============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 6 0.900 2.466 15.474 -2.591 -99.200 -91.000 TRP 25 1.040 5.013 -7.206 5.820 -99.200 -91.000 TRP6 25 1.020 3.400 -5.505 5.333 -99.200 -91.000 PHE 37 1.000 2.979 2.884 2.111 -99.200 -91.000 TYR 38 0.840 -0.141 13.387 2.609 -99.200 -91.000 HIS 42 0.900 -0.789 5.117 -2.870 -99.200 -91.000 HIS 44 0.900 -8.507 3.229 3.323 -99.200 -91.000 PHE 46 1.000 3.034 -1.139 4.846 -99.200 -91.000 PHE 80 1.000 -10.179 -8.175 -7.252 -99.200 -91.000 TYR 82 0.840 -6.565 3.217 -6.162 -99.200 -91.000 TYR 99 0.840 9.878 3.049 -8.132 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jweA10 MET 23 HA -0.01 -0.08 0.20 -0.75 4.52 3.89 1jweA10 MET 23 HB2 -0.01 -0.01 0.12 -0.04 2.15 2.21 1jweA10 MET 23 HB3 -0.01 -0.02 0.00 -0.04 2.03 1.96 1jweA10 MET 23 HG2 -0.00 -0.01 0.02 -0.04 2.63 2.60 1jweA10 MET 23 HG3 -0.00 -0.00 0.04 -0.04 2.56 2.56 1jweA10 MET 23 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.05 1jweA10 LYS 24 H -0.01 0.27 0.14 -0.55 8.42 8.27 1jweA10 LYS 24 HA -0.02 0.08 0.38 -0.75 4.32 4.00 1jweA10 LYS 24 HB2 -0.02 0.04 -0.11 -0.04 1.87 1.74 1jweA10 LYS 24 HB3 -0.03 -0.04 -0.04 -0.04 1.79 1.63 1jweA10 LYS 24 HG2 -0.03 0.04 0.12 -0.04 1.46 1.54 1jweA10 LYS 24 HG3 -0.04 0.05 0.00 -0.04 1.46 1.43 1jweA10 LYS 24 HD2 -0.07 -0.06 -0.25 -0.04 1.69 1.28 1jweA10 LYS 24 HD3 -0.04 -0.12 0.13 -0.04 1.68 1.61 1jweA10 LYS 24 HE2 -0.05 -0.03 0.05 -0.04 2.99 2.93 1jweA10 LYS 24 HE3 -0.06 0.06 -0.01 -0.04 2.99 2.94 1jweA10 VAL 25 H -0.04 0.31 0.13 -0.55 8.24 8.09 1jweA10 VAL 25 HA -0.03 0.16 0.62 -0.75 4.13 4.12 1jweA10 VAL 25 HB -0.01 -0.04 -0.00 -0.04 2.12 2.02 1jweA10 VAL 25 HG13 0.03 0.03 -0.06 -0.04 0.97 0.92 1jweA10 VAL 25 HG23 0.00 -0.01 -0.15 -0.04 0.95 0.75 1jweA10 PRO 26 HA -0.23 0.19 0.68 -0.51 4.44 4.57 1jweA10 PRO 26 HB2 -1.32 -0.12 0.04 -0.04 2.28 0.83 1jweA10 PRO 26 HB3 -0.48 0.10 0.10 -0.04 2.02 1.69 1jweA10 PRO 26 HG2 -0.29 -0.00 0.08 -0.04 2.03 1.78 1jweA10 PRO 26 HG3 -0.23 0.12 0.05 -0.04 2.03 1.92 1jweA10 PRO 26 HD2 -0.04 0.07 0.21 -0.04 3.68 3.88 1jweA10 PRO 26 HD3 -0.07 0.18 0.16 -0.04 3.65 3.88 1jweA10 PRO 27 HA -0.01 0.10 0.53 -0.51 4.44 4.55 1jweA10 PRO 27 HB2 -0.02 0.03 0.11 -0.04 2.28 2.36 1jweA10 PRO 27 HB3 -0.03 0.02 0.13 -0.04 2.02 2.10 1jweA10 PRO 27 HG2 -0.08 0.03 0.07 -0.04 2.03 2.01 1jweA10 PRO 27 HG3 -0.06 0.04 0.09 -0.04 2.03 2.07 1jweA10 PRO 27 HD2 -0.16 0.06 0.28 -0.04 3.68 3.81 1jweA10 PRO 27 HD3 -0.10 0.29 0.26 -0.04 3.65 4.06 1jweA10 HIS 28 H -0.34 0.01 -0.42 -0.55 8.41 7.11 1jweA10 HIS 28 HA -0.06 0.03 0.23 -0.75 