============================================================================= 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 -10.152 -11.784 -2.606 -99.200 -91.000 TYR 33 0.840 -0.627 6.607 8.355 -99.200 -91.000 PHE 83 1.000 -3.202 -2.978 11.671 -99.200 -91.000 TRP 87 1.040 -6.654 4.894 5.518 -99.200 -91.000 TRP6 87 1.020 -8.878 4.212 4.958 -99.200 -91.000 PHE 100 1.000 -17.339 0.775 -1.995 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uwdA8 MET 2 H 0.00 0.03 -0.11 -0.55 8.47 7.85 1uwdA8 MET 2 HA 0.00 -0.03 0.12 -0.75 4.52 3.85 1uwdA8 MET 2 HB2 0.00 -0.08 0.09 -0.04 2.15 2.12 1uwdA8 MET 2 HB3 0.00 0.03 0.04 -0.04 2.03 2.07 1uwdA8 MET 2 HG2 0.00 0.01 0.01 -0.04 2.63 2.61 1uwdA8 MET 2 HG3 0.00 -0.02 0.01 -0.04 2.56 2.51 1uwdA8 MET 2 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.05 1uwdA8 SER 3 H 0.00 0.07 0.02 -0.55 8.46 8.01 1uwdA8 SER 3 HA 0.00 0.47 0.38 -0.75 4.49 4.59 1uwdA8 SER 3 HB2 0.00 0.01 0.22 -0.04 3.95 4.14 1uwdA8 SER 3 HB3 0.00 0.01 0.10 -0.04 3.93 4.00 1uwdA8 LYS 4 H 0.00 0.73 0.05 -0.55 8.42 8.65 1uwdA8 LYS 4 HA 0.00 0.06 0.22 -0.75 4.32 3.85 1uwdA8 LYS 4 HB2 0.00 0.05 -0.16 -0.04 1.87 1.73 1uwdA8 LYS 4 HB3 0.00 0.01 0.07 -0.04 1.79 1.83 1uwdA8 LYS 4 HG2 0.00 -0.03 0.08 -0.04 1.46 1.48 1uwdA8 LYS 4 HG3 0.00 -0.09 0.16 -0.04 1.46 1.49 1uwdA8 LYS 4 HD2 0.00 0.03 0.12 -0.04 1.69 1.80 1uwdA8 LYS 4 HD3 0.00 -0.05 0.07 -0.04 1.68 1.66 1uwdA8 LYS 4 HE2 0.00 -0.06 0.05 -0.04 2.99 2.94 1uwdA8 LYS 4 HE3 0.00 0.26 0.14 -0.04 2.99 3.35 1uwdA8 LYS 5 H 0.00 0.07 0.12 -0.55 8.42 8.05 1uwdA8 LYS 5 HA 0.00 0.06 0.39 -0.75 4.32 4.02 1uwdA8 LYS 5 HB2 0.00 0.04 0.11 -0.04 1.87 1.98 1uwdA8 LYS 5 HB3 0.00 -0.00 0.15 -0.04 1.79 1.90 1uwdA8 LYS 5 HG2 0.00 -0.05 -0.10 -0.04 1.46 1.27 1uwdA8 LYS 5 HG3 0.00 0.06 -0.44 -0.04 1.46 1.05 1uwdA8 LYS 5 HD2 0.00 0.02 -0.03 -0.04 1.69 1.64 1uwdA8 LYS 5 HD3 0.00 -0.00 0.00 -0.04 1.68 1.65 1uwdA8 LYS 5 HE2 0.00 -0.01 -0.07 -0.04 2.99 2.87 1uwdA8 LYS 5 HE3 0.00 -0.03 -0.12 -0.04 2.99 2.80 1uwdA8 VAL 6 H 0.00 0.11 0.17 -0.55 8.24 7.98 1uwdA8 VAL 6 HA 0.00 0.15 0.76 -0.75 4.13 4.29 1uwdA8 VAL 6 HB 0.00 -0.02 0.02 -0.04 2.12 2.08 1uwdA8 VAL 6 HG13 0.00 -0.02 -0.00 -0.04 0.97 0.91 1uwdA8 VAL 6 HG23 0.00 0.06 -0.11 -0.04 0.95 0.86 1uwdA8 THR 7 H 0.00 0.13 0.18 -0.55 8.28 8.05 1uwdA8 THR 7 HA 0.01 0.25 0.81 -0.75 4.39 4.70 1uwdA8 THR 7 HB 0.01 -0.05 0.13 -0.04 4.32 4.37 1uwdA8 THR 7 HG23 0.00 0.08 -0.21 -0.04 1.22 1.05 1uwdA8 LYS 8 H 0.01 0.26 0.14 -0.55 8.42 8.27 1uwdA8 LYS 8 HA 0.01 0.11 0.45 -0.75 4.32 4.13 1uwdA8 LYS 8 HB2 0.01 0.06 0.01 -0.04 1.87 1.92 1uwdA8 LYS 8 HB3 0.01 0.09 0.01 -0.04 1.79 1.87 1uwdA8 LYS 8 HG2 0.01 0.02 0.12 -0.04 1.46 1.57 1uwdA8 LYS 8 HG3 0.01 -0.14 0.08 -0.04 1.46 1.36 1uwdA8 LYS 8 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 1uwdA8 LYS 8 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 1uwdA8 LYS 8 HE2 0.02 0.05 0.09 -0.04 2.99 3.12 1uwdA8 LYS 8 HE3 0.01 -0.01 0.10 -0.04 2.99 3.05 1uwdA8 GLU 9 H 0.01 0.09 -0.18 -0.55 8.60 7.97 1uwdA8 GLU 9 HA 0.01 0.14 0.37 -0.75 4.29 4.05 1uwdA8 GLU 9 HB2 0.01 0.04 0.08 -0.04 2.09 2.18 1uwdA8 GLU 9 HB3 0.01 -0.03 0.04 -0.04 1.99 1.96 1uwdA8 GLU 9 HG2 0.01 0.01 -0.14 -0.04 2.34 2.17 1uwdA8 GLU 9 HG3 0.01 0.04 0.03 -0.04 2.34 2.37 1uwdA8 ASP 10 H 0.01 0.10 -0.35 -0.55 8.40 7.61 1uwdA8 ASP 10 HA 0.00 0.12 0.37 -0.75 4.63 4.37 1uwdA8 ASP 10 HB2 0.00 -0.10 0.14 -0.04 2.71 2.71 1uwdA8 ASP 10 HB3 0.00 0.12 0.13 -0.04 2.70 2.91 1uwdA8 VAL 11 H 0.01 0.42 -0.08 -0.55 8.24 8.03 1uwdA8 VAL 11 HA 0.00 0.09 0.55 -0.75 4.13 4.02 1uwdA8 VAL 11 HB 0.01 0.07 0.15 -0.04 2.12 2.31 1uwdA8 VAL 11 HG13 0.00 -0.01 -0.08 -0.04 0.97 0.84 1uwdA8 VAL 11 HG23 0.00 0.03 -0.01 -0.04 0.95 0.93 1uwdA8 LEU 12 H 0.01 0.28 -0.47 -0.55 8.37 7.64 1uwdA8 LEU 12 HA 0.00 0.00 0.39 -0.75 4.35 3.99 1uwdA8 LEU 12 HB2 0.01 0.12 0.17 -0.04 1.64 1.90 1uwdA8 LEU 12 HB3 0.01 -0.01 -0.02 -0.04 1.64 1.57 1uwdA8 LEU 12 HG 