============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 4 0.840 1.963 13.613 32.847 -99.200 -91.000 HIS 13 0.900 28.131 1.295 25.543 -99.200 -91.000 TRP 16 1.040 26.293 0.650 20.996 -99.200 -91.000 TRP6 16 1.020 24.613 1.518 19.651 -99.200 -91.000 PHE 19 1.000 26.935 -1.933 14.954 -99.200 -91.000 TYR 27 0.840 35.698 -1.122 5.356 -99.200 -91.000 HIS 32 0.900 32.588 -5.111 4.736 -99.200 -91.000 TRP 96 1.040 37.224 13.751 13.518 -99.200 -91.000 TRP6 96 1.020 35.882 12.162 12.483 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wrsR2 GLN 4 HA -0.05 -0.01 0.18 -0.75 4.36 3.72 1wrsR2 GLN 4 HB2 -0.01 -0.06 0.04 -0.04 2.15 2.08 1wrsR2 GLN 4 HB3 -0.02 0.01 -0.09 -0.04 2.02 1.88 1wrsR2 GLN 4 HG2 -0.04 0.00 0.03 -0.04 2.40 2.36 1wrsR2 GLN 4 HG3 -0.02 -0.01 0.04 -0.04 2.39 2.35 1wrsR2 GLN 4 HE21 -0.01 0.02 -0.03 -0.04 6.97 6.91 1wrsR2 GLN 4 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 1wrsR2 SER 5 H 0.01 0.13 0.08 -0.55 8.46 8.13 1wrsR2 SER 5 HA 0.06 0.01 0.40 -0.75 4.49 4.20 1wrsR2 SER 5 HB2 0.02 -0.01 0.16 -0.04 3.95 4.08 1wrsR2 SER 5 HB3 0.04 -0.02 -0.02 -0.04 3.93 3.89 1wrsR2 PRO 6 HA 0.11 0.01 0.42 -0.51 4.44 4.47 1wrsR2 PRO 6 HB2 0.04 0.02 -0.18 -0.04 2.28 2.12 1wrsR2 PRO 6 HB3 0.04 -0.00 0.03 -0.04 2.02 2.05 1wrsR2 PRO 6 HG2 0.01 0.04 -0.01 -0.04 2.03 2.03 1wrsR2 PRO 6 HG3 0.02 0.00 0.02 -0.04 2.03 2.04 1wrsR2 PRO 6 HD2 0.01 0.20 -0.06 -0.04 3.68 3.79 1wrsR2 PRO 6 HD3 0.02 0.03 0.14 -0.04 3.65 3.80 1wrsR2 TYR 7 H 0.24 0.08 0.14 -0.55 8.29 8.19 1wrsR2 TYR 7 HA -0.00 0.13 0.66 -0.75 4.56 4.60 1wrsR2 TYR 7 HB2 -0.00 -0.06 0.18 -0.04 3.06 3.14 1wrsR2 TYR 7 HB3 -0.00 0.04 -0.02 -0.04 2.98 2.95 1wrsR2 TYR 7 HD2 -0.00 0.05 -0.04 -0.04 7.15 7.12 1wrsR2 TYR 7 HE2 -0.00 -0.00 0.01 -0.04 6.85 6.81 1wrsR2 SER 8 H -0.09 0.17 0.16 -0.55 8.46 8.16 1wrsR2 SER 8 HA 0.02 0.05 0.45 -0.75 4.49 4.25 1wrsR2 SER 8 HB2 -0.02 -0.01 0.05 -0.04 3.95 3.93 1wrsR2 SER 8 HB3 -0.05 0.06 0.13 -0.04 3.93 4.03 1wrsR2 ALA 9 H 0.01 0.11 0.01 -0.55 8.40 7.99 1wrsR2 ALA 9 HA 0.01 -0.01 0.48 -0.75 4.34 4.07 1wrsR2 ALA 9 HB3 0.04 0.03 -0.05 -0.04 1.41 1.39 1wrsR2 ALA 10 H 0.00 0.06 0.08 -0.55 8.40 8.00 1wrsR2 ALA 10 HA 0.00 0.07 0.46 -0.75 4.34 4.12 1wrsR2 ALA 10 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 1wrsR2 MET 11 H -0.00 0.04 0.12 -0.55 8.47 8.08 1wrsR2 MET 11 HA -0.01 0.18 0.55 -0.75 4.52 4.49 1wrsR2 MET 11 HB2 -0.01 0.03 -0.05 -0.04 2.15 2.08 1wrsR2 MET 11 HB3 -0.01 -0.01 0.13 -0.04 2.03 2.10 1wrsR2 MET 11 HG2 -0.00 -0.04 0.09 -0.04 2.63 2.63 1wrsR2 MET 11 HG3 -0.00 0.04 0.03 -0.04 2.56 2.58 1wrsR2 MET 11 HE3 -0.00 0.00 -0.00 -0.04 2.10 2.06 1wrsR2 ALA 12 H -0.01 0.14 0.11 -0.55 8.40 8.09 1wrsR2 ALA 12 HA -0.02 0.08 0.62 -0.75 4.34 4.26 1wrsR2 ALA 12 HB3 -0.03 0.01 0.08 -0.04 1.41 1.43 1wrsR2 GLU 13 H -0.02 0.17 0.16 -0.55 8.60 8.36 1wrsR2 GLU 13 HA -0.02 0.11 0.37 -0.75 4.29 4.01 1wrsR2 GLU 13 HB2 -0.03 -0.09 0.05 -0.04 2.09 1.98 1wrsR2 GLU 13 HB3 -0.02 0.01 -0.02 -0.04 1.99 1.93 1wrsR2 GLU 13 HG2 -0.01 0.04 -0.01 -0.04 2.34 2.32 1wrsR2 GLU 13 HG3 -0.02 0.03 0.11 -0.04 2.34 2.42 1wrsR2 GLN 14 H -0.04 -0.01 -0.16 -0.55 8.47 7.71 1wrsR2 GLN 14 HA -0.08 -0.01 0.29 -0.75 4.36 3.80 1wrsR2 GLN 14 HB2 -0.04 0.22 -0.02 -0.04 2.15 2.28 1wrsR2 GLN 14 HB3 -0.06 -0.02 0.01 -0.04 2.02 1.91 1wrsR2 GLN 14 HG2 -0.06 -0.01 -0.07 -0.04 2.40 2.22 1wrsR2 GLN 14 HG3 -0.04 -0.06 -0.51 -0.04 2.39 1.74 1wrsR2 GLN 14 HE21 -0.03 -0.00 -0.01 -0.04 6.97 6.88 1wrsR2 GLN 14 HE22 -0.03 -0.06 -0.02 -0.04 7.69 7.54 1wrsR2 ARG 15 H -0.11 0.09 0.01 -0.55 8.46 7.90 1wrsR2 ARG 15 HA -0.03 0.09 0.68 -0.75 4.34 4.33 1wrsR2 ARG 15 HB2 -0.15 0.04 0.12 -0.04 1.90 1.87 1wrsR2 ARG 15 HB3 -0.01 -0.05 0.03 -0.04 1.80 1.72 1wrsR2 ARG 15 HG2 -0.07 -0.07 0.01 -0.04 1.67 1.50 1wrsR2 ARG 15 HG3 -0.03 0.05 -0.01 -0.04 1.67 1.64 1wrsR2 ARG 15 HD2 -0.03 0.08 -0.63 -0.04 3.22 2.60 1wrsR2 ARG 15 HD3 -0.02 0.02 -0.12 -0.04 3.22 3.06 1wrsR2 HIS 16 H 0.03 0.03 0.27 -0.55 8.41 8.20 1wrsR2 HIS 16 HA -0.30 0.17 0.67 -0.75 4.63 4.42 1wrsR2 HIS 16 HB2 -0.17 0.06 -0.34 -0.04 3.26 2.77 1wrsR2 HIS 16 HB3 -0.04 0.04 -0.06 -0.04 3.20 3.10 