4.63 4.08 1jweA10 HIS 28 HB2 0.01 0.18 -0.04 -0.04 3.26 3.37 1jweA10 HIS 28 HB3 0.03 -0.28 0.20 -0.04 3.20 3.11 1jweA10 HIS 28 HD2 -0.06 -0.08 0.03 -0.04 6.97 6.82 1jweA10 HIS 28 HE1 -0.01 0.03 0.03 -0.04 7.75 7.76 1jweA10 SER 29 H 0.18 0.07 0.16 -0.55 8.46 8.32 1jweA10 SER 29 HA 0.07 0.19 0.59 -0.75 4.49 4.59 1jweA10 SER 29 HB2 0.03 -0.10 0.06 -0.04 3.95 3.90 1jweA10 SER 29 HB3 0.01 0.23 -0.14 -0.04 3.93 3.99 1jweA10 ILE 30 H 0.14 0.21 0.17 -0.55 8.25 8.22 1jweA10 ILE 30 HA 0.35 0.06 0.34 -0.75 4.18 4.17 1jweA10 ILE 30 HB 0.10 0.01 0.13 -0.04 1.89 2.09 1jweA10 ILE 30 HG12 0.09 -0.02 0.15 -0.04 1.49 1.67 1jweA10 ILE 30 HG13 0.03 0.11 0.06 -0.04 1.21 1.37 1jweA10 ILE 30 HG23 0.16 0.03 -0.05 -0.04 0.93 1.02 1jweA10 ILE 30 HD13 0.14 -0.01 0.06 -0.04 0.88 1.03 1jweA10 GLU 31 H 0.07 0.14 -0.11 -0.55 8.60 8.15 1jweA10 GLU 31 HA -0.02 0.11 0.53 -0.75 4.29 4.15 1jweA10 GLU 31 HB2 0.01 0.01 0.07 -0.04 2.09 2.14 1jweA10 GLU 31 HB3 -0.05 0.09 0.05 -0.04 1.99 2.03 1jweA10 GLU 31 HG2 0.00 0.05 0.01 -0.04 2.34 2.36 1jweA10 GLU 31 HG3 0.04 -0.11 0.01 -0.04 2.34 2.25 1jweA10 ALA 32 H 0.00 0.09 -0.24 -0.55 8.40 7.70 1jweA10 ALA 32 HA -0.48 0.06 0.56 -0.75 4.34 3.73 1jweA10 ALA 32 HB3 0.15 0.06 0.14 -0.04 1.41 1.72 1jweA10 GLU 33 H 0.02 0.71 -0.04 -0.55 8.60 8.74 1jweA10 GLU 33 HA 0.13 0.01 0.37 -0.75 4.29 4.04 1jweA10 GLU 33 HB2 0.12 0.12 0.17 -0.04 2.09 2.45 1jweA10 GLU 33 HB3 0.08 -0.04 0.02 -0.04 1.99 2.01 1jweA10 GLU 33 HG2 0.06 0.01 -0.01 -0.04 2.34 2.36 1jweA10 GLU 33 HG3 0.06 0.06 -0.00 -0.04 2.34 2.42 1jweA10 GLN 34 H -0.15 0.61 -0.09 -0.55 8.47 8.30 1jweA10 GLN 34 HA -0.27 -0.03 0.39 -0.75 4.36 3.70 1jweA10 GLN 34 HB2 -0.11 0.13 0.22 -0.04 2.15 2.34 1jweA10 GLN 34 HB3 -0.11 0.03 0.03 -0.04 2.02 1.92 1jweA10 GLN 34 HG2 0.00 0.00 0.07 -0.04 2.40 2.43 1jweA10 GLN 34 HG3 0.03 -0.07 -0.04 -0.04 2.39 2.27 1jweA10 GLN 34 HE21 0.73 -0.05 -0.02 -0.04 6.97 7.60 1jweA10 GLN 34 HE22 -0.30 0.02 -0.03 -0.04 7.69 7.34 1jweA10 SER 35 H -0.22 0.53 -0.13 -0.55 8.46 8.08 1jweA10 SER 35 HA -0.14 0.27 0.39 -0.75 4.49 4.26 1jweA10 SER 35 HB2 -0.66 0.04 0.22 -0.04 3.95 3.51 1jweA10 SER 35 HB3 -0.36 -0.16 0.13 -0.04 3.93 3.50 1jweA10 VAL 36 H -0.07 0.58 -0.18 -0.55 8.24 8.02 1jweA10 VAL 36 HA 0.06 -0.02 0.57 -0.75 4.13 3.98 1jweA10 VAL 36 HB 0.11 0.12 0.12 -0.04 2.12 2.43 1jweA10 VAL 36 HG13 0.15 -0.01 -0.14 -0.04 0.97 0.92 1jweA10 VAL 36 HG23 0.09 0.02 -0.10 -0.04 0.95 0.91 1jweA10 LEU 37 H -0.00 0.69 -0.01 -0.55 8.37 8.50 1jweA10 LEU 37 HA 0.09 -0.01 0.27 -0.75 4.35 3.95 1jweA10 LEU 37 HB2 -0.10 0.10 0.14 -0.04 1.64 1.74 1jweA10 