0.01 0.03 -0.00 -0.04 1.64 1.63 1uwdA8 LEU 12 HD13 0.01 -0.03 -0.12 -0.04 0.93 0.76 1uwdA8 LEU 12 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 1uwdA8 ASN 13 H 0.00 0.52 -0.02 -0.55 8.53 8.49 1uwdA8 ASN 13 HA 0.00 0.04 0.39 -0.75 4.76 4.44 1uwdA8 ASN 13 HB2 0.00 0.02 0.21 -0.04 2.88 3.07 1uwdA8 ASN 13 HB3 0.00 0.01 -0.04 -0.04 2.79 2.73 1uwdA8 ASN 13 HD21 0.00 -0.07 -0.13 -0.04 7.03 6.80 1uwdA8 ASN 13 HD22 0.00 -0.04 -0.03 -0.04 7.74 7.64 1uwdA8 ALA 14 H 0.00 0.59 -0.24 -0.55 8.40 8.20 1uwdA8 ALA 14 HA 0.00 0.08 0.60 -0.75 4.34 4.26 1uwdA8 ALA 14 HB3 0.00 0.00 0.04 -0.04 1.41 1.41 1uwdA8 LEU 15 H 0.00 0.49 -0.25 -0.55 8.37 8.07 1uwdA8 LEU 15 HA -0.00 0.04 0.15 -0.75 4.35 3.79 1uwdA8 LEU 15 HB2 -0.00 0.16 0.19 -0.04 1.64 1.95 1uwdA8 LEU 15 HB3 -0.01 -0.21 0.15 -0.04 1.64 1.53 1uwdA8 LEU 15 HG -0.00 0.11 0.06 -0.04 1.64 1.77 1uwdA8 LEU 15 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.81 1uwdA8 LEU 15 HD23 -0.01 -0.02 0.04 -0.04 0.89 0.86 1uwdA8 LYS 16 H 0.00 0.37 -0.59 -0.55 8.42 7.65 1uwdA8 LYS 16 HA 0.00 -0.14 0.51 -0.75 4.32 3.94 1uwdA8 LYS 16 HB2 0.00 0.23 0.04 -0.04 1.87 2.10 1uwdA8 LYS 16 HB3 0.00 -0.04 0.18 -0.04 1.79 1.89 1uwdA8 LYS 16 HG2 0.00 -0.09 0.01 -0.04 1.46 1.34 1uwdA8 LYS 16 HG3 0.00 0.10 0.01 -0.04 1.46 1.53 1uwdA8 LYS 16 HD2 0.00 0.05 0.01 -0.04 1.69 1.71 1uwdA8 LYS 16 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 1uwdA8 LYS 16 HE2 0.01 0.03 -0.20 -0.04 2.99 2.78 1uwdA8 LYS 16 HE3 0.01 -0.04 -0.16 -0.04 2.99 2.76 1uwdA8 ASN 17 H -0.00 0.20 -0.76 -0.55 8.53 7.43 1uwdA8 ASN 17 HA 0.00 0.11 0.64 -0.75 4.76 4.75 1uwdA8 ASN 17 HB2 0.00 0.23 -0.04 -0.04 2.88 3.04 1uwdA8 ASN 17 HB3 0.00 -0.06 0.05 -0.04 2.79 2.74 1uwdA8 ASN 17 HD21 0.00 0.47 -0.04 -0.04 7.03 7.42 1uwdA8 ASN 17 HD22 0.00 0.00 -0.07 -0.04 7.74 7.63 1uwdA8 VAL 18 H -0.00 0.20 0.02 -0.55 8.24 7.91 1uwdA8 VAL 18 HA 0.01 0.19 0.62 -0.75 4.13 4.19 1uwdA8 VAL 18 HB -0.00 0.02 0.27 -0.04 2.12 2.37 1uwdA8 VAL 18 HG13 0.00 -0.02 -0.14 -0.04 0.97 0.77 1uwdA8 VAL 18 HG23 0.00 0.05 -0.11 -0.04 0.95 0.86 1uwdA8 ILE 19 H 0.01 0.37 -0.03 -0.55 8.25 8.05 1uwdA8 ILE 19 HA -0.01 -0.02 0.21 -0.75 4.18 3.61 1uwdA8 ILE 19 HB -0.02 0.03 -0.04 -0.04 1.89 1.81 1uwdA8 ILE 19 HG12 -0.01 0.03 -0.27 -0.04 1.49 1.20 1uwdA8 ILE 19 HG13 -0.02 0.07 -0.11 -0.04 1.21 1.11 1uwdA8 ILE 19 HG23 -0.04 0.02 -0.51 -0.04 0.93 0.36 1uwdA8 ILE 19 HD13 -0.01 0.01 -0.21 -0.04 0.88 0.62 1uwdA8 ASP 20 H -0.01 0.60 0.28 -0.55 8.40 8.72 1uwdA8 ASP 20 HA 0.05 0.04 0.57 -0.75 4.63 4.53 1uwdA8 ASP 20 HB2 -0.04 0.25 0.27 -0.04 2.71 3.15 1uwdA8 ASP 20 HB3 -0.02 -0.20 0.08 -0.04 2.70 2.52 1uwdA8 PHE 21 H 0.25 0.19 0.18 -0.55 8.34 8.41 1uwdA8 PHE 21 HA 0.00 0.15 0.33 -0.75 4.62 4.35 1uwdA8 PHE 21 HB2 -0.01 -0.06 0.13 -0.04 3.15 3.17 1uwdA8 PHE 21 HB3 -0.00 0.03 -0.11 -0.04 3.06 2.94 1uwdA8 PHE 21 HD2 0.00 0.02 -0.01 -0.04 7.28 7.25 1uwdA8 PHE 21 HE2 0.00 0.02 -0.01 -0.04 7.38 7.35 1uwdA8 PHE 21 HZ 0.00 0.02 -0.01 -0.04 7.32 7.29 1uwdA8 GLU 22 H 0.11 -0.06 -0.40 -0.55 8.60 7.70 1uwdA8 GLU 22 HA 0.08 0.07 0.30 -0.75 4.29 3.98 1uwdA8 GLU 22 HB2 0.00 -0.10 0.08 -0.04 2.09 2.03 1uwdA8 GLU 22 HB3 -0.02 0.03 0.04 -0.04 1.99 2.00 1uwdA8 GLU 22 HG2 0.01 -0.08 0.07 -0.04 2.34 2.30 1uwdA8 GLU 22 HG3 -0.04 -0.03 0.04 -0.04 2.34 2.26 1uwdA8 LEU 23 H 0.02 -0.08 -0.08 -0.55 8.37 7.68 1uwdA8 LEU 23 HA 0.15 0.25 0.81 -0.75 4.35 4.81 1uwdA8 LEU 23 HB2 -0.05 -0.13 0.01 -0.04 1.64 1.43 1uwdA8 LEU 23 HB3 0.16 0.06 -0.04 -0.04 1.64 1.78 1uwdA8 LEU 23 HG -0.32 0.02 -0.06 -0.04 1.64 1.25 1uwdA8 LEU 23 HD13 0.19 0.06 -0.10 -0.04 0.93 1.04 1uwdA8 LEU 23 HD23 -0.07 -0.04 -0.11 -0.04 0.89 0.63 1uwdA8 GLY 24 H 0.01 0.02 0.07 -0.55 8.43 7.99 1uwdA8 GLY 24 HA2 0.00 0.19 0.73 -0.51 4.01 4.43 1uwdA8 GLY 24 HA3 -0.05 0.06 0.20 -0.51 4.01 3.71 1uwdA8 LEU 25 H -0.01 0.03 0.16 -0.55 8.37 8.00 1uwdA8 LEU 25 HA 0.00 0.17 0.75 -0.75 4.35 4.51 1uwdA8 LEU 25 HB2 -0.06 -0.08 0.02 -0.04 1.64 