1wrsR2 HIS 16 HD2 -0.35 0.05 0.03 -0.04 6.97 6.65 1wrsR2 HIS 16 HE1 0.10 0.02 0.03 -0.04 7.75 7.86 1wrsR2 GLN 17 H 0.07 -0.07 0.21 -0.55 8.47 8.13 1wrsR2 GLN 17 HA 0.09 0.25 0.67 -0.75 4.36 4.62 1wrsR2 GLN 17 HB2 0.06 0.00 0.25 -0.04 2.15 2.43 1wrsR2 GLN 17 HB3 0.06 0.01 0.16 -0.04 2.02 2.22 1wrsR2 GLN 17 HG2 0.06 0.04 0.03 -0.04 2.40 2.49 1wrsR2 GLN 17 HG3 0.07 0.04 0.03 -0.04 2.39 2.48 1wrsR2 GLN 17 HE21 0.04 0.01 0.01 -0.04 6.97 6.99 1wrsR2 GLN 17 HE22 0.03 0.03 0.02 -0.04 7.69 7.73 1wrsR2 GLU 18 H 0.09 0.17 0.13 -0.55 8.60 8.44 1wrsR2 GLU 18 HA 0.08 0.10 0.35 -0.75 4.29 4.06 1wrsR2 GLU 18 HB2 0.12 0.01 -0.04 -0.04 2.09 2.14 1wrsR2 GLU 18 HB3 0.07 0.08 0.08 -0.04 1.99 2.18 1wrsR2 GLU 18 HG2 0.06 0.00 0.14 -0.04 2.34 2.50 1wrsR2 GLU 18 HG3 0.07 -0.06 0.12 -0.04 2.34 2.42 1wrsR2 TRP 19 H 0.26 -0.11 -0.94 -0.55 7.97 6.63 1wrsR2 TRP 19 HA 0.02 0.07 0.26 -0.75 4.62 4.23 1wrsR2 TRP 19 HB2 -0.05 -0.03 -0.21 -0.04 3.23 2.90 1wrsR2 TRP 19 HB3 -0.18 -0.00 -0.27 -0.04 3.23 2.74 1wrsR2 TRP 19 HD1 -0.46 0.05 -0.12 -0.04 7.22 6.65 1wrsR2 TRP 19 HE1 0.01 0.02 -0.06 -0.04 10.20 10.13 1wrsR2 TRP 19 HE3 -0.06 -0.08 -0.07 -0.04 7.59 7.34 1wrsR2 TRP 19 HZ2 0.05 0.02 -0.03 -0.04 7.44 7.43 1wrsR2 TRP 19 HZ3 -0.10 -0.02 -0.03 -0.04 7.13 6.94 1wrsR2 TRP 19 HH2 -0.03 0.01 -0.03 -0.04 7.19 7.10 1wrsR2 LEU 20 H 0.21 0.35 -0.18 -0.55 8.37 8.20 1wrsR2 LEU 20 HA 0.02 -0.00 0.34 -0.75 4.35 3.96 1wrsR2 LEU 20 HB2 0.02 0.14 0.25 -0.04 1.64 2.00 1wrsR2 LEU 20 HB3 0.06 0.07 0.12 -0.04 1.64 1.85 1wrsR2 LEU 20 HG 0.02 -0.06 0.16 -0.04 1.64 1.72 1wrsR2 LEU 20 HD13 0.11 -0.00 0.06 -0.04 0.93 1.05 1wrsR2 LEU 20 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.79 1wrsR2 ARG 21 H 0.08 0.25 -0.95 -0.55 8.46 7.28 1wrsR2 ARG 21 HA 0.00 0.02 0.49 -0.75 4.34 4.10 1wrsR2 ARG 21 HB2 0.06 0.05 0.25 -0.04 1.90 2.22 1wrsR2 ARG 21 HB3 0.03 -0.04 0.04 -0.04 1.80 1.79 1wrsR2 ARG 21 HG2 0.07 0.12 -0.02 -0.04 1.67 1.79 1wrsR2 ARG 21 HG3 0.05 -0.06 0.03 -0.04 1.67 1.64 1wrsR2 ARG 21 HD2 0.02 -0.00 -0.03 -0.04 3.22 3.18 1wrsR2 ARG 21 HD3 0.03 -0.02 -0.17 -0.04 3.22 3.02 1wrsR2 PHE 22 H 0.13 0.38 0.16 -0.55 8.34 8.45 1wrsR2 PHE 22 HA -0.08 -0.04 0.38 -0.75 4.62 4.13 1wrsR2 PHE 22 HB2 -0.12 0.04 0.19 -0.04 3.15 3.21 1wrsR2 PHE 22 HB3 -0.21 0.11 0.21 -0.04 3.06 3.13 1wrsR2 PHE 22 HD2 -0.42 0.06 -0.01 -0.04 7.28 6.87 1wrsR2 PHE 22 HE2 -0.37 -0.01 -0.06 -0.04 7.38 6.90 1wrsR2 PHE 22 HZ -0.20 -0.01 -0.06 -0.04 7.32 7.01 1wrsR2 VAL 23 H -0.20 0.25 -1.00 -0.55 8.24 6.73 1wrsR2 VAL 23 HA -0.85 0.02 0.43 -0.75 4.13 2.97 1wrsR2 VAL 23 HB -0.18 0.17 0.13 -0.04 2.12 2.20 1wrsR2 VAL 23 HG13 -0.19 -0.01 -0.13 -0.04 0.97 0.60 1wrsR2 VAL 23 HG23 -0.35 0.04 -0.10 -0.04 0.95 0.50 1wrsR2 ASP 24 H -0.13 0.54 0.20 -0.55 8.40 8.46 1wrsR2 ASP 24 HA -0.08 -0.02 0.39 -0.75 4.63 4.17 1wrsR2 ASP 24 HB2 -0.04 0.06 0.22 -0.04 2.71 2.91 1wrsR2 ASP 24 HB3 -0.05 0.01 0.22 -0.04 2.70 2.84 1wrsR2 LEU 25 H -0.10 0.38 -0.31 -0.55 8.37 7.79 1wrsR2 LEU 25 HA -0.04 0.03 0.44 -0.75 4.35 4.03 1wrsR2 LEU 25 HB2 -0.06 0.05 0.02 -0.04 1.64 1.61 1wrsR2 LEU 25 HB3 -0.03 -0.03 0.01 -0.04 1.64 1.56 1wrsR2 LEU 25 HG -0.06 0.18 -0.13 -0.04 1.64 1.58 1wrsR2 LEU 25 HD13 0.00 -0.00 -0.05 -0.04 0.93 0.84 1wrsR2 LEU 25 HD23 -0.02 -0.00 -0.06 -0.04 0.89 0.77 1wrsR2 LEU 26 H -0.23 0.45 -0.03 -0.55 8.37 8.02 1wrsR2 LEU 26 HA -0.04 -0.14 0.41 -0.75 4.35 3.82 1wrsR2 LEU 26 HB2 -0.49 0.34 0.27 -0.04 1.64 1.72 1wrsR2 LEU 26 HB3 -0.32 0.01 0.03 -0.04 1.64 1.31 1wrsR2 LEU 26 HG -0.01 -0.06 0.08 -0.04 1.64 1.61 1wrsR2 LEU 26 HD13 -0.06 0.01 0.02 -0.04 0.93 0.86 1wrsR2 LEU 26 HD23 0.04 -0.03 0.12 -0.04 0.89 0.98 1wrsR2 LYS 27 H -0.13 0.37 -0.93 -0.55 8.42 7.18 1wrsR2 LYS 27 HA -0.09 0.07 0.61 -0.75 4.32 4.14 1wrsR2 LYS 27 HB2 -0.12 0.04 -0.12 -0.04 1.87 1.63 1wrsR2 LYS 27 HB3 -0.07 0.13 0.10 -0.04 1.79 1.91 1wrsR2 LYS 27 HG2 -0.05 -0.02 -0.10 -0.04 1.46 1.25 1wrsR2 LYS 27 HG3 -0.07 -0.02 0.04 -0.04 1.46 1.37 1wrsR2 LYS 27 HD2 -0.04 -0.03 -0.03 -0.04 1.69 1.55 1wrsR2 LYS 27 HD3 -0.06 -0.01 -0.07 -0.04 1.68 1.49 1wrsR2 LYS 27 HE2 -0.03 0.05 -0.03 -0.04 2.99 2.93 1wrsR2 LYS 27 