LEU 37 HB3 -0.02 -0.06 -0.00 -0.04 1.64 1.52 1jweA10 LEU 37 HG -0.08 0.13 0.08 -0.04 1.64 1.73 1jweA10 LEU 37 HD13 -0.32 -0.01 0.02 -0.04 0.93 0.57 1jweA10 LEU 37 HD23 -0.17 -0.02 -0.05 -0.04 0.89 0.61 1jweA10 GLY 38 H -0.04 0.75 -0.17 -0.55 8.43 8.43 1jweA10 GLY 38 HA2 -0.02 -0.08 0.30 -0.51 4.01 3.70 1jweA10 GLY 38 HA3 -0.03 0.33 0.13 -0.51 4.01 3.93 1jweA10 GLY 39 H 0.01 0.47 -0.30 -0.55 8.43 8.07 1jweA10 GLY 39 HA2 0.03 -0.05 0.30 -0.51 4.01 3.78 1jweA10 GLY 39 HA3 0.05 0.06 0.37 -0.51 4.01 3.97 1jweA10 LEU 40 H 0.08 0.50 -0.37 -0.55 8.37 8.03 1jweA10 LEU 40 HA 0.13 0.10 0.36 -0.75 4.35 4.19 1jweA10 LEU 40 HB2 0.16 0.21 0.08 -0.04 1.64 2.05 1jweA10 LEU 40 HB3 0.26 -0.05 -0.07 -0.04 1.64 1.73 1jweA10 LEU 40 HG 0.17 0.16 -0.12 -0.04 1.64 1.82 1jweA10 LEU 40 HD13 0.43 -0.02 -0.10 -0.04 0.93 1.20 1jweA10 LEU 40 HD23 0.22 -0.02 -0.22 -0.04 0.89 0.83 1jweA10 MET 41 H 0.05 0.43 -0.14 -0.55 8.47 8.26 1jweA10 MET 41 HA 0.01 0.11 0.44 -0.75 4.52 4.33 1jweA10 MET 41 HB2 -0.00 0.13 0.15 -0.04 2.15 2.38 1jweA10 MET 41 HB3 -0.02 -0.27 0.11 -0.04 2.03 1.81 1jweA10 MET 41 HG2 -0.02 0.13 0.04 -0.04 2.63 2.75 1jweA10 MET 41 HG3 0.01 0.26 0.16 -0.04 2.56 2.95 1jweA10 MET 41 HE3 -0.02 0.00 -0.15 -0.04 2.10 1.89 1jweA10 LEU 42 H 0.03 0.49 -0.21 -0.55 8.37 8.13 1jweA10 LEU 42 HA 0.02 0.00 0.45 -0.75 4.35 4.06 1jweA10 LEU 42 HB2 0.02 0.11 0.04 -0.04 1.64 1.77 1jweA10 LEU 42 HB3 0.03 0.05 0.01 -0.04 1.64 1.68 1jweA10 LEU 42 HG 0.02 -0.03 0.09 -0.04 1.64 1.68 1jweA10 LEU 42 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 1jweA10 LEU 42 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.80 1jweA10 ASP 43 H 0.05 0.36 -0.47 -0.55 8.40 7.79 1jweA10 ASP 43 HA 0.04 0.01 0.62 -0.75 4.63 4.54 1jweA10 ASP 43 HB2 0.04 0.13 -0.20 -0.04 2.71 2.64 1jweA10 ASP 43 HB3 0.05 0.06 0.13 -0.04 2.70 2.90 1jweA10 ASN 44 H 0.05 0.20 0.08 -0.55 8.53 8.31 1jweA10 ASN 44 HA 0.14 0.16 0.47 -0.75 4.76 4.78 1jweA10 ASN 44 HB2 0.04 0.02 0.06 -0.04 2.88 2.97 1jweA10 ASN 44 HB3 0.02 0.01 0.12 -0.04 2.79 2.91 1jweA10 ASN 44 HD21 0.03 0.03 -0.00 -0.04 7.03 7.05 1jweA10 ASN 44 HD22 0.04 0.03 -0.19 -0.04 7.74 7.59 1jweA10 GLU 45 H 0.07 0.12 -0.24 -0.55 8.60 8.00 1jweA10 GLU 45 HA 0.11 0.13 0.64 -0.75 4.29 4.41 1jweA10 GLU 45 HB2 0.05 -0.01 0.07 -0.04 2.09 2.16 1jweA10 GLU 45 HB3 0.05 0.04 0.00 -0.04 1.99 2.04 1jweA10 GLU 45 HG2 0.05 0.00 -0.01 -0.04 2.34 2.35 1jweA10 GLU 45 HG3 0.04 0.03 0.02 -0.04 2.34 2.39 1jweA10 ARG 46 H 0.10 0.47 -0.27 -0.55 8.46 8.20 1jweA10 ARG 46 HA 0.05 0.07 0.66 -0.75 4.34 4.37 1jweA10 ARG 46 HB2 0.09 0.28 0.04 -0.04 1.90 2.27 1jweA10 ARG 46 HB3 0.06 -0.10 0.06 -0.04 1.80 1.77 1jweA10 ARG 46 HG2 0.06 -0.06 -0.02 -0.04 1.67 1.60 1jweA10 ARG 46 HG3 0.06 0.05 0.01 -0.04 1.67 1.74 1jweA10 ARG 46 HD2 0.04 -0.08 -0.00 -0.04 3.22 3.13 1jweA10 ARG 46 HD3 0.03 -0.01 0.01 -0.04 3.22 3.21 1jweA10 TRP 47 H 0.25 0.40 -0.48 -0.55 7.97 7.59 1jweA10 TRP 47 HA 0.07 0.02 0.33 -0.75 4.62 4.29 1jweA10 TRP 47 HB2 -0.01 0.04 0.15 -0.04 3.23 3.37 1jweA10 TRP 47 HB3 0.00 0.05 0.17 -0.04 3.23 3.42 1jweA10 TRP 47 HD1 -0.01 -0.01 -0.15 -0.04 7.22 7.01 1jweA10 TRP 47 HE1 -0.04 0.04 -0.09 -0.04 10.20 10.07 1jweA10 TRP 47 HE3 -0.09 -0.00 -0.04 -0.04 7.59 7.42 1jweA10 TRP 47 HZ2 -0.28 0.02 -0.02 -0.04 7.44 7.12 1jweA10 TRP 47 HZ3 -0.68 -0.02 -0.04 -0.04 7.13 6.34 1jweA10 TRP 47 HH2 -1.68 0.10 0.03 -0.04 7.19 5.60 1jweA10 ASP 48 H 0.17 0.25 -0.14 -0.55 8.40 8.12 1jweA10 ASP 48 HA -0.13 0.09 0.29 -0.75 4.63 4.13 1jweA10 ASP 48 HB2 0.08 0.07 0.04 -0.04 2.71 2.86 1jweA10 ASP 48 HB3 0.04 0.04 -0.08 -0.04 2.70 2.65 1jweA10 ASP 49 H -0.04 0.19 -0.66 -0.55 8.40 7.34 1jweA10 ASP 49 HA -0.03 0.11 0.57 -0.75 4.63 4.53 1jweA10 ASP 49 HB2 -0.00 0.01 0.07 -0.04 2.71 2.76 1jweA10 ASP 49 HB3 0.00 0.04 0.16 -0.04 2.70 2.86 1jweA10 VAL 50 H -0.08 0.68 0.05 -0.55 8.24 8.34 1jweA10 VAL 50 HA -0.06 -0.01 0.45 -0.75 4.13 3.76 1jweA10 VAL 50 HB -0.11 0.18 0.15 -0.04 2.12 2.30 1jweA10 VAL 50 HG13 0.07 -0.01 -0.14 -0.04 0.97 0.85 1jweA10 VAL 50 HG23 0.03 -0.02 -0.02 -0.04 0.95 0.90 1jweA10 ALA 51 H -0.39 0.72 -0.00 -0.55 8.40 8.18 1jweA10 ALA 51 HA -0.07 0.22 0.43 -0.75 4.34 4.16 1jweA10 ALA 51 HB3 -0.57 -0.04 0.04 -0.04 1.41 0.80 1jweA10 GLU 52 H -0.10 0.21 -0.64 -0.55 8.60 7.53 1jweA10 GLU 52 HA -0.03 0.05 0.62 -0.75 4.29 4.17 1jweA10 GLU 52 HB2 -0.03 -0.04 0.12 -0.04 2.09 2.10 1jweA10 GLU 52 HB3 -0.04 0.12 0.22 -0.04 1.99 2.25 1jweA10 GLU 52 HG2 -0.03 -0.02 -0.07 -0.04 2.34 2.18 1jweA10 GLU 52 HG3 -0.03 0.00 -0.06 -0.04 2.34 2.21 1jweA10 ARG 53 H -0.08 0.26 -0.32 -0.55 8.46 7.76 1jweA10 ARG 53 HA -0.06 0.05 0.49 -0.75 4.34 4.06 1jweA10 ARG 53 HB2 -0.09 0.05 0.19 -0.04 1.90 2.02 1jweA10 ARG 53 HB3 -0.09 -0.06 -0.06 -0.04 1.80 1.55 1jweA10 ARG 53 HG2 -0.05 0.09 -0.02 -0.04 1.67 1.64 1jweA10 ARG 53 HG3 -0.05 -0.12 -0.05 -0.04 1.67 1.41 1jweA10 ARG 53 HD2 -0.04 -0.05 -0.05 -0.04 3.22 3.04 1jweA10 ARG 53 HD3 -0.05 -0.07 -0.12 -0.04 3.22 2.93 1jweA10 VAL 54 H -0.12 0.67 0.14 -0.55 8.24 8.38 1jweA10 VAL 54 HA -0.16 0.12 0.75 -0.75 4.13 4.09 1jweA10 VAL 54 HB -0.49 -0.02 -0.06 -0.04 2.12 1.50 1jweA10 VAL 54 HG13 -0.32 -0.01 -0.25 -0.04 0.97 0.34 1jweA10 VAL 54 