1.48 1uwdA8 LEU 25 HB3 -0.03 0.05 -0.04 -0.04 1.64 1.58 1uwdA8 LEU 25 HG -0.07 0.01 -0.09 -0.04 1.64 1.45 1uwdA8 LEU 25 HD13 0.04 0.04 -0.00 -0.04 0.93 0.97 1uwdA8 LEU 25 HD23 0.02 0.01 -0.37 -0.04 0.89 0.51 1uwdA8 ASP 26 H -0.00 0.21 0.12 -0.55 8.40 8.17 1uwdA8 ASP 26 HA -0.01 0.26 0.58 -0.75 4.63 4.70 1uwdA8 ASP 26 HB2 -0.00 -0.02 0.11 -0.04 2.71 2.75 1uwdA8 ASP 26 HB3 -0.01 0.01 0.06 -0.04 2.70 2.72 1uwdA8 VAL 27 H -0.03 0.48 0.31 -0.55 8.24 8.45 1uwdA8 VAL 27 HA -0.08 0.05 0.40 -0.75 4.13 3.75 1uwdA8 VAL 27 HB -0.08 -0.02 0.10 -0.04 2.12 2.08 1uwdA8 VAL 27 HG13 -0.07 0.04 0.12 -0.04 0.97 1.02 1uwdA8 VAL 27 HG23 -0.03 0.05 0.09 -0.04 0.95 1.02 1uwdA8 VAL 28 H -0.01 0.16 -0.28 -0.55 8.24 7.56 1uwdA8 VAL 28 HA 0.00 0.08 0.48 -0.75 4.13 3.94 1uwdA8 VAL 28 HB 0.00 -0.01 -0.04 -0.04 2.12 2.04 1uwdA8 VAL 28 HG13 0.01 0.03 -0.05 -0.04 0.97 0.92 1uwdA8 VAL 28 HG23 -0.00 0.09 -0.11 -0.04 0.95 0.88 1uwdA8 SER 29 H -0.00 0.02 -0.31 -0.55 8.46 7.62 1uwdA8 SER 29 HA 0.02 0.12 0.46 -0.75 4.49 4.33 1uwdA8 SER 29 HB2 -0.00 0.08 0.13 -0.04 3.95 4.12 1uwdA8 SER 29 HB3 0.01 0.00 0.03 -0.04 3.93 3.93 1uwdA8 LEU 30 H -0.00 0.46 -0.12 -0.55 8.37 8.16 1uwdA8 LEU 30 HA 0.09 0.00 0.30 -0.75 4.35 4.00 1uwdA8 LEU 30 HB2 -0.07 -0.04 0.05 -0.04 1.64 1.54 1uwdA8 LEU 30 HB3 -0.10 0.02 -0.13 -0.04 1.64 1.38 1uwdA8 LEU 30 HG -0.05 -0.02 -0.05 -0.04 1.64 1.48 1uwdA8 LEU 30 HD13 -0.14 -0.02 -0.10 -0.04 0.93 0.63 1uwdA8 LEU 30 HD23 -0.13 0.00 -0.02 -0.04 0.89 0.71 1uwdA8 GLY 31 H 0.06 0.20 -0.56 -0.55 8.43 7.57 1uwdA8 GLY 31 HA2 0.14 0.18 0.45 -0.51 4.01 4.26 1uwdA8 GLY 31 HA3 0.08 -0.01 0.28 -0.51 4.01 3.85 1uwdA8 LEU 32 H 0.01 0.26 0.03 -0.55 8.37 8.12 1uwdA8 LEU 32 HA -0.05 0.16 0.37 -0.75 4.35 4.08 1uwdA8 LEU 32 HB2 -0.16 -0.04 0.06 -0.04 1.64 1.46 1uwdA8 LEU 32 HB3 -0.28 -0.01 0.02 -0.04 1.64 1.32 1uwdA8 LEU 32 HG -0.49 0.05 -0.26 -0.04 1.64 0.90 1uwdA8 LEU 32 HD13 -0.29 -0.03 0.04 -0.04 0.93 0.61 1uwdA8 LEU 32 HD23 -1.28 0.03 -0.19 -0.04 0.89 -0.59 1uwdA8 VAL 33 H -0.01 0.00 -0.18 -0.55 8.24 7.51 1uwdA8 VAL 33 HA -0.07 0.02 0.41 -0.75 4.13 3.74 1uwdA8 VAL 33 HB 0.02 0.05 -0.07 -0.04 2.12 2.08 1uwdA8 VAL 33 HG13 0.03 -0.01 -0.18 -0.04 0.97 0.77 1uwdA8 VAL 33 HG23 -0.01 -0.03 -0.06 -0.04 0.95 0.82 1uwdA8 TYR 34 H 0.08 0.55 0.39 -0.55 8.29 8.76 1uwdA8 TYR 34 HA 0.06 0.19 0.86 -0.75 4.56 4.92 1uwdA8 TYR 34 HB2 0.05 -0.03 0.14 -0.04 3.06 3.18 1uwdA8 TYR 34 HB3 0.05 -0.05 0.04 -0.04 2.98 2.98 1uwdA8 TYR 34 HD2 0.07 -0.04 -0.10 -0.04 7.15 7.03 1uwdA8 TYR 34 HE2 0.10 0.09 -0.09 -0.04 6.85 6.90 1uwdA8 ASP 35 H 0.15 0.37 0.38 -0.55 8.40 8.75 1uwdA8 ASP 35 HA 0.07 0.18 0.77 -0.75 4.63 4.90 1uwdA8 ASP 35 HB2 0.09 0.03 -0.24 -0.04 2.71 2.54 1uwdA8 ASP 35 HB3 0.06 -0.05 -0.08 -0.04 2.70 2.59 1uwdA8 ILE 36 H 0.04 0.29 0.13 -0.55 8.25 8.15 1uwdA8 ILE 36 HA 0.03 0.19 0.85 -0.75 4.18 4.50 1uwdA8 ILE 36 HB 0.02 -0.04 0.11 -0.04 1.89 1.93 1uwdA8 ILE 36 HG12 0.03 0.08 -0.29 -0.04 1.49 1.27 1uwdA8 ILE 36 HG13 0.04 -0.04 -0.35 -0.04 1.21 0.82 1uwdA8 ILE 36 HG23 0.02 0.00 -0.05 -0.04 0.93 0.85 1uwdA8 ILE 36 HD13 0.02 0.01 -0.09 -0.04 0.88 0.78 1uwdA8 GLN 37 H 0.02 0.92 0.40 -0.55 8.47 9.26 1uwdA8 GLN 37 HA 0.01 0.11 0.85 -0.75 4.36 4.58 1uwdA8 GLN 37 HB2 0.01 -0.01 0.04 -0.04 2.15 2.14 1uwdA8 GLN 37 HB3 0.02 0.01 -0.00 -0.04 2.02 2.01 1uwdA8 GLN 37 HG2 0.02 0.10 0.05 -0.04 2.40 2.53 1uwdA8 GLN 37 HG3 0.01 -0.04 -0.10 -0.04 2.39 2.23 1uwdA8 GLN 37 HE21 0.02 -0.01 -0.09 -0.04 6.97 6.85 1uwdA8 GLN 37 HE22 0.01 0.01 -0.06 -0.04 7.69 7.61 1uwdA8 ILE 38 H 0.01 0.24 0.13 -0.55 8.25 8.08 1uwdA8 ILE 38 HA 0.01 0.37 0.97 -0.75 4.18 4.77 1uwdA8 ILE 38 HB 0.01 0.04 0.12 -0.04 1.89 2.02 1uwdA8 ILE 38 HG12 0.01 -0.11 -0.33 -0.04 1.49 1.02 1uwdA8 ILE 38 HG13 0.01 -0.16 -0.48 -0.04 1.21 0.54 1uwdA8 ILE 38 HG23 0.00 0.01 -0.30 -0.04 0.93 0.60 1uwdA8 ILE 38 HD13 0.01 0.04 -0.30 -0.04 0.88 0.59 1uwdA8 ASP 39 H 0.01 0.52 0.12 -0.55 8.40 8.50 1uwdA8 ASP 39 HA 0.00 