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.87 1wrsR2 ASN 28 H -0.04 0.44 0.08 -0.55 8.53 8.46 1wrsR2 ASN 28 HA -0.00 0.18 0.84 -0.75 4.76 5.03 1wrsR2 ASN 28 HB2 -0.02 0.02 0.03 -0.04 2.88 2.88 1wrsR2 ASN 28 HB3 -0.01 0.03 0.06 -0.04 2.79 2.83 1wrsR2 ASN 28 HD21 -0.00 0.07 0.10 -0.04 7.03 7.15 1wrsR2 ASN 28 HD22 0.00 -0.01 0.07 -0.04 7.74 7.76 1wrsR2 ALA 29 H 0.01 0.35 -0.05 -0.55 8.40 8.16 1wrsR2 ALA 29 HA 0.03 0.14 0.58 -0.75 4.34 4.34 1wrsR2 ALA 29 HB3 0.06 0.04 -0.04 -0.04 1.41 1.43 1wrsR2 TYR 30 H 0.11 0.30 -0.03 -0.55 8.29 8.11 1wrsR2 TYR 30 HA -0.34 -0.04 0.35 -0.75 4.56 3.78 1wrsR2 TYR 30 HB2 -0.14 0.12 0.12 -0.04 3.06 3.12 1wrsR2 TYR 30 HB3 -0.10 0.05 -0.03 -0.04 2.98 2.85 1wrsR2 TYR 30 HD2 -0.20 0.01 -0.13 -0.04 7.15 6.79 1wrsR2 TYR 30 HE2 -0.12 0.01 -0.02 -0.04 6.85 6.69 1wrsR2 GLN 31 H 0.10 0.10 -0.62 -0.55 8.47 7.51 1wrsR2 GLN 31 HA 0.08 0.06 0.39 -0.75 4.36 4.14 1wrsR2 GLN 31 HB2 0.04 0.05 0.04 -0.04 2.15 2.24 1wrsR2 GLN 31 HB3 0.03 0.03 -0.03 -0.04 2.02 2.01 1wrsR2 GLN 31 HG2 0.07 -0.02 0.01 -0.04 2.40 2.41 1wrsR2 GLN 31 HG3 0.03 0.02 0.02 -0.04 2.39 2.41 1wrsR2 GLN 31 HE21 0.02 -0.01 0.01 -0.04 6.97 6.95 1wrsR2 GLN 31 HE22 0.02 -0.00 0.01 -0.04 7.69 7.67 1wrsR2 ASN 32 H 0.02 0.24 0.02 -0.55 8.53 8.27 1wrsR2 ASN 32 HA 0.00 0.10 0.53 -0.75 4.76 4.65 1wrsR2 ASN 32 HB2 0.02 -0.08 0.08 -0.04 2.88 2.86 1wrsR2 ASN 32 HB3 0.01 -0.01 0.10 -0.04 2.79 2.84 1wrsR2 ASN 32 HD21 0.01 0.05 -0.05 -0.04 7.03 6.99 1wrsR2 ASN 32 HD22 0.01 -0.00 -0.01 -0.04 7.74 7.69 1wrsR2 ASP 33 H 0.00 0.42 -0.48 -0.55 8.40 7.79 1wrsR2 ASP 33 HA 0.14 -0.01 0.24 -0.75 4.63 4.24 1wrsR2 ASP 33 HB2 -0.01 0.08 -0.42 -0.04 2.71 2.32 1wrsR2 ASP 33 HB3 0.00 0.04 0.38 -0.04 2.70 3.08 1wrsR2 LEU 34 H 0.10 0.23 -0.18 -0.55 8.37 7.97 1wrsR2 LEU 34 HA -0.02 0.24 0.67 -0.75 4.35 4.49 1wrsR2 LEU 34 HB2 0.03 -0.04 0.03 -0.04 1.64 1.62 1wrsR2 LEU 34 HB3 0.01 -0.01 -0.08 -0.04 1.64 1.51 1wrsR2 LEU 34 HG 0.00 0.02 -0.05 -0.04 1.64 1.57 1wrsR2 LEU 34 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.86 1wrsR2 LEU 34 HD23 0.00 0.00 -0.38 -0.04 0.89 0.47 1wrsR2 HIS 35 H 0.28 0.03 -0.26 -0.55 8.41 7.91 1wrsR2 HIS 35 HA -0.01 0.06 0.27 -0.75 4.63 4.19 1wrsR2 HIS 35 HB2 0.03 0.09 0.03 -0.04 3.26 3.37 1wrsR2 HIS 35 HB3 0.02 -0.11 0.05 -0.04 3.20 3.12 1wrsR2 HIS 35 HD2 -0.00 0.03 -0.13 -0.04 6.97 6.82 1wrsR2 HIS 35 HE1 -0.24 0.11 -0.01 -0.04 7.75 7.57 1wrsR2 LEU 36 H -0.78 0.14 -0.59 -0.55 8.37 6.60 1wrsR2 LEU 36 HA -0.25 0.08 0.44 -0.75 4.35 3.87 1wrsR2 LEU 36 HB2 -0.44 0.07 0.04 -0.04 1.64 1.27 1wrsR2 LEU 36 HB3 -0.19 0.04 -0.04 -0.04 1.64 1.40 1wrsR2 LEU 36 HG -0.50 -0.05 -0.06 -0.04 1.64 0.99 1wrsR2 LEU 36 HD13 -0.12 0.02 -0.02 -0.04 0.93 0.77 1wrsR2 LEU 36 HD23 -0.08 -0.00 -0.03 -0.04 0.89 0.74 1wrsR2 PRO 37 HA -0.05 0.06 0.33 -0.51 4.44 4.27 1wrsR2 PRO 37 HB2 -0.04 0.04 -0.07 -0.04 2.28 2.18 1wrsR2 PRO 37 HB3 -0.04 0.02 0.09 -0.04 2.02 2.05 1wrsR2 PRO 37 HG2 -0.05 0.06 0.11 -0.04 2.03 2.11 1wrsR2 PRO 37 HG3 -0.06 0.07 0.08 -0.04 2.03 2.08 1wrsR2 PRO 37 HD2 -0.19 -0.12 -0.22 -0.04 3.68 3.11 1wrsR2 PRO 37 HD3 -0.14 0.14 0.09 -0.04 3.65 3.70 1wrsR2 LEU 38 H -0.06 0.31 -0.73 -0.55 8.37 7.35 1wrsR2 LEU 38 HA -0.01 0.10 0.56 -0.75 4.35 4.25 1wrsR2 LEU 38 HB2 0.00 0.05 -0.02 -0.04 1.64 1.63 1wrsR2 LEU 38 HB3 0.01 -0.08 -0.07 -0.04 1.64 1.46 1wrsR2 LEU 38 HG -0.01 0.04 -0.13 -0.04 1.64 1.50 1wrsR2 LEU 38 HD13 0.00 -0.04 -0.26 -0.04 0.93 0.58 1wrsR2 LEU 38 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.78 1wrsR2 LEU 39 H -0.02 0.49 -0.08 -0.55 8.37 8.21 1wrsR2 LEU 39 HA 0.06 -0.02 0.37 -0.75 4.35 4.00 1wrsR2 LEU 39 HB2 -0.03 0.21 0.35 -0.04 1.64 2.13 1wrsR2 LEU 39 HB3 0.01 -0.05 -0.06 -0.04 1.64 1.50 1wrsR2 LEU 39 HG 0.07 -0.06 0.01 -0.04 1.64 1.62 1wrsR2 LEU 39 HD13 0.10 -0.01 0.05 -0.04 0.93 1.03 1wrsR2 LEU 39 HD23 0.08 -0.04 -0.12 -0.04 0.89 0.77 1wrsR2 ASN 40 H -0.02 0.36 -0.48 -0.55 8.53 7.85 1wrsR2 ASN 40 HA -0.00 0.05 0.33 -0.75 4.76 4.39 1wrsR2 ASN 40 HB2 -0.01 0.14 -0.04 -0.04 2.88 2.93 1wrsR2 ASN 40 HB3 -0.01 -0.05 0.10 -0.04 2.79 2.80 1wrsR2 ASN 40 HD21 -0.03 -0.05 -0.08 -0.04 7.03 6.83 1wrsR2 