HG23 -0.33 -0.02 -0.13 -0.04 0.95 0.43 1jweA10 VAL 55 H -0.13 0.12 0.13 -0.55 8.24 7.81 1jweA10 VAL 55 HA 0.22 0.25 0.73 -0.75 4.13 4.58 1jweA10 VAL 55 HB 0.12 -0.11 0.09 -0.04 2.12 2.17 1jweA10 VAL 55 HG13 0.06 0.06 -0.16 -0.04 0.97 0.89 1jweA10 VAL 55 HG23 0.01 -0.02 -0.08 -0.04 0.95 0.82 1jweA10 ALA 56 H 0.37 0.23 0.09 -0.55 8.40 8.55 1jweA10 ALA 56 HA 0.42 0.09 0.42 -0.75 4.34 4.52 1jweA10 ALA 56 HB3 0.30 0.05 0.04 -0.04 1.41 1.75 1jweA10 ASP 57 H 0.13 0.06 -0.23 -0.55 8.40 7.81 1jweA10 ASP 57 HA 0.08 0.11 0.17 -0.75 4.63 4.23 1jweA10 ASP 57 HB2 0.04 -0.02 -0.06 -0.04 2.71 2.63 1jweA10 ASP 57 HB3 0.04 0.08 -0.02 -0.04 2.70 2.76 1jweA10 ASP 58 H 0.01 0.25 -0.66 -0.55 8.40 7.45 1jweA10 ASP 58 HA -0.05 0.13 0.46 -0.75 4.63 4.42 1jweA10 ASP 58 HB2 -0.24 -0.01 0.11 -0.04 2.71 2.53 1jweA10 ASP 58 HB3 -0.28 0.01 -0.02 -0.04 2.70 2.36 1jweA10 PHE 59 H 0.15 0.44 -0.27 -0.55 8.34 8.11 1jweA10 PHE 59 HA 0.05 -0.01 0.57 -0.75 4.62 4.48 1jweA10 PHE 59 HB2 0.01 0.18 0.09 -0.04 3.15 3.39 1jweA10 PHE 59 HB3 0.09 -0.12 -0.12 -0.04 3.06 2.87 1jweA10 PHE 59 HD2 -0.20 0.02 -0.07 -0.04 7.28 6.99 1jweA10 PHE 59 HE2 -0.91 -0.01 -0.11 -0.04 7.38 6.31 1jweA10 PHE 59 HZ -0.25 -0.02 -0.10 -0.04 7.32 6.91 1jweA10 TYR 60 H 0.18 0.51 -0.05 -0.55 8.29 8.38 1jweA10 TYR 60 HA 0.04 0.12 0.27 -0.75 4.56 4.25 1jweA10 TYR 60 HB2 0.02 0.14 0.08 -0.04 3.06 3.25 1jweA10 TYR 60 HB3 0.06 -0.12 0.09 -0.04 2.98 2.96 1jweA10 TYR 60 HD2 0.07 -0.02 -0.07 -0.04 7.15 7.08 1jweA10 TYR 60 HE2 0.07 0.00 -0.01 -0.04 6.85 6.87 1jweA10 THR 61 H 0.28 0.00 -0.35 -0.55 8.28 7.67 1jweA10 THR 61 HA -0.10 0.09 0.44 -0.75 4.39 4.06 1jweA10 THR 61 HB -0.05 -0.11 0.12 -0.04 4.32 4.24 1jweA10 THR 61 HG23 -0.17 0.02 0.02 -0.04 1.22 1.05 1jweA10 ARG 62 H -0.16 0.22 0.25 -0.55 8.46 8.22 1jweA10 ARG 62 HA -0.14 0.10 0.31 -0.75 4.34 3.86 1jweA10 ARG 62 HB2 -0.10 -0.03 0.19 -0.04 1.90 1.92 1jweA10 ARG 62 HB3 -0.05 0.06 0.02 -0.04 1.80 1.79 1jweA10 ARG 62 HG2 -0.15 0.07 0.12 -0.04 1.67 1.66 1jweA10 ARG 62 HG3 -0.09 0.00 0.07 -0.04 1.67 1.61 1jweA10 ARG 62 HD2 -0.15 0.01 0.01 -0.04 3.22 3.05 1jweA10 ARG 62 HD3 -0.24 -0.02 0.05 -0.04 3.22 2.97 1jweA10 PRO 63 HA 0.27 0.13 0.54 -0.51 4.44 4.86 1jweA10 PRO 63 HB2 0.02 0.03 0.04 -0.04 2.28 2.33 1jweA10 PRO 63 HB3 -0.18 0.16 0.17 -0.04 2.02 2.13 1jweA10 PRO 63 HG2 -0.20 -0.07 0.04 -0.04 2.03 1.77 1jweA10 PRO 63 HG3 -0.13 0.08 0.05 -0.04 2.03 1.99 1jweA10 PRO 63 HD2 -0.12 -0.03 -0.17 -0.04 3.68 3.31 1jweA10 PRO 63 HD3 -0.06 0.18 0.11 -0.04 3.65 3.83 1jweA10 HIS 64 H 0.03 0.21 -0.15 -0.55 8.41 7.96 1jweA10 HIS 64 HA 0.01 