0.14 0.45 -0.75 4.63 4.47 1uwdA8 ASP 39 HB2 0.00 0.13 0.15 -0.04 2.71 2.95 1uwdA8 ASP 39 HB3 0.00 -0.30 0.01 -0.04 2.70 2.37 1uwdA8 ASP 40 H 0.00 0.20 0.21 -0.55 8.40 8.26 1uwdA8 ASP 40 HA 0.00 0.16 0.57 -0.75 4.63 4.60 1uwdA8 ASP 40 HB2 0.00 0.03 0.18 -0.04 2.71 2.88 1uwdA8 ASP 40 HB3 0.00 0.00 0.11 -0.04 2.70 2.77 1uwdA8 GLN 41 H 0.00 -0.05 -0.29 -0.55 8.47 7.59 1uwdA8 GLN 41 HA 0.00 0.23 0.69 -0.75 4.36 4.52 1uwdA8 GLN 41 HB2 0.00 -0.09 0.03 -0.04 2.15 2.05 1uwdA8 GLN 41 HB3 0.00 0.08 0.12 -0.04 2.02 2.17 1uwdA8 GLN 41 HG2 0.00 0.05 0.02 -0.04 2.40 2.43 1uwdA8 GLN 41 HG3 0.00 0.07 -0.06 -0.04 2.39 2.36 1uwdA8 GLN 41 HE21 0.00 -0.14 -0.11 -0.04 6.97 6.69 1uwdA8 GLN 41 HE22 0.00 0.03 0.01 -0.04 7.69 7.69 1uwdA8 ASN 42 H 0.00 0.39 -0.57 -0.55 8.53 7.80 1uwdA8 ASN 42 HA 0.00 0.15 0.24 -0.75 4.76 4.40 1uwdA8 ASN 42 HB2 0.00 0.11 0.19 -0.04 2.88 3.14 1uwdA8 ASN 42 HB3 0.00 -0.08 0.11 -0.04 2.79 2.77 1uwdA8 ASN 42 HD21 0.00 0.61 0.04 -0.04 7.03 7.64 1uwdA8 ASN 42 HD22 0.00 -0.13 -0.21 -0.04 7.74 7.36 1uwdA8 ASN 43 H 0.00 -0.10 -0.39 -0.55 8.53 7.49 1uwdA8 ASN 43 HA 0.00 0.18 0.63 -0.75 4.76 4.81 1uwdA8 ASN 43 HB2 0.00 -0.12 0.08 -0.04 2.88 2.81 1uwdA8 ASN 43 HB3 0.00 0.07 -0.08 -0.04 2.79 2.75 1uwdA8 ASN 43 HD21 0.00 0.17 -0.24 -0.04 7.03 6.92 1uwdA8 ASN 43 HD22 0.00 0.02 -0.07 -0.04 7.74 7.65 1uwdA8 VAL 44 H 0.00 0.65 0.29 -0.55 8.24 8.63 1uwdA8 VAL 44 HA 0.01 0.04 0.72 -0.75 4.13 4.15 1uwdA8 VAL 44 HB 0.00 0.15 0.28 -0.04 2.12 2.51 1uwdA8 VAL 44 HG13 0.00 -0.03 -0.10 -0.04 0.97 0.81 1uwdA8 VAL 44 HG23 0.00 0.03 -0.03 -0.04 0.95 0.91 1uwdA8 LYS 45 H 0.01 0.77 0.35 -0.55 8.42 9.00 1uwdA8 LYS 45 HA 0.01 0.20 1.00 -0.75 4.32 4.77 1uwdA8 LYS 45 HB2 0.01 -0.06 -0.28 -0.04 1.87 1.50 1uwdA8 LYS 45 HB3 0.01 -0.01 0.07 -0.04 1.79 1.82 1uwdA8 LYS 45 HG2 0.01 -0.01 -0.16 -0.04 1.46 1.26 1uwdA8 LYS 45 HG3 0.01 0.11 0.09 -0.04 1.46 1.63 1uwdA8 LYS 45 HD2 0.01 -0.05 -0.07 -0.04 1.69 1.54 1uwdA8 LYS 45 HD3 0.01 0.01 -0.06 -0.04 1.68 1.59 1uwdA8 LYS 45 HE2 0.00 -0.01 -0.08 -0.04 2.99 2.86 1uwdA8 LYS 45 HE3 0.00 -0.04 -0.06 -0.04 2.99 2.85 1uwdA8 VAL 46 H 0.02 0.66 0.37 -0.55 8.24 8.74 1uwdA8 VAL 46 HA 0.03 0.19 1.02 -0.75 4.13 4.62 1uwdA8 VAL 46 HB 0.02 -0.04 0.01 -0.04 2.12 2.06 1uwdA8 VAL 46 HG13 0.03 0.01 -0.03 -0.04 0.97 0.93 1uwdA8 VAL 46 HG23 0.01 0.02 -0.34 -0.04 0.95 0.60 1uwdA8 LEU 47 H 0.07 0.72 0.32 -0.55 8.37 8.92 1uwdA8 LEU 47 HA 0.09 0.12 0.85 -0.75 4.35 4.66 1uwdA8 LEU 47 HB2 0.11 -0.04 0.17 -0.04 1.64 1.83 1uwdA8 LEU 47 HB3 0.23 0.02 0.14 -0.04 1.64 1.99 1uwdA8 LEU 47 HG 0.09 0.03 0.08 -0.04 1.64 1.79 1uwdA8 LEU 47 HD13 0.04 0.02 -0.15 -0.04 0.93 0.81 1uwdA8 LEU 47 HD23 0.02 0.01 -0.02 -0.04 0.89 0.86 1uwdA8 MET 48 H 0.08 0.48 0.14 -0.55 8.47 8.62 1uwdA8 MET 48 HA -0.02 0.17 0.66 -0.75 4.52 4.58 1uwdA8 MET 48 HB2 0.00 -0.07 -0.05 -0.04 2.15 1.99 1uwdA8 MET 48 HB3 -0.01 0.07 0.08 -0.04 2.03 2.12 1uwdA8 MET 48 HG2 -0.11 0.16 -0.10 -0.04 2.63 2.54 1uwdA8 MET 48 HG3 -0.04 -0.06 -0.06 -0.04 2.56 2.35 1uwdA8 MET 48 HE3 -0.10 0.03 0.06 -0.04 2.10 2.05 1uwdA8 THR 49 H -0.07 0.30 0.20 -0.55 8.28 8.15 1uwdA8 THR 49 HA 0.24 -0.03 0.51 -0.75 4.39 4.36 1uwdA8 THR 49 HB 0.30 0.09 -0.15 -0.04 4.32 4.52 1uwdA8 THR 49 HG23 -0.21 0.01 -0.16 -0.04 1.22 0.83 1uwdA8 MET 50 H 0.01 0.46 0.14 -0.55 8.47 8.53 1uwdA8 MET 50 HA -0.30 0.10 0.57 -0.75 4.52 4.14 1uwdA8 MET 50 HB2 0.11 0.04 -0.07 -0.04 2.15 2.19 1uwdA8 MET 50 HB3 -0.11 -0.08 0.10 -0.04 2.03 1.91 1uwdA8 MET 50 HG2 0.07 0.06 -0.20 -0.04 2.63 2.52 1uwdA8 MET 50 HG3 0.10 -0.01 -0.02 -0.04 2.56 2.59 1uwdA8 MET 50 HE3 -0.04 -0.01 -0.02 -0.04 2.10 1.99 1uwdA8 THR 51 H -0.46 0.09 0.11 -0.55 8.28 7.46 1uwdA8 THR 51 HA 0.08 0.07 0.60 -0.75 4.39 4.38 1uwdA8 THR 51 HB -0.48 0.02 0.11 -0.04 4.32 3.93 1uwdA8 THR 51 HG23 -0.14 -0.01 0.07 -0.04 1.22 1.10 1uwdA8 THR 52 H -0.16 0.11 -0.01 -0.55 8.28 7.68 1uwdA8 THR 52 HA -0.25 0.32 0.68 -0.75 4.39 4.38 1uwdA8 THR 52 HB -0.06 