ASN 40 HD22 -0.02 -0.01 -0.03 -0.04 7.74 7.64 1wrsR2 LEU 41 H 0.01 0.42 -0.99 -0.55 8.37 7.27 1wrsR2 LEU 41 HA 0.01 0.16 0.92 -0.75 4.35 4.68 1wrsR2 LEU 41 HB2 0.02 0.01 0.25 -0.04 1.64 1.88 1wrsR2 LEU 41 HB3 0.01 -0.08 0.05 -0.04 1.64 1.58 1wrsR2 LEU 41 HG -0.00 0.13 -0.01 -0.04 1.64 1.72 1wrsR2 LEU 41 HD13 -0.00 -0.03 0.00 -0.04 0.93 0.87 1wrsR2 LEU 41 HD23 -0.00 0.01 -0.14 -0.04 0.89 0.72 1wrsR2 MET 42 H 0.04 0.34 0.13 -0.55 8.47 8.43 1wrsR2 MET 42 HA 0.03 0.11 0.62 -0.75 4.52 4.53 1wrsR2 MET 42 HB2 0.11 -0.06 0.25 -0.04 2.15 2.41 1wrsR2 MET 42 HB3 0.07 -0.04 0.12 -0.04 2.03 2.15 1wrsR2 MET 42 HG2 0.19 0.06 -0.02 -0.04 2.63 2.83 1wrsR2 MET 42 HG3 0.25 -0.05 0.13 -0.04 2.56 2.85 1wrsR2 MET 42 HE3 0.04 -0.04 -0.22 -0.04 2.10 1.85 1wrsR2 LEU 43 H 0.01 0.49 -0.96 -0.55 8.37 7.36 1wrsR2 LEU 43 HA -0.04 -0.01 0.55 -0.75 4.35 4.09 1wrsR2 LEU 43 HB2 0.03 0.00 -0.23 -0.04 1.64 1.41 1wrsR2 LEU 43 HB3 0.01 0.13 -0.04 -0.04 1.64 1.70 1wrsR2 LEU 43 HG -0.03 -0.26 0.14 -0.04 1.64 1.44 1wrsR2 LEU 43 HD13 -0.04 0.04 0.06 -0.04 0.93 0.95 1wrsR2 LEU 43 HD23 0.02 0.00 -0.05 -0.04 0.89 0.82 1wrsR2 THR 44 H -0.02 -0.02 0.07 -0.55 8.28 7.77 1wrsR2 THR 44 HA -0.00 0.35 0.88 -0.75 4.39 4.87 1wrsR2 THR 44 HB -0.01 -0.24 0.16 -0.04 4.32 4.19 1wrsR2 THR 44 HG23 -0.00 0.04 0.05 -0.04 1.22 1.26 1wrsR2 PRO 45 HA 0.00 0.27 0.84 -0.51 4.44 5.04 1wrsR2 PRO 45 HB2 0.00 0.04 -0.01 -0.04 2.28 2.27 1wrsR2 PRO 45 HB3 -0.00 0.12 0.08 -0.04 2.02 2.18 1wrsR2 PRO 45 HG2 -0.00 0.05 0.11 -0.04 2.03 2.15 1wrsR2 PRO 45 HG3 -0.00 0.14 0.07 -0.04 2.03 2.20 1wrsR2 PRO 45 HD2 -0.00 -0.02 0.29 -0.04 3.68 3.90 1wrsR2 PRO 45 HD3 -0.00 0.25 0.24 -0.04 3.65 4.09 1wrsR2 ASP 46 H -0.00 0.24 0.17 -0.55 8.40 8.26 1wrsR2 ASP 46 HA 0.00 0.11 0.41 -0.75 4.63 4.40 1wrsR2 ASP 46 HB2 -0.00 0.03 0.17 -0.04 2.71 2.87 1wrsR2 ASP 46 HB3 -0.00 0.04 -0.06 -0.04 2.70 2.64 1wrsR2 GLU 47 H -0.00 0.01 -0.66 -0.55 8.60 7.40 1wrsR2 GLU 47 HA -0.00 0.06 0.36 -0.75 4.29 3.96 1wrsR2 GLU 47 HB2 -0.01 0.10 -0.06 -0.04 2.09 2.09 1wrsR2 GLU 47 HB3 -0.01 0.10 -0.05 -0.04 1.99 1.98 1wrsR2 GLU 47 HG2 -0.02 -0.08 -0.05 -0.04 2.34 2.16 1wrsR2 GLU 47 HG3 -0.03 -0.16 0.05 -0.04 2.34 2.15 1wrsR2 ARG 48 H 0.00 0.18 -0.24 -0.55 8.46 7.85 1wrsR2 ARG 48 HA 0.01 0.02 0.31 -0.75 4.34 3.93 1wrsR2 ARG 48 HB2 0.01 0.14 0.14 -0.04 1.90 2.14 1wrsR2 ARG 48 HB3 0.01 0.00 0.02 -0.04 1.80 1.79 1wrsR2 ARG 48 HG2 0.01 -0.06 0.05 -0.04 1.67 1.63 1wrsR2 ARG 48 HG3 0.00 0.06 0.12 -0.04 1.67 1.82 1wrsR2 ARG 48 HD2 0.01 -0.02 0.02 -0.04 3.22 3.19 1wrsR2 ARG 48 HD3 0.01 0.03 -0.01 -0.04 3.22 3.20 1wrsR2 GLU 49 H 0.01 0.24 -0.49 -0.55 8.60 7.81 1wrsR2 GLU 49 HA 0.01 0.09 0.50 -0.75 4.29 4.13 1wrsR2 GLU 49 HB2 0.01 0.01 0.07 -0.04 2.09 2.14 1wrsR2 GLU 49 HB3 0.01 -0.03 0.21 -0.04 1.99 2.14 1wrsR2 GLU 49 HG2 0.01 -0.02 -0.08 -0.04 2.34 2.20 1wrsR2 GLU 49 HG3 0.01 0.01 -0.05 -0.04 2.34 2.27 1wrsR2 ALA 50 H 0.01 0.53 0.15 -0.55 8.40 8.54 1wrsR2 ALA 50 HA 0.01 -0.01 0.40 -0.75 4.34 3.98 1wrsR2 ALA 50 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 1wrsR2 LEU 51 H 0.01 0.60 -0.15 -0.55 8.37 8.29 1wrsR2 LEU 51 HA 0.02 -0.04 0.34 -0.75 4.35 3.92 1wrsR2 LEU 51 HB2 0.01 -0.08 0.05 -0.04 1.64 1.57 1wrsR2 LEU 51 HB3 0.02 0.01 0.06 -0.04 1.64 1.68 1wrsR2 LEU 51 HG 0.03 -0.04 -0.14 -0.04 1.64 1.45 1wrsR2 LEU 51 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.83 1wrsR2 LEU 51 HD23 0.03 0.01 -0.14 -0.04 0.89 0.75 1wrsR2 GLY 52 H 0.02 0.36 -0.11 -0.55 8.43 8.15 1wrsR2 GLY 52 HA2 0.02 -0.01 0.34 -0.51 4.01 3.85 1wrsR2 GLY 52 HA3 0.02 0.10 0.33 -0.51 4.01 3.94 1wrsR2 THR 53 H 0.01 0.41 -0.46 -0.55 8.28 7.70 1wrsR2 THR 53 HA 0.01 0.00 0.38 -0.75 4.39 4.03 1wrsR2 THR 53 HB 0.01 -0.15 0.22 -0.04 4.32 4.37 1wrsR2 THR 53 HG23 0.01 -0.02 0.05 -0.04 1.22 1.23 1wrsR2 ARG 54 H 0.02 0.44 0.14 -0.55 8.46 8.50 1wrsR2 ARG 54 HA 0.02 -0.05 0.36 -0.75 4.34 3.91 1wrsR2 ARG 54 HB2 0.03 0.13 0.09 -0.04 1.90 2.10 1wrsR2 ARG 54 HB3 0.03 -0.02 0.04 -0.04 1.80 1.80 1wrsR2 ARG 54 HG2 0.02 -0.08 0.08 -0.04 1.67 1.65 1wrsR2 ARG 54 HG3 0.02 0.18 0.16 -0.04 1.67 1.99 1wrsR2 ARG 54 HD2 0.03 0.03 -0.03 -0.04 3.22 3.20 