16 PHE 84 HB2 0.02 -0.02 0.04 -0.04 3.15 3.15 1uwdA16 PHE 84 HB3 0.03 0.04 -0.04 -0.04 3.06 3.05 1uwdA16 PHE 84 HD2 0.02 0.08 -0.06 -0.04 7.28 7.29 1uwdA16 PHE 84 HE2 -0.01 -0.04 -0.40 -0.04 7.38 6.88 1uwdA16 PHE 84 HZ -0.03 -0.02 -0.18 -0.04 7.32 7.05 1uwdA16 ASP 85 H 0.15 -0.10 0.14 -0.55 8.40 8.03 1uwdA16 ASP 85 HA 0.10 0.05 0.46 -0.75 4.63 4.50 1uwdA16 ASP 85 HB2 0.05 0.05 0.07 -0.04 2.71 2.84 1uwdA16 ASP 85 HB3 0.05 0.01 0.07 -0.04 2.70 2.80 1uwdA16 PRO 86 HA 0.07 0.11 0.32 -0.51 4.44 4.43 1uwdA16 PRO 86 HB2 0.15 0.13 -0.22 -0.04 2.28 2.30 1uwdA16 PRO 86 HB3 -0.01 -0.02 -0.02 -0.04 2.02 1.93 1uwdA16 PRO 86 HG2 0.27 0.07 -0.12 -0.04 2.03 2.21 1uwdA16 PRO 86 HG3 0.00 -0.00 -0.05 -0.04 2.03 1.94 1uwdA16 PRO 86 HD2 0.12 -0.12 -0.25 -0.04 3.68 3.38 1uwdA16 PRO 86 HD3 0.05 0.06 0.06 -0.04 3.65 3.78 1uwdA16 PRO 87 HA 0.20 0.11 0.64 -0.51 4.44 4.88 1uwdA16 PRO 87 HB2 0.08 -0.02 0.04 -0.04 2.28 2.33 1uwdA16 PRO 87 HB3 0.10 0.04 0.11 -0.04 2.02 2.23 1uwdA16 PRO 87 HG2 0.05 0.02 0.14 -0.04 2.03 2.20 1uwdA16 PRO 87 HG3 0.05 0.02 0.10 -0.04 2.03 2.16 1uwdA16 PRO 87 HD2 0.07 0.05 0.18 -0.04 3.68 3.94 1uwdA16 PRO 87 HD3 0.08 0.26 0.28 -0.04 3.65 4.22 1uwdA16 TRP 88 H 0.40 0.24 0.06 -0.55 7.97 8.13 1uwdA16 TRP 88 HA 0.15 0.04 0.12 -0.75 4.62 4.17 1uwdA16 TRP 88 HB2 -0.06 0.00 -0.07 -0.04 3.23 3.07 1uwdA16 TRP 88 HB3 -0.01 0.04 0.03 -0.04 3.23 3.25 1uwdA16 TRP 88 HD1 -0.24 -0.01 -0.09 -0.04 7.22 6.84 1uwdA16 TRP 88 HE1 -0.11 0.39 -0.41 -0.04 10.20 10.02 1uwdA16 TRP 88 HE3 -0.00 0.06 -0.04 -0.04 7.59 7.57 1uwdA16 TRP 88 HZ2 -0.08 0.25 0.00 -0.04 7.44 7.57 1uwdA16 TRP 88 HZ3 -0.02 -0.04 -0.06 -0.04 7.13 6.97 1uwdA16 TRP 88 HH2 -0.08 -0.03 0.01 -0.04 7.19 7.05 1uwdA16 THR 89 H -0.96 0.02 -0.08 -0.55 8.28 6.72 1uwdA16 THR 89 HA -0.42 0.05 0.16 -0.75 4.39 3.43 1uwdA16 THR 89 HB -0.56 0.07 0.20 -0.04 4.32 3.99 1uwdA16 THR 89 HG23 -0.31 -0.05 -0.05 -0.04 1.22 0.77 1uwdA16 PRO 90 HA -0.70 0.10 0.38 -0.51 4.44 3.72 1uwdA16 PRO 90 HB2 -0.04 0.03 0.07 -0.04 2.28 2.30 1uwdA16 PRO 90 HB3 0.04 0.01 0.10 -0.04 2.02 2.14 1uwdA16 PRO 90 HG2 -0.12 0.05 0.03 -0.04 2.03 1.95 1uwdA16 PRO 90 HG3 -0.04 0.08 0.06 -0.04 2.03 2.08 1uwdA16 PRO 90 HD2 -0.26 0.13 0.15 -0.04 3.68 3.67 