0.16 0.07 -0.04 4.32 4.44 1uwdA8 THR 52 HG23 -0.01 0.01 -0.26 -0.04 1.22 0.92 1uwdA8 PRO 53 HA 0.23 0.08 0.52 -0.51 4.44 4.76 1uwdA8 PRO 53 HB2 0.07 0.05 -0.03 -0.04 2.28 2.32 1uwdA8 PRO 53 HB3 0.26 0.04 0.10 -0.04 2.02 2.37 1uwdA8 PRO 53 HG2 0.01 0.07 0.07 -0.04 2.03 2.14 1uwdA8 PRO 53 HG3 -0.08 0.08 0.06 -0.04 2.03 2.05 1uwdA8 PRO 53 HD2 -0.08 0.09 0.20 -0.04 3.68 3.86 1uwdA8 PRO 53 HD3 -0.28 0.24 0.20 -0.04 3.65 3.78 1uwdA8 MET 54 H -0.02 0.08 -0.34 -0.55 8.47 7.64 1uwdA8 MET 54 HA 0.02 0.12 0.13 -0.75 4.52 4.04 1uwdA8 MET 54 HB2 0.01 0.05 0.07 -0.04 2.15 2.24 1uwdA8 MET 54 HB3 0.00 -0.00 0.04 -0.04 2.03 2.02 1uwdA8 MET 54 HG2 -0.01 -0.10 -0.17 -0.04 2.63 2.31 1uwdA8 MET 54 HG3 0.01 0.02 -0.25 -0.04 2.56 2.30 1uwdA8 MET 54 HE3 0.01 -0.00 -0.07 -0.04 2.10 2.00 1uwdA8 CYS 55 H 0.01 0.12 -0.53 -0.55 8.50 7.55 1uwdA8 CYS 55 HA 0.01 0.09 0.29 -0.75 4.58 4.22 1uwdA8 CYS 55 HB2 0.02 -0.03 0.05 -0.04 2.97 2.97 1uwdA8 CYS 55 HB3 0.00 -0.06 0.02 -0.04 2.97 2.89 1uwdA8 PRO 56 HA 0.01 0.24 -0.06 -0.51 4.44 4.12 1uwdA8 PRO 56 HB2 0.02 0.06 -0.01 -0.04 2.28 2.31 1uwdA8 PRO 56 HB3 0.03 0.09 0.10 -0.04 2.02 2.20 1uwdA8 PRO 56 HG2 0.04 -0.02 -0.04 -0.04 2.03 1.97 1uwdA8 PRO 56 HG3 0.08 0.17 -0.01 -0.04 2.03 2.23 1uwdA8 PRO 56 HD2 0.03 -0.03 -0.00 -0.04 3.68 3.64 1uwdA8 PRO 56 HD3 0.03 0.17 0.21 -0.04 3.65 4.01 1uwdA8 LEU 57 H -0.02 0.06 -0.28 -0.55 8.37 7.59 1uwdA8 LEU 57 HA -0.04 0.17 0.52 -0.75 4.35 4.24 1uwdA8 LEU 57 HB2 -0.14 -0.13 0.21 -0.04 1.64 1.54 1uwdA8 LEU 57 HB3 -0.10 0.16 0.15 -0.04 1.64 1.81 1uwdA8 LEU 57 HG -0.10 0.03 -0.29 -0.04 1.64 1.23 1uwdA8 LEU 57 HD13 -0.19 -0.02 -0.05 -0.04 0.93 0.64 1uwdA8 LEU 57 HD23 -0.39 0.03 -0.02 -0.04 0.89 0.47 1uwdA8 ALA 58 H -0.01 0.66 -0.06 -0.55 8.40 8.44 1uwdA8 ALA 58 HA 0.00 -0.05 0.29 -0.75 4.34 3.83 1uwdA8 ALA 58 HB3 0.04 0.07 0.08 -0.04 1.41 1.56 1uwdA8 GLY 59 H -0.02 0.18 -0.18 -0.55 8.43 7.87 1uwdA8 GLY 59 HA2 -0.03 0.10 0.23 -0.51 4.01 3.80 1uwdA8 GLY 59 HA3 -0.03 0.09 0.26 -0.51 4.01 3.82 1uwdA8 MET 60 H -0.05 0.19 -0.37 -0.55 8.47 7.69 1uwdA8 MET 60 HA -0.05 0.09 0.47 -0.75 4.52 4.27 1uwdA8 MET 60 HB2 -0.10 -0.03 0.14 -0.04 2.15 2.12 1uwdA8 MET 60 HB3 -0.14 0.03 0.11 -0.04 2.03 1.99 1uwdA8 MET 60 HG2 -0.10 -0.02 0.02 -0.04 2.63 2.49 1uwdA8 MET 60 HG3 -0.08 0.01 0.05 -0.04 2.56 2.50 1uwdA8 MET 60 HE3 -0.10 0.01 0.01 -0.04 2.10 1.98 1uwdA8 ILE 61 H -0.04 0.48 0.01 -0.55 8.25 8.15 1uwdA8 ILE 61 HA 0.00 0.04 0.45 -0.75 4.18 3.93 1uwdA8 ILE 61 HB -0.01 0.13 0.17 -0.04 1.89 2.14 1uwdA8 ILE 61 HG12 0.06 -0.07 0.10 -0.04 1.49 1.54 1uwdA8 ILE 61 HG13 -0.03 0.24 0.03 -0.04 1.21 1.41 1uwdA8 ILE 61 HG23 0.01 -0.01 0.01 -0.04 0.93 0.90 1uwdA8 ILE 61 HD13 0.04 -0.03 -0.02 -0.04 0.88 0.82 1uwdA8 LEU 62 H -0.02 0.74 -0.06 -0.55 8.37 8.49 1uwdA8 LEU 62 HA -0.02 -0.02 0.36 -0.75 4.35 3.92 1uwdA8 LEU 62 HB2 -0.03 0.08 0.02 -0.04 1.64 1.66 1uwdA8 LEU 62 HB3 -0.04 -0.01 -0.00 -0.04 1.64 1.55 1uwdA8 LEU 62 HG -0.01 0.03 -0.02 -0.04 1.64 1.60 1uwdA8 LEU 62 HD13 -0.05 -0.03 -0.20 -0.04 0.93 0.62 1uwdA8 LEU 62 HD23 -0.03 -0.01 -0.08 -0.04 0.89 0.74 1uwdA8 SER 63 H -0.03 0.21 -0.66 -0.55 8.46 7.43 1uwdA8 SER 63 HA -0.02 0.07 0.79 -0.75 4.49 4.58 1uwdA8 SER 63 HB2 -0.03 0.06 0.15 -0.04 3.95 4.10 1uwdA8 SER 63 HB3 -0.02 0.12 0.22 -0.04 3.93 4.21 1uwdA8 ASP 64 H -0.01 0.63 0.12 -0.55 8.40 8.59 1uwdA8 ASP 64 HA 0.00 0.03 0.20 -0.75 4.63 4.12 1uwdA8 ASP 64 HB2 0.01 0.06 0.17 -0.04 2.71 2.91 1uwdA8 ASP 64 HB3 0.02 0.01 0.09 -0.04 2.70 2.78 1uwdA8 ALA 65 H -0.01 0.46 -0.26 -0.55 8.40 8.05 1uwdA8 ALA 65 HA -0.01 0.02 0.48 -0.75 4.34 4.09 1uwdA8 ALA 65 HB3 -0.02 0.01 0.05 -0.04 1.41 1.42 1uwdA8 GLU 66 H -0.01 0.34 -0.08 -0.55 8.60 8.31 1uwdA8 GLU 66 HA -0.01 -0.03 0.39 -0.75 4.29 3.88 1uwdA8 GLU 66 HB2 -0.02 0.09 0.20 -0.04 2.09 2.32 1uwdA8 GLU 66 HB3 -0.01 0.09 0.11 -0.04 1.99 2.14 1uwdA8 GLU 66 HG2 -0.01 -0.03 0.02 -0.04 2.34 2.28 1uwdA8 GLU 66 HG3 -0.01 -0.06 0.06 -0.04 2.34 