1wrsR2 ARG 54 HD3 0.03 -0.03 -0.02 -0.04 3.22 3.16 1wrsR2 VAL 55 H 0.02 0.46 -0.69 -0.55 8.24 7.48 1wrsR2 VAL 55 HA 0.03 0.01 0.57 -0.75 4.13 3.99 1wrsR2 VAL 55 HB 0.03 0.16 0.12 -0.04 2.12 2.38 1wrsR2 VAL 55 HG13 0.03 -0.02 -0.06 -0.04 0.97 0.87 1wrsR2 VAL 55 HG23 0.04 -0.01 -0.06 -0.04 0.95 0.88 1wrsR2 ARG 56 H 0.02 0.82 0.27 -0.55 8.46 9.01 1wrsR2 ARG 56 HA 0.02 0.04 0.61 -0.75 4.34 4.25 1wrsR2 ARG 56 HB2 0.01 -0.07 0.09 -0.04 1.90 1.89 1wrsR2 ARG 56 HB3 0.02 0.21 0.17 -0.04 1.80 2.15 1wrsR2 ARG 56 HG2 0.01 0.00 -0.02 -0.04 1.67 1.62 1wrsR2 ARG 56 HG3 0.01 -0.07 -0.31 -0.04 1.67 1.26 1wrsR2 ARG 56 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.14 1wrsR2 ARG 56 HD3 0.01 -0.04 -0.05 -0.04 3.22 3.10 1wrsR2 ILE 57 H 0.02 0.62 -0.06 -0.55 8.25 8.28 1wrsR2 ILE 57 HA 0.01 0.08 0.51 -0.75 4.18 4.02 1wrsR2 ILE 57 HB 0.01 -0.05 -0.04 -0.04 1.89 1.77 1wrsR2 ILE 57 HG12 0.01 -0.02 -0.21 -0.04 1.49 1.23 1wrsR2 ILE 57 HG13 0.01 -0.06 -0.19 -0.04 1.21 0.94 1wrsR2 ILE 57 HG23 0.01 0.01 -0.19 -0.04 0.93 0.73 1wrsR2 ILE 57 HD13 0.02 0.03 -0.18 -0.04 0.88 0.70 1wrsR2 VAL 58 H 0.02 0.38 -0.24 -0.55 8.24 7.85 1wrsR2 VAL 58 HA 0.02 0.07 0.38 -0.75 4.13 3.85 1wrsR2 VAL 58 HB 0.03 0.14 0.24 -0.04 2.12 2.49 1wrsR2 VAL 58 HG13 0.03 -0.01 -0.16 -0.04 0.97 0.79 1wrsR2 VAL 58 HG23 0.03 -0.04 0.04 -0.04 0.95 0.94 1wrsR2 GLU 59 H 0.02 0.41 -0.12 -0.55 8.60 8.36 1wrsR2 GLU 59 HA 0.01 0.04 0.26 -0.75 4.29 3.85 1wrsR2 GLU 59 HB2 0.01 0.07 0.12 -0.04 2.09 2.25 1wrsR2 GLU 59 HB3 0.01 -0.03 -0.04 -0.04 1.99 1.88 1wrsR2 GLU 59 HG2 0.02 -0.09 0.10 -0.04 2.34 2.33 1wrsR2 GLU 59 HG3 0.02 0.15 0.12 -0.04 2.34 2.59 1wrsR2 GLU 60 H 0.01 0.33 -0.58 -0.55 8.60 7.82 1wrsR2 GLU 60 HA 0.01 -0.04 0.36 -0.75 4.29 3.86 1wrsR2 GLU 60 HB2 0.01 0.23 0.19 -0.04 2.09 2.48 1wrsR2 GLU 60 HB3 0.01 -0.02 -0.01 -0.04 1.99 1.93 1wrsR2 GLU 60 HG2 0.01 -0.08 0.02 -0.04 2.34 2.25 1wrsR2 GLU 60 HG3 0.01 0.00 0.04 -0.04 2.34 2.35 1wrsR2 LEU 61 H 0.01 0.54 -0.12 -0.55 8.37 8.26 1wrsR2 LEU 61 HA 0.01 0.02 0.50 -0.75 4.35 4.13 1wrsR2 LEU 61 HB2 0.01 0.15 0.05 -0.04 1.64 1.81 1wrsR2 LEU 61 HB3 0.01 -0.04 0.12 -0.04 1.64 1.68 1wrsR2 LEU 61 HG 0.01 0.15 0.06 -0.04 1.64 1.82 1wrsR2 LEU 61 HD13 0.01 -0.03 -0.27 -0.04 0.93 0.61 1wrsR2 LEU 61 HD23 0.01 -0.04 -0.07 -0.04 0.89 0.75 1wrsR2 LEU 62 H 0.01 0.36 -0.87 -0.55 8.37 7.32 1wrsR2 LEU 62 HA 0.01 0.13 0.70 -0.75 4.35 4.44 1wrsR2 LEU 62 HB2 0.02 0.12 -0.16 -0.04 1.64 1.57 1wrsR2 LEU 62 HB3 0.01 -0.04 0.06 -0.04 1.64 1.63 1wrsR2 LEU 62 HG 0.01 -0.00 0.03 -0.04 1.64 1.64 1wrsR2 LEU 62 HD13 0.02 -0.01 -0.18 -0.04 0.93 0.73 1wrsR2 LEU 62 HD23 0.03 -0.04 -0.08 -0.04 0.89 0.75 1wrsR2 ARG 63 H 0.01 0.23 -0.34 -0.55 8.46 7.81 1wrsR2 ARG 63 HA -0.00 0.10 0.54 -0.75 4.34 4.23 1wrsR2 ARG 63 HB2 0.00 0.04 0.21 -0.04 1.90 2.11 1wrsR2 ARG 63 HB3 0.00 -0.09 0.06 -0.04 1.80 1.73 1wrsR2 ARG 63 HG2 0.00 0.20 -0.00 -0.04 1.67 1.82 1wrsR2 ARG 63 HG3 0.00 -0.06 0.07 -0.04 1.67 1.64 1wrsR2 ARG 63 HD2 -0.00 0.05 0.02 -0.04 3.22 3.24 1wrsR2 ARG 63 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.13 1wrsR2 GLY 64 H 0.00 0.04 0.00 -0.55 8.43 7.93 1wrsR2 GLY 64 HA2 -0.00 0.26 0.87 -0.51 4.01 4.63 1wrsR2 GLY 64 HA3 -0.00 -0.10 0.33 -0.51 4.01 3.72 1wrsR2 GLU 65 H 0.00 -0.04 0.13 -0.55 8.60 8.15 1wrsR2 GLU 65 HA 0.00 0.24 0.64 -0.75 4.29 4.42 1wrsR2 GLU 65 HB2 0.00 -0.16 0.05 -0.04 2.09 1.94 1wrsR2 GLU 65 HB3 0.00 -0.00 -0.02 -0.04 1.99 1.92 1wrsR2 GLU 65 HG2 0.00 0.22 0.05 -0.04 2.34 2.58 1wrsR2 GLU 65 HG3 0.00 -0.10 -0.56 -0.04 2.34 1.64 1wrsR2 MET 66 H 0.00 -0.00 0.17 -0.55 8.47 8.09 1wrsR2 MET 66 HA 0.00 -0.02 0.37 -0.75 4.52 4.12 1wrsR2 MET 66 HB2 0.00 -0.01 0.19 -0.04 2.15 2.29 1wrsR2 MET 66 HB3 0.00 0.04 0.01 -0.04 2.03 2.04 1wrsR2 MET 66 HG2 0.00 0.03 0.04 -0.04 2.63 2.66 1wrsR2 MET 66 HG3 0.00 -0.13 0.06 -0.04 2.56 2.46 1wrsR2 MET 66 HE3 0.00 0.00 0.05 -0.04 2.10 2.11 1wrsR2 SER 67 H 0.00 0.05 0.06 -0.55 8.46 8.03 1wrsR2 SER 67 HA 0.01 0.05 0.48 -0.75 4.49 4.27 1wrsR2 SER 67 HB2 0.01 -0.07 0.18 -0.04 3.95 4.03 1wrsR2 SER 67 HB3 0.01 0.34 0.03 -0.04 3.93 4.27 1wrsR2 GLN 68 H 0.00 0.00 0.14 -0.55 