1uwdA16 PRO 90 HD3 -0.20 0.14 0.15 -0.04 3.65 3.70 1uwdA16 GLU 91 H -0.36 0.08 -0.37 -0.55 8.60 7.42 1uwdA16 GLU 91 HA -0.12 0.03 0.35 -0.75 4.29 3.80 1uwdA16 GLU 91 HB2 -0.20 -0.02 -0.01 -0.04 2.09 1.82 1uwdA16 GLU 91 HB3 -0.12 0.07 -0.07 -0.04 1.99 1.83 1uwdA16 GLU 91 HG2 -0.08 0.02 0.00 -0.04 2.34 2.24 1uwdA16 GLU 91 HG3 -0.08 0.02 0.04 -0.04 2.34 2.28 1uwdA16 ARG 92 H -0.48 0.29 -0.49 -0.55 8.46 7.23 1uwdA16 ARG 92 HA -0.10 -0.01 0.03 -0.75 4.34 3.50 1uwdA16 ARG 92 HB2 0.01 0.05 0.14 -0.04 1.90 2.06 1uwdA16 ARG 92 HB3 0.11 0.00 0.13 -0.04 1.80 2.00 1uwdA16 ARG 92 HG2 -0.42 -0.21 0.00 -0.04 1.67 1.00 1uwdA16 ARG 92 HG3 -0.77 0.01 0.02 -0.04 1.67 0.89 1uwdA16 ARG 92 HD2 0.03 0.21 0.12 -0.04 3.22 3.54 1uwdA16 ARG 92 HD3 -0.07 -0.10 0.02 -0.04 3.22 3.03 1uwdA16 MET 93 H 0.02 0.10 -0.36 -0.55 8.47 7.68 1uwdA16 MET 93 HA 0.06 0.08 0.33 -0.75 4.52 4.24 1uwdA16 MET 93 HB2 -0.01 0.12 -0.02 -0.04 2.15 2.21 1uwdA16 MET 93 HB3 -0.03 -0.16 0.03 -0.04 2.03 1.84 1uwdA16 MET 93 HG2 0.10 -0.06 0.01 -0.04 2.63 2.64 1uwdA16 MET 93 HG3 0.32 0.07 0.06 -0.04 2.56 2.97 1uwdA16 MET 93 HE3 -0.18 0.01 -0.03 -0.04 2.10 1.87 1uwdA16 SER 94 H -0.00 0.01 0.10 -0.55 8.46 8.02 1uwdA16 SER 94 HA -0.00 0.24 0.39 -0.75 4.49 4.37 1uwdA16 SER 94 HB2 0.00 -0.06 0.11 -0.04 3.95 3.97 1uwdA16 SER 94 HB3 0.00 0.11 0.14 -0.04 3.93 4.14 1uwdA16 PRO 95 HA 0.00 0.14 0.43 -0.51 4.44 4.50 1uwdA16 PRO 95 HB2 0.00 0.02 0.04 -0.04 2.28 2.31 1uwdA16 PRO 95 HB3 -0.00 0.10 0.14 -0.04 2.02 2.22 1uwdA16 PRO 95 HG2 0.00 -0.02 0.09 -0.04 2.03 2.06 1uwdA16 PRO 95 HG3 -0.00 0.09 0.10 -0.04 2.03 2.17 1uwdA16 PRO 95 HD2 0.00 0.03 0.26 -0.04 3.68 3.94 1uwdA16 PRO 95 HD3 -0.00 0.31 0.23 -0.04 3.65 4.14 1uwdA16 GLU 96 H 0.01 0.11 -0.25 -0.55 8.60 7.92 1uwdA16 GLU 96 HA 0.03 0.16 0.57 -0.75 4.29 4.29 1uwdA16 GLU 96 HB2 0.02 -0.01 0.05 -0.04 2.09 2.11 1uwdA16 GLU 96 HB3 0.02 0.01 -0.07 -0.04 1.99 1.92 1uwdA16 GLU 96 HG2 0.03 0.03 0.01 -0.04 2.34 2.37 1uwdA16 GLU 96 HG3 0.02 0.02 0.01 -0.04 2.34 2.35 1uwdA16 LEU 97 H 0.03 0.15 -0.33 -0.55 8.37 7.67 1uwdA16 LEU 97 HA 0.13 0.13 0.60 -0.75 4.35 4.46 1uwdA16 LEU 97 HB2 -0.01 0.07 0.06 -0.04 1.64 1.72 1uwdA16 LEU 97 HB3 -0.08 0.01 -0.10 -0.04 1.64 1.42 1uwdA16 