2.28 1uwdA8 GLU 67 H -0.01 0.68 -0.32 -0.55 8.60 8.41 1uwdA8 GLU 67 HA -0.00 0.02 0.29 -0.75 4.29 3.84 1uwdA8 GLU 67 HB2 -0.01 -0.04 -0.09 -0.04 2.09 1.91 1uwdA8 GLU 67 HB3 -0.00 0.04 -0.16 -0.04 1.99 1.83 1uwdA8 GLU 67 HG2 0.00 0.05 -0.14 -0.04 2.34 2.20 1uwdA8 GLU 67 HG3 -0.00 -0.02 -0.00 -0.04 2.34 2.28 1uwdA8 ALA 68 H -0.00 0.34 -0.47 -0.55 8.40 7.72 1uwdA8 ALA 68 HA 0.00 0.10 0.67 -0.75 4.34 4.36 1uwdA8 ALA 68 HB3 0.00 0.03 0.07 -0.04 1.41 1.46 1uwdA8 ILE 69 H -0.00 0.66 0.14 -0.55 8.25 8.50 1uwdA8 ILE 69 HA -0.00 -0.01 0.42 -0.75 4.18 3.84 1uwdA8 ILE 69 HB -0.00 0.08 0.19 -0.04 1.89 2.12 1uwdA8 ILE 69 HG12 -0.00 -0.05 0.03 -0.04 1.49 1.42 1uwdA8 ILE 69 HG13 -0.00 0.09 0.05 -0.04 1.21 1.31 1uwdA8 ILE 69 HG23 -0.00 -0.02 -0.05 -0.04 0.93 0.82 1uwdA8 ILE 69 HD13 -0.01 -0.04 -0.22 -0.04 0.88 0.57 1uwdA8 LYS 70 H -0.00 0.59 -0.21 -0.55 8.42 8.24 1uwdA8 LYS 70 HA -0.00 0.07 0.47 -0.75 4.32 4.10 1uwdA8 LYS 70 HB2 -0.00 -0.02 0.08 -0.04 1.87 1.89 1uwdA8 LYS 70 HB3 -0.00 -0.01 0.04 -0.04 1.79 1.77 1uwdA8 LYS 70 HG2 -0.00 0.04 -0.05 -0.04 1.46 1.40 1uwdA8 LYS 70 HG3 -0.00 -0.00 -0.19 -0.04 1.46 1.22 1uwdA8 LYS 70 HD2 -0.00 -0.03 -0.06 -0.04 1.69 1.55 1uwdA8 LYS 70 HD3 -0.01 -0.03 -0.05 -0.04 1.68 1.56 1uwdA8 LYS 70 HE2 -0.01 0.12 -0.25 -0.04 2.99 2.80 1uwdA8 LYS 70 HE3 -0.01 -0.09 -0.45 -0.04 2.99 2.41 1uwdA8 LYS 71 H -0.00 0.57 -0.60 -0.55 8.42 7.84 1uwdA8 LYS 71 HA 0.00 0.11 0.74 -0.75 4.32 4.41 1uwdA8 LYS 71 HB2 0.00 0.09 0.04 -0.04 1.87 1.96 1uwdA8 LYS 71 HB3 0.00 -0.08 0.11 -0.04 1.79 1.78 1uwdA8 LYS 71 HG2 0.00 0.01 0.01 -0.04 1.46 1.44 1uwdA8 LYS 71 HG3 0.00 -0.06 0.13 -0.04 1.46 1.49 1uwdA8 LYS 71 HD2 0.00 -0.08 0.06 -0.04 1.69 1.63 1uwdA8 LYS 71 HD3 0.00 0.00 -0.04 -0.04 1.68 1.61 1uwdA8 LYS 71 HE2 0.00 0.07 0.11 -0.04 2.99 3.13 1uwdA8 LYS 71 HE3 0.00 -0.09 0.03 -0.04 2.99 2.89 1uwdA8 ILE 72 H 0.00 0.39 -0.21 -0.55 8.25 7.88 1uwdA8 ILE 72 HA 0.00 0.13 0.31 -0.75 4.18 3.87 1uwdA8 ILE 72 HB 0.00 -0.02 0.21 -0.04 1.89 2.04 1uwdA8 ILE 72 HG12 0.00 0.00 -0.02 -0.04 1.49 1.43 1uwdA8 ILE 72 HG13 0.00 0.17 0.13 -0.04 1.21 1.47 1uwdA8 ILE 72 HG23 0.00 -0.01 0.04 -0.04 0.93 0.93 1uwdA8 ILE 72 HD13 0.00 -0.05 -0.06 -0.04 0.88 0.73 1uwdA8 GLU 73 H 0.00 0.50 -0.84 -0.55 8.60 7.71 1uwdA8 GLU 73 HA 0.00 0.05 0.13 -0.75 4.29 3.71 1uwdA8 GLU 73 HB2 0.00 -0.04 0.05 -0.04 2.09 2.06 1uwdA8 GLU 73 HB3 0.00 0.12 0.06 -0.04 1.99 2.13 1uwdA8 GLU 73 HG2 0.00 -0.05 -0.21 -0.04 2.34 2.04 1uwdA8 GLU 73 HG3 0.00 0.04 -0.55 -0.04 2.34 1.79 1uwdA8 GLY 74 H 0.00 0.02 0.19 -0.55 8.43 8.09 1uwdA8 GLY 74 HA2 0.00 0.29 -0.02 -0.51 4.01 3.77 1uwdA8 GLY 74 HA3 0.00 0.00 0.62 -0.51 4.01 4.12 1uwdA8 VAL 75 H 0.00 0.50 0.12 -0.55 8.24 8.31 1uwdA8 VAL 75 HA 0.00 0.11 0.59 -0.75 4.13 4.08 1uwdA8 VAL 75 HB 0.00 0.00 0.15 -0.04 2.12 2.23 1uwdA8 VAL 75 HG13 -0.00 -0.04 -0.13 -0.04 0.97 0.76 1uwdA8 VAL 75 HG23 -0.00 -0.00 -0.03 -0.04 0.95 0.87 1uwdA8 ASN 76 H 0.00 0.42 0.53 -0.55 8.53 8.93 1uwdA8 ASN 76 HA -0.00 -0.01 0.34 -0.75 4.76 4.34 1uwdA8 ASN 76 HB2 0.00 0.07 0.16 -0.04 2.88 3.07 1uwdA8 ASN 76 HB3 0.00 -0.06 0.04 -0.04 2.79 2.72 1uwdA8 ASN 76 HD21 -0.00 -0.09 -0.26 -0.04 7.03 6.64 1uwdA8 ASN 76 HD22 -0.00 -0.08 -0.14 -0.04 7.74 7.47 1uwdA8 ASN 77 H -0.00 0.26 -0.09 -0.55 8.53 8.15 1uwdA8 ASN 77 HA -0.00 0.16 0.56 -0.75 4.76 4.73 1uwdA8 ASN 77 HB2 -0.00 0.07 -0.19 -0.04 2.88 2.73 1uwdA8 ASN 77 HB3 -0.00 -0.11 -0.08 -0.04 2.79 2.56 1uwdA8 ASN 77 HD21 -0.00 -0.07 -0.16 -0.04 7.03 6.76 1uwdA8 ASN 77 HD22 -0.00 0.03 -0.12 -0.04 7.74 7.60 1uwdA8 VAL 78 H -0.00 0.24 0.07 -0.55 8.24 8.00 1uwdA8 VAL 78 HA -0.00 0.19 0.81 -0.75 4.13 4.38 1uwdA8 VAL 78 HB -0.01 0.01 0.13 -0.04 2.12 2.21 1uwdA8 VAL 78 HG13 -0.01 -0.01 -0.05 -0.04 0.97 0.86 1uwdA8 VAL 78 HG23 -0.00 0.01 -0.30 -0.04 0.95 0.61 1uwdA8 GLU 79 H 0.00 0.84 0.21 -0.55 8.60 9.10 1uwdA8 GLU 79 HA -0.00 0.18 0.75 -0.75 4.29 4.46 1uwdA8 GLU 79 HB2 0.00 -0.02 0.14 -0.04 2.09 2.18 1uwdA8 