8.47 8.07 1wrsR2 GLN 68 HA 0.00 0.28 0.92 -0.75 4.36 4.81 1wrsR2 GLN 68 HB2 0.00 0.03 -0.04 -0.04 2.15 2.10 1wrsR2 GLN 68 HB3 0.00 0.07 0.09 -0.04 2.02 2.15 1wrsR2 GLN 68 HG2 0.00 0.01 -0.39 -0.04 2.40 1.98 1wrsR2 GLN 68 HG3 0.00 -0.04 0.04 -0.04 2.39 2.36 1wrsR2 GLN 68 HE21 0.00 0.03 -0.01 -0.04 6.97 6.96 1wrsR2 GLN 68 HE22 0.00 0.02 -0.01 -0.04 7.69 7.67 1wrsR2 ARG 69 H 0.00 -0.04 0.11 -0.55 8.46 7.99 1wrsR2 ARG 69 HA 0.00 0.11 0.46 -0.75 4.34 4.15 1wrsR2 ARG 69 HB2 0.00 -0.03 0.14 -0.04 1.90 1.97 1wrsR2 ARG 69 HB3 0.00 0.08 0.10 -0.04 1.80 1.94 1wrsR2 ARG 69 HG2 0.00 0.04 0.08 -0.04 1.67 1.75 1wrsR2 ARG 69 HG3 0.00 0.00 0.16 -0.04 1.67 1.79 1wrsR2 ARG 69 HD2 0.00 -0.02 0.02 -0.04 3.22 3.19 1wrsR2 ARG 69 HD3 0.00 0.01 0.03 -0.04 3.22 3.22 1wrsR2 GLU 70 H 0.01 0.42 -1.29 -0.55 8.60 7.19 1wrsR2 GLU 70 HA 0.01 0.19 0.60 -0.75 4.29 4.34 1wrsR2 GLU 70 HB2 0.01 -0.04 0.08 -0.04 2.09 2.09 1wrsR2 GLU 70 HB3 0.01 0.04 -0.13 -0.04 1.99 1.87 1wrsR2 GLU 70 HG2 0.01 -0.08 -0.33 -0.04 2.34 1.89 1wrsR2 GLU 70 HG3 0.01 0.05 -0.21 -0.04 2.34 2.15 1wrsR2 LEU 71 H 0.00 0.08 -0.45 -0.55 8.37 7.45 1wrsR2 LEU 71 HA 0.00 0.01 0.42 -0.75 4.35 4.04 1wrsR2 LEU 71 HB2 0.00 0.03 0.07 -0.04 1.64 1.70 1wrsR2 LEU 71 HB3 0.00 -0.02 -0.02 -0.04 1.64 1.56 1wrsR2 LEU 71 HG 0.00 -0.00 0.00 -0.04 1.64 1.60 1wrsR2 LEU 71 HD13 0.00 -0.00 0.01 -0.04 0.93 0.90 1wrsR2 LEU 71 HD23 0.00 -0.01 -0.13 -0.04 0.89 0.71 1wrsR2 LYS 72 H 0.00 0.11 0.16 -0.55 8.42 8.14 1wrsR2 LYS 72 HA 0.01 -0.06 0.37 -0.75 4.32 3.88 1wrsR2 LYS 72 HB2 0.01 0.02 0.08 -0.04 1.87 1.93 1wrsR2 LYS 72 HB3 0.00 0.05 0.11 -0.04 1.79 1.92 1wrsR2 LYS 72 HG2 0.00 0.05 -0.30 -0.04 1.46 1.17 1wrsR2 LYS 72 HG3 0.01 -0.14 -0.17 -0.04 1.46 1.11 1wrsR2 LYS 72 HD2 0.00 0.10 -0.06 -0.04 1.69 1.69 1wrsR2 LYS 72 HD3 0.00 -0.00 -0.08 -0.04 1.68 1.56 1wrsR2 LYS 72 HE2 0.00 0.02 0.04 -0.04 2.99 3.02 1wrsR2 LYS 72 HE3 0.01 -0.17 0.02 -0.04 2.99 2.81 1wrsR2 ASN 73 H 0.00 -0.03 0.07 -0.55 8.53 8.03 1wrsR2 ASN 73 HA 0.00 0.26 0.74 -0.75 4.76 5.01 1wrsR2 ASN 73 HB2 0.00 -0.16 0.26 -0.04 2.88 2.94 1wrsR2 ASN 73 HB3 0.00 0.00 0.20 -0.04 2.79 2.95 1wrsR2 ASN 73 HD21 0.00 -0.09 0.04 -0.04 7.03 6.95 1wrsR2 ASN 73 HD22 0.00 0.06 -0.04 -0.04 7.74 7.72 1wrsR2 GLU 74 H 0.00 -0.15 0.22 -0.55 8.60 8.13 1wrsR2 GLU 74 HA 0.00 0.23 0.71 -0.75 4.29 4.48 1wrsR2 GLU 74 HB2 0.00 0.06 0.05 -0.04 2.09 2.16 1wrsR2 GLU 74 HB3 0.00 0.06 -0.19 -0.04 1.99 1.81 1wrsR2 GLU 74 HG2 0.00 -0.27 0.11 -0.04 2.34 2.14 1wrsR2 GLU 74 HG3 0.00 0.08 -0.25 -0.04 2.34 2.12 1wrsR2 LEU 75 H 0.00 -0.10 0.22 -0.55 8.37 7.95 1wrsR2 LEU 75 HA 0.00 0.28 0.80 -0.75 4.35 4.68 1wrsR2 LEU 75 HB2 0.00 -0.07 0.06 -0.04 1.64 1.60 1wrsR2 LEU 75 HB3 0.00 0.07 0.03 -0.04 1.64 1.70 1wrsR2 LEU 75 HG 0.00 0.05 -0.07 -0.04 1.64 1.58 1wrsR2 LEU 75 HD13 0.00 0.00 -0.02 -0.04 0.93 0.88 1wrsR2 LEU 75 HD23 0.00 0.01 0.06 -0.04 0.89 0.93 1wrsR2 GLY 76 H 0.00 -0.25 0.01 -0.55 8.43 7.65 1wrsR2 GLY 76 HA2 0.01 0.14 0.38 -0.51 4.01 4.02 1wrsR2 GLY 76 HA3 0.01 -0.06 0.31 -0.51 4.01 3.75 1wrsR2 ALA 77 H 0.01 -0.04 -0.26 -0.55 8.40 7.56 1wrsR2 ALA 77 HA 0.01 0.20 0.39 -0.75 4.34 4.19 1wrsR2 ALA 77 HB3 0.01 0.04 -0.04 -0.04 1.41 1.38 1wrsR2 GLY 78 H 0.01 0.22 0.03 -0.55 8.43 8.14 1wrsR2 GLY 78 HA2 0.01 0.13 0.47 -0.51 4.01 4.11 1wrsR2 GLY 78 HA3 0.01 0.07 0.30 -0.51 4.01 3.88 1wrsR2 ILE 79 H 0.01 0.25 0.11 -0.55 8.25 8.06 1wrsR2 ILE 79 HA 0.01 0.09 0.35 -0.75 4.18 3.87 1wrsR2 ILE 79 HB 0.01 0.08 0.13 -0.04 1.89 2.06 1wrsR2 ILE 79 HG12 0.01 0.06 -0.02 -0.04 1.49 1.49 1wrsR2 ILE 79 HG13 0.01 -0.03 -0.26 -0.04 1.21 0.89 1wrsR2 ILE 79 HG23 0.00 -0.02 0.11 -0.04 0.93 0.98 1wrsR2 ILE 79 HD13 0.01 0.00 -0.06 -0.04 0.88 0.79 1wrsR2 ALA 80 H 0.01 0.03 -0.38 -0.55 8.40 7.52 1wrsR2 ALA 80 HA 0.01 0.10 0.46 -0.75 4.34 4.16 1wrsR2 ALA 80 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 1wrsR2 THR 81 H 0.01 0.04 -0.05 -0.55 8.28 7.73 1wrsR2 THR 81 HA 0.01 0.05 0.29 -0.75 4.39 3.99 1wrsR2 THR 81 HB 0.01 -0.06 0.08 -0.04 4.32 4.31 1wrsR2 THR 81 HG23 0.01 0.02 -0.07 -0.04 1.22 1.14 1wrsR2 ILE 82 H 0.01 0.36 -0.45 -0.55 8.25 7.62 1wrsR2 ILE 82 HA 0.01 