0.01 0.42 -0.75 4.63 4.31 1jweA10 HIS 64 HB2 0.21 0.12 0.10 -0.04 3.26 3.65 1jweA10 HIS 64 HB3 0.10 -0.02 0.04 -0.04 3.20 3.27 1jweA10 HIS 64 HD2 0.20 0.01 -0.13 -0.04 6.97 7.00 1jweA10 HIS 64 HE1 0.10 0.00 0.11 -0.04 7.75 7.92 1jweA10 ARG 65 H 0.10 0.57 -0.29 -0.55 8.46 8.29 1jweA10 ARG 65 HA 0.08 -0.03 0.44 -0.75 4.34 4.08 1jweA10 ARG 65 HB2 0.03 0.15 -0.08 -0.04 1.90 1.96 1jweA10 ARG 65 HB3 -0.09 -0.00 -0.05 -0.04 1.80 1.61 1jweA10 ARG 65 HG2 0.15 -0.21 0.06 -0.04 1.67 1.64 1jweA10 ARG 65 HG3 0.14 0.30 -0.01 -0.04 1.67 2.05 1jweA10 ARG 65 HD2 0.07 -0.05 -0.28 -0.04 3.22 2.92 1jweA10 ARG 65 HD3 -0.01 0.02 -0.12 -0.04 3.22 3.07 1jweA10 HIS 66 H 0.02 0.56 -0.04 -0.55 8.41 8.41 1jweA10 HIS 66 HA 0.02 -0.00 0.40 -0.75 4.63 4.30 1jweA10 HIS 66 HB2 -0.00 0.12 0.22 -0.04 3.26 3.56 1jweA10 HIS 66 HB3 -0.01 -0.07 -0.06 -0.04 3.20 3.02 1jweA10 HIS 66 HD2 -0.01 -0.05 -0.01 -0.04 6.97 6.86 1jweA10 HIS 66 HE1 -0.05 -0.02 -0.02 -0.04 7.75 7.61 1jweA10 ILE 67 H 0.14 0.58 -0.07 -0.55 8.25 8.35 1jweA10 ILE 67 HA 0.04 -0.01 0.44 -0.75 4.18 3.90 1jweA10 ILE 67 HB 0.05 0.12 0.14 -0.04 1.89 2.16 1jweA10 ILE 67 HG12 0.06 -0.03 -0.05 -0.04 1.49 1.43 1jweA10 ILE 67 HG13 0.04 -0.06 -0.02 -0.04 1.21 1.13 1jweA10 ILE 67 HG23 0.03 -0.01 -0.11 -0.04 0.93 0.79 1jweA10 ILE 67 HD13 0.18 -0.00 -0.07 -0.04 0.88 0.95 1jweA10 PHE 68 H 0.04 0.62 -0.06 -0.55 8.34 8.39 1jweA10 PHE 68 HA 0.11 -0.03 0.24 -0.75 4.62 4.19 1jweA10 PHE 68 HB2 -0.67 0.07 0.09 -0.04 3.15 2.60 1jweA10 PHE 68 HB3 -0.11 0.08 0.09 -0.04 3.06 3.07 1jweA10 PHE 68 HD2 0.09 -0.03 -0.14 -0.04 7.28 7.15 1jweA10 PHE 68 HE2 -0.13 -0.04 -0.14 -0.04 7.38 7.04 1jweA10 PHE 68 HZ -0.58 0.09 -0.19 -0.04 7.32 6.61 1jweA10 THR 69 H 0.14 0.70 -0.24 -0.55 8.28 8.32 1jweA10 THR 69 HA 0.11 -0.05 0.48 -0.75 4.39 4.18 1jweA10 THR 69 HB 0.08 0.14 0.12 -0.04 4.32 4.62 1jweA10 THR 69 HG23 0.06 -0.03 -0.05 -0.04 1.22 1.16 1jweA10 GLU 70 H 0.02 0.59 -0.09 -0.55 8.60 8.57 1jweA10 GLU 70 HA -0.05 0.04 0.45 -0.75 4.29 3.98 1jweA10 GLU 70 HB2 0.00 0.11 0.08 -0.04 2.09 2.24 1jweA10 GLU 70 HB3 -0.04 0.01 0.06 -0.04 1.99 1.98 1jweA10 GLU 70 HG2 -0.04 -0.05 -0.15 -0.04 2.34 2.05 1jweA10 GLU 70 HG3 -0.06 -0.03 -0.02 -0.04 2.34 2.19 1jweA10 MET 71 H -0.11 0.66 -0.06 -0.55 8.47 8.41 1jweA10 MET 71 HA -0.32 0.02 0.48 -0.75 4.52 3.95 1jweA10 MET 71 HB2 -0.20 0.08 0.12 -0.04 2.15 2.11 1jweA10 MET 71 HB3 -0.59 -0.05 -0.01 -0.04 2.03 1.34 1jweA10 MET 71 HG2 -0.11 -0.02 0.02 -0.04 2.63 2.49 1jweA10 MET 71 HG3 -0.05 0.13 -0.02 -0.04 2.56 2.58 1jweA10 MET 71 HE3 0.04 0.08 -0.02 -0.04 2.10 2.15 1jweA10 ALA 