LEU 97 HG 0.04 -0.04 -0.05 -0.04 1.64 1.54 1uwdA16 LEU 97 HD13 -0.07 -0.01 -0.04 -0.04 0.93 0.77 1uwdA16 LEU 97 HD23 0.17 0.02 0.00 -0.04 0.89 1.05 1uwdA16 ARG 98 H 0.02 0.48 -0.15 -0.55 8.46 8.26 1uwdA16 ARG 98 HA 0.06 -0.04 0.36 -0.75 4.34 3.98 1uwdA16 ARG 98 HB2 0.02 0.07 0.11 -0.04 1.90 2.05 1uwdA16 ARG 98 HB3 0.02 0.02 -0.05 -0.04 1.80 1.75 1uwdA16 ARG 98 HG2 -0.01 -0.09 -0.07 -0.04 1.67 1.46 1uwdA16 ARG 98 HG3 -0.01 0.20 -0.14 -0.04 1.67 1.67 1uwdA16 ARG 98 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.12 1uwdA16 ARG 98 HD3 -0.03 -0.11 -0.02 -0.04 3.22 3.01 1uwdA16 GLU 99 H 0.04 0.37 -0.29 -0.55 8.60 8.17 1uwdA16 GLU 99 HA 0.04 0.07 0.19 -0.75 4.29 3.84 1uwdA16 GLU 99 HB2 0.03 0.11 0.10 -0.04 2.09 2.29 1uwdA16 GLU 99 HB3 0.03 -0.01 0.01 -0.04 1.99 1.99 1uwdA16 GLU 99 HG2 0.02 -0.02 -0.02 -0.04 2.34 2.28 1uwdA16 GLU 99 HG3 0.02 0.02 0.03 -0.04 2.34 2.37 1uwdA16 LYS 100 H 0.13 0.12 -0.99 -0.55 8.42 7.13 1uwdA16 LYS 100 HA 0.05 0.10 0.80 -0.75 4.32 4.51 1uwdA16 LYS 100 HB2 0.11 0.04 0.10 -0.04 1.87 2.07 1uwdA16 LYS 100 HB3 0.30 0.01 0.17 -0.04 1.79 2.22 1uwdA16 LYS 100 HG2 -0.04 0.03 -0.17 -0.04 1.46 1.23 1uwdA16 LYS 100 HG3 0.03 -0.03 0.02 -0.04 1.46 1.44 1uwdA16 LYS 100 HD2 0.27 -0.01 -0.02 -0.04 1.69 1.88 1uwdA16 LYS 100 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.58 1uwdA16 LYS 100 HE2 0.10 0.01 -0.03 -0.04 2.99 3.03 1uwdA16 LYS 100 HE3 0.13 -0.01 -0.02 -0.04 2.99 3.05 1uwdA16 PHE 101 H 0.40 0.63 0.12 -0.55 8.34 8.93 1uwdA16 PHE 101 HA 0.02 0.03 0.43 -0.75 4.62 4.35 1uwdA16 PHE 101 HB2 0.03 0.11 0.16 -0.04 3.15 3.40 1uwdA16 PHE 101 HB3 0.03 -0.11 -0.00 -0.04 3.06 2.94 1uwdA16 PHE 101 HD2 0.03 0.03 0.03 -0.04 7.28 7.33 1uwdA16 PHE 101 HE2 0.03 -0.01 0.00 -0.04 7.38 7.37 1uwdA16 PHE 101 HZ 0.03 0.04 0.03 -0.04 7.32 7.37 1uwdA16 GLY 102 H 0.16 0.63 -0.03 -0.55 8.43 8.64 1uwdA16 GLY 102 HA2 0.07 0.08 0.50 -0.51 4.01 4.16 1uwdA16 GLY 102 HA3 0.05 0.04 0.29 -0.51 4.01 3.88 1uwdA16 VAL 103 H 0.13 0.09 -0.11 -0.55 8.24 7.80 1uwdA16 VAL 103 HA 0.05 0.02 0.10 -0.75 4.13 3.55 1uwdA16 VAL 103 HB 0.02 0.06 -0.06 -0.04 2.12 2.10 1uwdA16 VAL 103 HG13 -0.03 0.02 -0.14 -0.04 0.97 0.78 1uwdA16 VAL 103 HG23 0.06 0.01 -0.03 -0.04 0.95 0.95