0.08 0.46 -0.75 4.18 3.98 1wrsR2 ILE 82 HB 0.01 0.04 0.01 -0.04 1.89 1.91 1wrsR2 ILE 82 HG12 0.01 0.06 -0.03 -0.04 1.49 1.49 1wrsR2 ILE 82 HG13 0.01 0.10 0.05 -0.04 1.21 1.32 1wrsR2 ILE 82 HG23 0.01 -0.02 -0.12 -0.04 0.93 0.75 1wrsR2 ILE 82 HD13 0.01 0.01 -0.04 -0.04 0.88 0.81 1wrsR2 THR 83 H 0.01 0.45 -0.01 -0.55 8.28 8.18 1wrsR2 THR 83 HA 0.01 -0.01 0.44 -0.75 4.39 4.08 1wrsR2 THR 83 HB 0.01 -0.07 0.14 -0.04 4.32 4.36 1wrsR2 THR 83 HG23 0.01 -0.01 0.07 -0.04 1.22 1.24 1wrsR2 ARG 84 H 0.01 0.28 -0.03 -0.55 8.46 8.17 1wrsR2 ARG 84 HA 0.01 0.01 0.15 -0.75 4.34 3.75 1wrsR2 ARG 84 HB2 0.02 0.03 -0.03 -0.04 1.90 1.87 1wrsR2 ARG 84 HB3 0.01 -0.05 0.02 -0.04 1.80 1.74 1wrsR2 ARG 84 HG2 0.02 0.16 -0.19 -0.04 1.67 1.62 1wrsR2 ARG 84 HG3 0.02 -0.02 -0.15 -0.04 1.67 1.48 1wrsR2 ARG 84 HD2 0.01 0.04 -0.09 -0.04 3.22 3.14 1wrsR2 ARG 84 HD3 0.01 -0.13 -0.34 -0.04 3.22 2.73 1wrsR2 GLY 85 H 0.01 0.05 -1.37 -0.55 8.43 6.57 1wrsR2 GLY 85 HA2 0.02 0.01 0.36 -0.51 4.01 3.88 1wrsR2 GLY 85 HA3 0.01 0.02 0.28 -0.51 4.01 3.82 1wrsR2 SER 86 H 0.01 0.47 0.17 -0.55 8.46 8.57 1wrsR2 SER 86 HA 0.01 0.21 0.74 -0.75 4.49 4.69 1wrsR2 SER 86 HB2 0.01 0.01 0.09 -0.04 3.95 4.02 1wrsR2 SER 86 HB3 0.01 -0.02 0.12 -0.04 3.93 4.00 1wrsR2 ASN 87 H 0.01 0.53 0.16 -0.55 8.53 8.68 1wrsR2 ASN 87 HA 0.01 0.05 0.41 -0.75 4.76 4.47 1wrsR2 ASN 87 HB2 0.01 0.12 0.08 -0.04 2.88 3.06 1wrsR2 ASN 87 HB3 0.01 -0.06 -0.05 -0.04 2.79 2.65 1wrsR2 ASN 87 HD21 0.01 -0.02 0.02 -0.04 7.03 7.00 1wrsR2 ASN 87 HD22 0.01 -0.01 0.02 -0.04 7.74 7.72 1wrsR2 SER 88 H 0.01 0.19 -1.53 -0.55 8.46 6.59 1wrsR2 SER 88 HA 0.02 -0.08 0.37 -0.75 4.49 4.04 1wrsR2 SER 88 HB2 0.02 0.33 -0.02 -0.04 3.95 4.24 1wrsR2 SER 88 HB3 0.02 -0.06 -0.13 -0.04 3.93 3.72 1wrsR2 LEU 89 H 0.01 0.38 -0.27 -0.55 8.37 7.95 1wrsR2 LEU 89 HA 0.02 0.04 0.30 -0.75 4.35 3.96 1wrsR2 LEU 89 HB2 0.01 -0.07 -0.02 -0.04 1.64 1.52 1wrsR2 LEU 89 HB3 0.01 -0.02 -0.01 -0.04 1.64 1.58 1wrsR2 LEU 89 HG 0.01 0.13 0.15 -0.04 1.64 1.89 1wrsR2 LEU 89 HD13 0.01 -0.00 0.03 -0.04 0.93 0.93 1wrsR2 LEU 89 HD23 0.01 -0.00 0.05 -0.04 0.89 0.91 1wrsR2 LYS 90 H 0.01 0.06 -0.80 -0.55 8.42 7.15 1wrsR2 LYS 90 HA 0.01 0.18 0.89 -0.75 4.32 4.64 1wrsR2 LYS 90 HB2 0.01 0.00 -0.01 -0.04 1.87 1.83 1wrsR2 LYS 90 HB3 0.01 -0.01 0.02 -0.04 1.79 1.76 1wrsR2 LYS 90 HG2 0.01 -0.04 -0.08 -0.04 1.46 1.31 1wrsR2 LYS 90 HG3 0.01 0.14 0.11 -0.04 1.46 1.68 1wrsR2 LYS 90 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 1wrsR2 LYS 90 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1wrsR2 LYS 90 HE2 0.01 0.07 0.05 -0.04 2.99 3.07 1wrsR2 LYS 90 HE3 0.01 -0.04 0.03 -0.04 2.99 2.95 1wrsR2 ALA 91 H 0.01 0.08 0.12 -0.55 8.40 8.07 1wrsR2 ALA 91 HA 0.01 -0.05 0.34 -0.75 4.34 3.88 1wrsR2 ALA 91 HB3 0.01 -0.02 0.08 -0.04 1.41 1.44 1wrsR2 ALA 92 H 0.02 0.39 -0.49 -0.55 8.40 7.77 1wrsR2 ALA 92 HA 0.02 -0.09 0.35 -0.75 4.34 3.87 1wrsR2 ALA 92 HB3 0.03 0.05 -0.03 -0.04 1.41 1.42 1wrsR2 PRO 93 HA 0.01 0.12 0.42 -0.51 4.44 4.48 1wrsR2 PRO 93 HB2 0.02 -0.27 0.02 -0.04 2.28 2.01 1wrsR2 PRO 93 HB3 0.01 0.05 0.16 -0.04 2.02 2.20 1wrsR2 PRO 93 HG2 0.04 -0.02 0.05 -0.04 2.03 2.05 1wrsR2 PRO 93 HG3 0.02 0.06 0.09 -0.04 2.03 2.16 1wrsR2 PRO 93 HD2 0.04 0.11 0.18 -0.04 3.68 3.96 1wrsR2 PRO 93 HD3 0.03 0.16 0.20 -0.04 3.65 4.00 1wrsR2 VAL 94 H 0.01 0.06 0.24 -0.55 8.24 8.00 1wrsR2 VAL 94 HA 0.02 0.32 0.90 -0.75 4.13 4.61 1wrsR2 VAL 94 HB 0.01 -0.05 0.10 -0.04 2.12 2.14 1wrsR2 VAL 94 HG13 0.01 0.01 0.04 -0.04 0.97 0.99 1wrsR2 VAL 94 HG23 0.01 0.04 -0.03 -0.04 0.95 0.93 1wrsR2 GLU 95 H 0.01 0.03 0.15 -0.55 8.60 8.24 1wrsR2 GLU 95 HA 0.02 0.23 0.71 -0.75 4.29 4.49 1wrsR2 GLU 95 HB2 -0.02 0.01 0.04 -0.04 2.09 2.07 1wrsR2 GLU 95 HB3 -0.01 0.06 0.14 -0.04 1.99 2.13 1wrsR2 GLU 95 HG2 0.00 0.06 -0.08 -0.04 2.34 2.29 1wrsR2 GLU 95 HG3 -0.00 -0.07 0.07 -0.04 2.34 2.30 1wrsR2 LEU 96 H 0.03 0.05 -0.39 -0.55 8.37 7.51 1wrsR2 LEU 96 HA 0.06 0.22 0.73 -0.75 4.35 4.60 1wrsR2 LEU 96 HB2 0.02 -0.01 -0.00 -0.04 1.64 1.60 1wrsR2 LEU 96 HB3 0.06 0.11 -0.05 -0.04 1.64 1.72 1wrsR2 LEU 96 HG 0.22 -0.09 -0.06 -0.04 1.64 1.67 1wrsR2 LEU 96 HD13 -0.03 0.01 