GLU 79 HB3 0.00 0.01 0.09 -0.04 1.99 2.05 1uwdA8 GLU 79 HG2 -0.00 0.04 -0.39 -0.04 2.34 1.95 1uwdA8 GLU 79 HG3 0.00 -0.01 -0.28 -0.04 2.34 2.01 1uwdA8 VAL 80 H -0.01 0.28 -0.16 -0.55 8.24 7.81 1uwdA8 VAL 80 HA 0.00 0.03 0.79 -0.75 4.13 4.20 1uwdA8 VAL 80 HB -0.01 0.03 0.10 -0.04 2.12 2.20 1uwdA8 VAL 80 HG13 -0.01 -0.00 -0.15 -0.04 0.97 0.76 1uwdA8 VAL 80 HG23 -0.01 -0.02 -0.08 -0.04 0.95 0.80 1uwdA8 GLU 81 H 0.02 0.60 0.31 -0.55 8.60 8.98 1uwdA8 GLU 81 HA -0.01 0.10 0.77 -0.75 4.29 4.40 1uwdA8 GLU 81 HB2 0.02 0.03 0.14 -0.04 2.09 2.23 1uwdA8 GLU 81 HB3 0.05 -0.04 0.30 -0.04 1.99 2.26 1uwdA8 GLU 81 HG2 0.04 -0.01 -0.03 -0.04 2.34 2.30 1uwdA8 GLU 81 HG3 0.04 -0.02 -0.37 -0.04 2.34 1.96 1uwdA8 LEU 82 H -0.03 0.23 0.08 -0.55 8.37 8.09 1uwdA8 LEU 82 HA 0.01 0.17 0.66 -0.75 4.35 4.43 1uwdA8 LEU 82 HB2 -0.13 0.03 -0.07 -0.04 1.64 1.44 1uwdA8 LEU 82 HB3 -0.22 -0.01 0.14 -0.04 1.64 1.50 1uwdA8 LEU 82 HG -0.67 0.01 -0.24 -0.04 1.64 0.70 1uwdA8 LEU 82 HD13 0.03 -0.00 -0.18 -0.04 0.93 0.73 1uwdA8 LEU 82 HD23 -0.57 -0.00 -0.08 -0.04 0.89 0.20 1uwdA8 THR 83 H 0.17 0.77 0.22 -0.55 8.28 8.89 1uwdA8 THR 83 HA 0.12 0.04 0.78 -0.75 4.39 4.57 1uwdA8 THR 83 HB 0.36 0.07 0.14 -0.04 4.32 4.85 1uwdA8 THR 83 HG23 0.06 -0.02 -0.00 -0.04 1.22 1.22 1uwdA8 PHE 84 H 0.23 0.17 0.16 -0.55 8.34 8.35 1uwdA8 PHE 84 HA 0.07 0.26 0.73 -0.75 4.62 4.93 1uwdA8 PHE 84 HB2 0.03 -0.00 0.02 -0.04 3.15 3.15 1uwdA8 PHE 84 HB3 0.03 0.03 0.00 -0.04 3.06 3.08 1uwdA8 PHE 84 HD2 0.02 0.04 -0.30 -0.04 7.28 7.01 1uwdA8 PHE 84 HE2 -0.02 -0.05 -0.10 -0.04 7.38 7.17 1uwdA8 PHE 84 HZ -0.03 -0.02 -0.13 -0.04 7.32 7.11 1uwdA8 ASP 85 H 0.15 -0.05 0.04 -0.55 8.40 7.99 1uwdA8 ASP 85 HA 0.07 0.04 0.55 -0.75 4.63 4.54 1uwdA8 ASP 85 HB2 0.03 0.06 -0.06 -0.04 2.71 2.70 1uwdA8 ASP 85 HB3 0.04 -0.02 0.08 -0.04 2.70 2.76 1uwdA8 PRO 86 HA 0.03 0.09 0.32 -0.51 4.44 4.37 1uwdA8 PRO 86 HB2 0.02 0.22 -0.09 -0.04 2.28 2.39 1uwdA8 PRO 86 HB3 -0.07 -0.06 -0.00 -0.04 2.02 1.84 1uwdA8 PRO 86 HG2 0.27 0.13 -0.14 -0.04 2.03 2.25 1uwdA8 PRO 86 HG3 -0.14 -0.04 -0.06 -0.04 2.03 1.75 1uwdA8 PRO 86 HD2 0.16 -0.01 -0.53 -0.04 3.68 3.26 1uwdA8 PRO 86 HD3 0.04 0.01 0.01 -0.04 3.65 3.67 1uwdA8 PRO 87 HA 0.11 0.10 0.72 -0.51 4.44 4.85 1uwdA8 PRO 87 HB2 0.04 -0.01 -0.06 -0.04 2.28 2.21 1uwdA8 PRO 87 HB3 0.04 0.01 0.11 -0.04 2.02 2.14 1uwdA8 PRO 87 HG2 0.03 0.05 0.08 -0.04 2.03 2.15 1uwdA8 PRO 87 HG3 0.02 0.00 0.08 -0.04 2.03 2.09 1uwdA8 PRO 87 HD2 0.04 0.06 0.23 -0.04 3.68 3.97 1uwdA8 PRO 87 HD3 0.03 0.17 0.22 -0.04 3.65 4.04 1uwdA8 TRP 88 H 0.30 0.14 0.09 -0.55 7.97 7.95 1uwdA8 TRP 88 HA 0.08 0.14 0.39 -0.75 4.62 4.48 1uwdA8 TRP 88 HB2 -0.07 0.07 -0.04 -0.04 3.23 3.15 1uwdA8 TRP 88 HB3 -0.05 -0.02 0.13 -0.04 3.23 3.26 1uwdA8 TRP 88 HD1 -0.26 0.10 -0.11 -0.04 7.22 6.90 1uwdA8 TRP 88 HE1 -0.10 0.50 -0.28 -0.04 10.20 10.28 1uwdA8 TRP 88 HE3 -0.06 0.06 0.00 -0.04 7.59 7.55 1uwdA8 TRP 88 HZ2 -0.08 0.30 -0.07 -0.04 7.44 7.56 1uwdA8 TRP 88 HZ3 -0.06 -0.02 -0.01 -0.04 7.13 6.99 1uwdA8 TRP 88 HH2 -0.09 0.00 0.04 -0.04 7.19 7.10 1uwdA8 THR 89 H -1.10 0.04 -0.07 -0.55 8.28 6.60 1uwdA8 THR 89 HA -0.42 0.03 0.22 -0.75 4.39 3.47 1uwdA8 THR 89 HB -0.52 0.06 0.09 -0.04 4.32 3.91 1uwdA8 THR 89 HG23 -0.30 -0.04 -0.06 -0.04 1.22 0.77 1uwdA8 PRO 90 HA -0.70 0.06 0.47 -0.51 4.44 3.75 1uwdA8 PRO 90 HB2 -0.14 0.05 0.05 -0.04 2.28 2.19 1uwdA8 PRO 90 HB3 -0.02 0.03 0.10 -0.04 2.02 2.10 1uwdA8 PRO 90 HG2 -0.05 0.08 0.09 -0.04 2.03 2.10 1uwdA8 PRO 90 HG3 0.08 0.03 0.10 -0.04 2.03 2.20 1uwdA8 PRO 90 HD2 -0.25 0.15 0.19 -0.04 3.68 3.72 1uwdA8 PRO 90 HD3 -0.21 0.11 0.17 -0.04 3.65 3.67 1uwdA8 GLU 91 H -0.37 0.08 -0.38 -0.55 8.60 7.38 1uwdA8 GLU 91 HA -0.13 0.06 0.09 -0.75 4.29 3.55 1uwdA8 GLU 91 HB2 -0.13 0.07 0.00 -0.04 2.09 2.00 1uwdA8 GLU 91 HB3 -0.09 0.01 0.07 -0.04 1.99 1.93 1uwdA8 GLU 91 HG2 -0.17 0.03 -0.01 -0.04 2.34 2.15 1uwdA8 GLU 91 HG3 -0.10 0.03 0.00 -0.04 2.34 2.23 1uwdA8 ARG 92 H -0.47 0.30 -0.66 -0.55 8.46 7.07 1uwdA8 ARG 92 HA -0.11 -0.02 0.51 -0.75 4.34 3.97 1uwdA8 ARG 92 HB2 -0.09 0.02 0.14 -0.04 1.90 1.93 1uwdA8 ARG 92 HB3 0.08 -0.01 0.16 -0.04 1.80 1.99 1uwdA8 ARG 92 HG2 -0.41 -0.17 0.03 -0.04 1.67 1.08 1uwdA8 ARG 92 HG3 -0.56 -0.02 0.02 -0.04 1.67 1.06 1uwdA8 ARG 92 HD2 0.04 0.06 0.11 -0.04 3.22 3.39 1uwdA8 ARG 92 HD3 -0.07 -0.11 0.04 -0.04 3.22 3.04 1uwdA8 MET 93 H -0.03 0.22 -0.13 -0.55 8.47 7.97 1uwdA8 MET 93 HA 0.06 0.19 0.29 -0.75 4.52 4.30 1uwdA8 MET 93 HB2 -0.01 0.02 0.02 -0.04 2.15 2.14 1uwdA8 MET 93 HB3 -0.01 -0.17 0.06 -0.04 2.03 1.86 1uwdA8 MET 93 HG2 0.13 -0.05 0.08 -0.04 2.63 2.75 1uwdA8 MET 93 HG3 0.25 0.16 0.15 -0.04 2.56 3.08 1uwdA8 MET 93 HE3 -0.03 0.01 -0.03 -0.04 2.10 2.01 1uwdA8 SER 94 H 0.01 0.04 0.14 -0.55 8.46 8.11 1uwdA8 SER 94 HA 0.01 0.21 0.49 -0.75 4.49 4.45 1uwdA8 SER 94 HB2 0.02 -0.06 0.15 -0.04 3.95 4.02 1uwdA8 SER 94 HB3 0.02 -0.11 0.08 -0.04 3.93 3.88 1uwdA8 PRO 95 HA 0.01 0.15 0.27 -0.51 4.44 4.35 1uwdA8 PRO 95 HB2 0.01 0.02 0.01 -0.04 2.28 2.28 1uwdA8 PRO 95 HB3 0.00 0.10 0.13 -0.04 2.02 2.21 1uwdA8 PRO 95 HG2 0.01 -0.03 0.08 -0.04 2.03 2.05 1uwdA8 PRO 95 HG3 0.01 0.08 0.09 -0.04 2.03 2.17 1uwdA8 PRO 95 HD2 0.01 0.05 0.25 -0.04 3.68 3.94 1uwdA8 PRO 95 HD3 0.00 0.26 0.24 -0.04 3.65 4.12 1uwdA8 GLU 96 H 0.03 0.12 -0.28 -0.55 8.60 7.92 1uwdA8 GLU 96 HA 0.04 0.12 0.48 -0.75 4.29 4.18 1uwdA8 GLU 96 HB2 0.05 0.04 0.05 -0.04 2.09 2.19 1uwdA8 GLU 96 HB3 0.03 0.03 0.07 -0.04 1.99 2.08 1uwdA8 GLU 96 HG2 0.05 -0.05 -0.02 -0.04 2.34 2.27 1uwdA8 GLU 96 HG3 0.09 0.03 -0.16 -0.04 2.34 2.26 1uwdA8 LEU 97 H 0.06 0.37 -0.25 -0.55 8.37 8.01 1uwdA8 LEU 97 HA 0.34 0.03 0.31 -0.75 4.35 4.27 1uwdA8 LEU 97 HB2 -0.00 0.26 0.04 -0.04 1.64 1.90 1uwdA8 LEU 97 HB3 -0.13 -0.00 -0.06 -0.04 1.64 1.41 1uwdA8 LEU 97 HG 0.22 -0.00 -0.04 -0.04 1.64 1.77 1uwdA8 LEU 97 HD13 0.04 -0.05 0.01 -0.04 0.93 0.89 1uwdA8 LEU 97 HD23 -0.36 0.01 -0.05 -0.04 0.89 0.44 1uwdA8 ARG 98 H 0.05 0.29 -0.32 -0.55 8.46 7.92 1uwdA8 ARG 98 HA 0.04 -0.03 0.26 -0.75 4.34 3.85 1uwdA8 ARG 98 HB2 0.02 0.15 0.08 -0.04 1.90 2.11 1uwdA8 ARG 98 HB3 0.01 0.02 0.04 -0.04 1.80 1.83 1uwdA8 ARG 98 HG2 -0.02 -0.05 -0.08 -0.04 1.67 1.48 1uwdA8 ARG 98 HG3 0.00 0.10 -0.09 -0.04 1.67 1.65 1uwdA8 ARG 98 HD2 -0.01 -0.03 -0.00 -0.04 3.22 3.13 1uwdA8 ARG 98 HD3 -0.03 -0.06 -0.03 -0.04 3.22 3.06 1uwdA8 GLU 99 H 0.06 0.22 -0.38 -0.55 8.60 7.95 1uwdA8 GLU 99 HA 0.04 0.13 0.69 -0.75 4.29 4.39 1uwdA8 GLU 99 HB2 0.04 0.05 0.12 -0.04 2.09 2.25 1uwdA8 GLU 99 HB3 0.02 0.01 -0.05 -0.04 1.99 1.93 1uwdA8 GLU 99 HG2 0.02 0.02 -0.03 -0.04 2.34 2.31 1uwdA8 GLU 99 HG3 0.02 0.04 -0.00 -0.04 2.34 2.35 1uwdA8 LYS 100 H 0.10 0.53 0.08 -0.55 8.42 8.57 1uwdA8 LYS 100 HA 0.00 0.02 0.29 -0.75 4.32 3.88 1uwdA8 LYS 100 HB2 0.06 0.01 0.08 -0.04 1.87 1.98 1uwdA8 LYS 100 HB3 0.21 -0.12 0.07 -0.04 1.79 1.91 1uwdA8 LYS 100 HG2 -0.23 0.05 -0.23 -0.04 1.46 1.01 1uwdA8 LYS 100 HG3 -0.06 -0.01 -0.01 -0.04 1.46 1.34 1uwdA8 LYS 100 HD2 0.04 -0.04 -0.08 -0.04 1.69 1.58 1uwdA8 LYS 100 HD3 0.14 -0.04 -0.11 -0.04 1.68 1.62 1uwdA8 LYS 100 HE2 -0.18 0.04 -0.06 -0.04 2.99 2.74 1uwdA8 LYS 100 HE3 -0.05 -0.01 -0.04 -0.04 2.99 2.85 1uwdA8 PHE 101 H 0.39 0.45 -0.00 -0.55 8.34 8.63 1uwdA8 PHE 101 HA 0.01 0.08 0.67 -0.75 4.62 4.63 1uwdA8 PHE 101 HB2 0.02 0.07 -0.01 -0.04 3.15 3.19 1uwdA8 PHE 101 HB3 0.02 -0.00 -0.12 -0.04 3.06 2.92 1uwdA8 PHE 101 HD2 0.02 -0.01 0.02 -0.04 7.28 7.27 1uwdA8 PHE 101 HE2 0.01 -0.01 -0.04 -0.04 7.38 7.31 1uwdA8 PHE 101 HZ 0.00 0.05 -0.11 -0.04 7.32 7.22 1uwdA8 GLY 102 H 0.17 0.12 -0.34 -0.55 8.43 7.84 1uwdA8 GLY 102 HA2 0.06 0.10 0.73 -0.51 4.01 4.39 1uwdA8 GLY 102 HA3 0.06 0.16 0.36 -0.51 4.01 4.08 1uwdA8 VAL 103 H 0.06 0.60 0.17 -0.55 8.24 8.52 1uwdA8 VAL 103 HA 0.04 0.14 0.48 -0.75 4.13 4.04 1uwdA8 VAL 103 HB 0.01 0.01 0.07 -0.04 2.12 2.17 1uwdA8 VAL 103 HG13 -0.02 -0.01 -0.04 -0.04 0.97 0.86 1uwdA8 VAL 103 HG23 0.02 0.01 -0.14 -0.04 0.95 0.80