0.02 -0.04 0.93 0.89 1wrsR2 LEU 96 HD23 0.09 0.03 -0.04 -0.04 0.89 0.94 1wrsR2 ARG 97 H 0.06 0.13 -0.24 -0.55 8.46 7.87 1wrsR2 ARG 97 HA 0.09 0.08 0.36 -0.75 4.34 4.11 1wrsR2 ARG 97 HB2 0.05 0.06 0.08 -0.04 1.90 2.05 1wrsR2 ARG 97 HB3 0.05 0.04 -0.09 -0.04 1.80 1.75 1wrsR2 ARG 97 HG2 0.03 0.09 0.03 -0.04 1.67 1.78 1wrsR2 ARG 97 HG3 0.04 -0.02 0.04 -0.04 1.67 1.69 1wrsR2 ARG 97 HD2 0.05 -0.16 -0.04 -0.04 3.22 3.03 1wrsR2 ARG 97 HD3 0.04 0.18 -0.03 -0.04 3.22 3.37 1wrsR2 GLN 98 H 0.08 0.13 -0.49 -0.55 8.47 7.65 1wrsR2 GLN 98 HA 0.07 0.09 0.34 -0.75 4.36 4.10 1wrsR2 GLN 98 HB2 0.08 0.03 -0.05 -0.04 2.15 2.16 1wrsR2 GLN 98 HB3 0.09 0.02 -0.00 -0.04 2.02 2.08 1wrsR2 GLN 98 HG2 0.04 0.01 0.04 -0.04 2.40 2.45 1wrsR2 GLN 98 HG3 0.04 -0.01 -0.00 -0.04 2.39 2.38 1wrsR2 GLN 98 HE21 0.03 0.02 0.02 -0.04 6.97 7.00 1wrsR2 GLN 98 HE22 0.02 -0.03 0.02 -0.04 7.69 7.66 1wrsR2 TRP 99 H 0.25 0.32 -0.93 -0.55 7.97 7.07 1wrsR2 TRP 99 HA 0.00 0.16 0.75 -0.75 4.62 4.77 1wrsR2 TRP 99 HB2 0.01 0.03 0.07 -0.04 3.23 3.29 1wrsR2 TRP 99 HB3 0.01 0.00 0.21 -0.04 3.23 3.40 1wrsR2 TRP 99 HD1 0.00 0.03 0.00 -0.04 7.22 7.21 1wrsR2 TRP 99 HE1 -0.00 0.01 -0.03 -0.04 10.20 10.13 1wrsR2 TRP 99 HE3 0.00 -0.01 -0.03 -0.04 7.59 7.51 1wrsR2 TRP 99 HZ2 -0.01 0.01 -0.04 -0.04 7.44 7.36 1wrsR2 TRP 99 HZ3 0.00 0.02 -0.04 -0.04 7.13 7.07 1wrsR2 TRP 99 HH2 -0.01 0.02 -0.03 -0.04 7.19 7.12 1wrsR2 LEU 100 H 0.33 0.46 0.15 -0.55 8.37 8.76 1wrsR2 LEU 100 HA -0.16 -0.03 0.39 -0.75 4.35 3.80 1wrsR2 LEU 100 HB2 0.10 0.06 0.11 -0.04 1.64 1.87 1wrsR2 LEU 100 HB3 0.02 0.08 -0.12 -0.04 1.64 1.58 1wrsR2 LEU 100 HG 0.10 0.05 -0.03 -0.04 1.64 1.72 1wrsR2 LEU 100 HD13 0.00 -0.00 -0.07 -0.04 0.93 0.81 1wrsR2 LEU 100 HD23 0.32 -0.00 0.02 -0.04 0.89 1.19 1wrsR2 GLU 101 H 0.01 0.33 -0.53 -0.55 8.60 7.87 1wrsR2 GLU 101 HA -0.03 0.04 0.38 -0.75 4.29 3.93 1wrsR2 GLU 101 HB2 -0.02 0.07 -0.02 -0.04 2.09 2.07 1wrsR2 GLU 101 HB3 -0.02 -0.03 0.04 -0.04 1.99 1.94 1wrsR2 GLU 101 HG2 0.01 -0.00 0.07 -0.04 2.34 2.37 1wrsR2 GLU 101 HG3 0.03 0.05 0.01 -0.04 2.34 2.39 1wrsR2 GLU 102 H -0.16 0.68 -0.37 -0.55 8.60 8.21 1wrsR2 GLU 102 HA -0.14 0.02 0.62 -0.75 4.29 4.04 1wrsR2 GLU 102 HB2 -0.23 0.17 0.16 -0.04 2.09 2.15 1wrsR2 GLU 102 HB3 -0.33 -0.03 -0.06 -0.04 1.99 1.53 1wrsR2 GLU 102 HG2 -0.11 -0.03 0.07 -0.04 2.34 2.23 1wrsR2 GLU 102 HG3 -0.08 -0.02 -0.02 -0.04 2.34 2.19 1wrsR2 VAL 103 H -0.42 0.17 0.01 -0.55 8.24 7.45 1wrsR2 VAL 103 HA -0.36 0.12 0.60 -0.75 4.13 3.73 1wrsR2 VAL 103 HB -0.40 -0.00 -0.01 -0.04 2.12 1.67 1wrsR2 VAL 103 HG13 -0.33 -0.00 0.04 -0.04 0.97 0.64 1wrsR2 VAL 103 HG23 -1.99 -0.03 -0.21 -0.04 0.95 -1.32 1wrsR2 LEU 104 H -0.16 0.63 -0.21 -0.55 8.37 8.08 1wrsR2 LEU 104 HA -0.07 0.14 0.74 -0.75 4.35 4.41 1wrsR2 LEU 104 HB2 -0.05 -0.08 -0.01 -0.04 1.64 1.45 1wrsR2 LEU 104 HB3 -0.05 -0.03 0.07 -0.04 1.64 1.59 1wrsR2 LEU 104 HG -0.03 0.02 -0.09 -0.04 1.64 1.50 1wrsR2 LEU 104 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.89 1wrsR2 LEU 104 HD23 -0.01 0.05 0.00 -0.04 0.89 0.89 1wrsR2 LEU 105 H -0.08 0.32 0.04 -0.55 8.37 8.10 1wrsR2 LEU 105 HA -0.04 0.11 0.50 -0.75 4.35 4.16 1wrsR2 LEU 105 HB2 -0.06 0.22 0.34 -0.04 1.64 2.10 1wrsR2 LEU 105 HB3 -0.04 -0.03 0.05 -0.04 1.64 1.58 1wrsR2 LEU 105 HG -0.03 -0.04 0.10 -0.04 1.64 1.63 1wrsR2 LEU 105 HD13 -0.02 -0.00 0.03 -0.04 0.93 0.90 1wrsR2 LEU 105 HD23 -0.03 0.04 0.05 -0.04 0.89 0.91 1wrsR2 LYS 106 H -0.08 0.17 0.08 -0.55 8.42 8.03 1wrsR2 LYS 106 HA -0.05 -0.01 0.33 -0.75 4.32 3.83 1wrsR2 LYS 106 HB2 -0.09 -0.06 0.20 -0.04 1.87 1.88 1wrsR2 LYS 106 HB3 -0.11 0.14 0.00 -0.04 1.79 1.78 1wrsR2 LYS 106 HG2 -0.06 -0.04 0.02 -0.04 1.46 1.34 1wrsR2 LYS 106 HG3 -0.05 0.04 0.14 -0.04 1.46 1.55 1wrsR2 LYS 106 HD2 -0.04 -0.01 0.07 -0.04 1.69 1.66 1wrsR2 LYS 106 HD3 -0.05 -0.03 0.05 -0.04 1.68 1.61 1wrsR2 LYS 106 HE2 -0.03 -0.01 0.03 -0.04 2.99 2.94 1wrsR2 LYS 106 HE3 -0.03 0.02 0.05 -0.04 2.99 2.99 1wrsR2 SER 107 H -0.08 -0.04 -1.53 -0.55 8.46 6.27 1wrsR2 SER 107 HA -0.06 0.13 0.01 -0.75 4.49 3.81 1wrsR2 SER 107 HB2 -0.04 0.09 -0.13 -0.04 3.95 3.84 1wrsR2 SER 107 HB3 -0.03 -0.11 0.04 -0.04 3.93 3.79