72 H -0.34 0.64 -0.09 -0.55 8.40 8.07 1jweA10 ALA 72 HA -0.66 -0.01 0.38 -0.75 4.34 3.29 1jweA10 ALA 72 HB3 0.08 0.03 0.12 -0.04 1.41 1.59 1jweA10 ARG 73 H -0.13 0.61 -0.13 -0.55 8.46 8.25 1jweA10 ARG 73 HA -0.08 -0.00 0.47 -0.75 4.34 3.97 1jweA10 ARG 73 HB2 -0.08 0.07 0.15 -0.04 1.90 2.01 1jweA10 ARG 73 HB3 -0.06 -0.04 -0.03 -0.04 1.80 1.63 1jweA10 ARG 73 HG2 -0.02 -0.05 0.03 -0.04 1.67 1.59 1jweA10 ARG 73 HG3 -0.02 0.06 0.07 -0.04 1.67 1.74 1jweA10 ARG 73 HD2 -0.01 0.01 -0.17 -0.04 3.22 3.00 1jweA10 ARG 73 HD3 -0.02 -0.02 -0.04 -0.04 3.22 3.10 1jweA10 LEU 74 H -0.22 0.59 -0.21 -0.55 8.37 7.99 1jweA10 LEU 74 HA -0.13 0.00 0.54 -0.75 4.35 4.01 1jweA10 LEU 74 HB2 -0.26 0.08 0.20 -0.04 1.64 1.62 1jweA10 LEU 74 HB3 -0.18 0.13 -0.15 -0.04 1.64 1.40 1jweA10 LEU 74 HG -0.11 0.02 0.02 -0.04 1.64 1.53 1jweA10 LEU 74 HD13 -0.12 -0.00 -0.15 -0.04 0.93 0.62 1jweA10 LEU 74 HD23 -0.08 -0.01 -0.03 -0.04 0.89 0.72 1jweA10 GLN 75 H -0.44 0.69 -0.01 -0.55 8.47 8.16 1jweA10 GLN 75 HA -0.27 0.09 0.30 -0.75 4.36 3.72 1jweA10 GLN 75 HB2 -0.98 0.10 0.10 -0.04 2.15 1.32 1jweA10 GLN 75 HB3 -0.54 0.05 0.09 -0.04 2.02 1.58 1jweA10 GLN 75 HG2 -0.72 -0.06 -0.03 -0.04 2.40 1.55 1jweA10 GLN 75 HG3 -0.26 -0.01 0.00 -0.04 2.39 2.08 1jweA10 GLN 75 HE21 -1.26 -0.05 -0.01 -0.04 6.97 5.61 1jweA10 GLN 75 HE22 -0.22 -0.05 0.02 -0.04 7.69 7.40 1jweA10 GLU 76 H -0.19 0.58 -0.22 -0.55 8.60 8.22 1jweA10 GLU 76 HA -0.06 -0.01 0.43 -0.75 4.29 3.90 1jweA10 GLU 76 HB2 -0.06 0.13 0.16 -0.04 2.09 2.27 1jweA10 GLU 76 HB3 -0.06 0.15 0.11 -0.04 1.99 2.14 1jweA10 GLU 76 HG2 -0.02 -0.03 0.00 -0.04 2.34 2.25 1jweA10 GLU 76 HG3 -0.02 -0.02 0.05 -0.04 2.34 2.31 1jweA10 SER 77 H -0.10 0.40 -0.32 -0.55 8.46 7.89 1jweA10 SER 77 HA -0.05 0.03 0.57 -0.75 4.49 4.29 1jweA10 SER 77 HB2 -0.07 0.08 0.18 -0.04 3.95 4.10 1jweA10 SER 77 HB3 -0.05 -0.09 0.18 -0.04 3.93 3.93 1jweA10 GLY 78 H -0.09 0.39 -0.69 -0.55 8.43 7.49 1jweA10 GLY 78 HA2 -0.07 0.05 0.31 -0.51 4.01 3.78 1jweA10 GLY 78 HA3 -0.05 -0.05 0.31 -0.51 4.01 3.72 1jweA10 SER 79 H -0.12 0.54 -0.25 -0.55 8.46 8.09 1jweA10 SER 79 HA -0.07 0.09 0.54 -0.75 4.49 4.30 1jweA10 SER 79 HB2 -0.11 -0.05 -0.01 -0.04 3.95 3.74 1jweA10 SER 79 HB3 -0.07 -0.07 0.03 -0.04 3.93 3.77 1jweA10 PRO 80 HA -0.08 0.10 0.43 -0.51 4.44 4.38 1jweA10 PRO 80 HB2 -0.05 -0.13 -0.02 -0.04 2.28 2.04 1jweA10 PRO 80 HB3 -0.04 0.01 0.13 -0.04 2.02 2.09 1jweA10 PRO 80 HG2 -0.03 0.00 0.07 -0.04 2.03 2.03 1jweA10 PRO 80 HG3 -0.04 0.09 0.09 -0.04 2.03 2.14 1jweA10 PRO 80 HD2 -0.05 0.07 0.18 -0.04 3.68 3.83 1jweA10 PRO 80 HD3 -0.05 0.25 0.23 -0.04 3.65 4.05 1jweA10 ILE 81 H -0.08 0.13 0.12 -0.55 8.25 7.87 1jweA10 ILE 81 HA -0.13 0.20 0.73 -0.75 4.18 4.24 1jweA10 ILE 81 HB -0.13 -0.03 0.11 -0.04 1.89 1.80 1jweA10 ILE 81 HG12 -0.07 -0.05 0.03 -0.04 1.49 1.36 1jweA10 ILE 81 HG13 -0.01 0.08 -0.17 -0.04 1.21 1.07 1jweA10 ILE 81 HG23 -0.41 0.05 -0.12 -0.04 0.93 0.41 1jweA10 ILE 81 HD13 0.08 0.00 -0.04 -0.04 0.88 0.88 1jweA10 ASP 82 H -0.05 0.02 -0.14 -0.55 8.40 7.69 1jweA10 ASP 82 HA -0.02 0.27 0.56 -0.75 4.63 4.68 1jweA10 ASP 82 HB2 -0.02 0.03 0.12 -0.04 2.71 2.80 1jweA10 ASP 82 HB3 -0.02 -0.17 -0.06 -0.04 2.70 2.42 1jweA10 LEU 83 H -0.03 0.22 0.14 -0.55 8.37 8.15 1jweA10 LEU 83 HA -0.14 0.13 0.22 -0.75 4.35 3.81 1jweA10 LEU 83 HB2 -0.04 0.10 0.14 -0.04 1.64 1.80 1jweA10 LEU 83 HB3 -0.02 -0.10 0.14 -0.04 1.64 1.62 1jweA10 LEU 83 HG -0.05 0.04 -0.05 -0.04 1.64 1.54 1jweA10 LEU 83 HD13 -0.75 -0.02 -0.18 -0.04 0.93 -0.06 1jweA10 LEU 83 HD23 -0.11 0.02 -0.19 -0.04 0.89 0.57 1jweA10 ILE 84 H 0.01 0.17 0.01 -0.55 8.25 7.88 1jweA10 ILE 84 HA 0.08 0.06 0.35 -0.75 4.18 3.92 1jweA10 ILE 84 HB 0.05 0.03 0.03 -0.04 1.89 1.96 1jweA10 ILE 84 HG12 0.14 0.09 0.03 -0.04 1.49 1.70 1jweA10 ILE 84 HG13 0.24 -0.02 0.02 -0.04 1.21 1.41 1jweA10 ILE 84 HG23 0.15 0.02 -0.01 -0.04 0.93 1.05 1jweA10 ILE 84 HD13 0.05 -0.00 0.05 -0.04 0.88 0.94 1jweA10 THR 85 H -0.02 0.05 -0.42 -0.55 8.28 7.33 1jweA10 THR 85 HA -0.02 0.07 0.30 -0.75 4.39 3.99 1jweA10 THR 85 HB -0.06 0.10 -0.19 -0.04 4.32 4.13 1jweA10 THR 85 HG23 -0.05 0.02 -0.05 -0.04 1.22 1.10 1jweA10 LEU 86 H -0.07 0.61 -0.27 -0.55 8.37 8.09 1jweA10 LEU 86 HA -0.08 0.08 0.34 -0.75 4.35 3.94 1jweA10 LEU 86 HB2 -0.08 0.13 -0.08 -0.04 1.64 1.56 1jweA10 LEU 86 HB3 -0.12 0.09 0.07 -0.04 1.64 1.64 1jweA10 LEU 86 HG -0.07 -0.08 -0.25 -0.04 1.64 1.20 1jweA10 LEU 86 HD13 -0.06 0.01 -0.04 -0.04 0.93 0.79 1jweA10 LEU 86 HD23 -0.05 0.00 -0.06 -0.04 0.89 0.73 1jweA10 ALA 87 H -0.14 0.66 -0.07 -0.55 8.40 8.30 1jweA10 ALA 87 HA -0.09 -0.02 0.36 -0.75 4.34 3.83 1jweA10 ALA 87 HB3 -0.19 0.01 0.08 -0.04 1.41 1.27 1jweA10 GLU 88 H 0.01 0.74 -0.11 -0.55 8.60 8.69 1jweA10 GLU 88 HA 0.03 -0.03 0.47 -0.75 4.29 4.01 1jweA10 GLU 88 HB2 0.00 0.17 0.17 -0.04 2.09 2.39 1jweA10 GLU 88 HB3 0.00 -0.01 -0.01 -0.04 1.99 1.94 1jweA10 GLU 88 HG2 0.07 -0.10 0.05 -0.04 2.34 2.31 1jweA10 GLU 88 HG3 0.04 -0.01 -0.05 -0.04 2.34 2.27 1jweA10 SER 89 H -0.03 0.50 -0.28 -0.55 8.46 8.10 1jweA10 SER 89 HA -0.02 0.03 0.32 -0.75 4.49 4.06 1jweA10 SER 89 HB2 -0.05 0.17 0.14 -0.04 3.95 4.17 1jweA10 SER 89 HB3 -0.05 0.05 0.12 -0.04 3.93 4.01 1jweA10 LEU 90 H -0.03 0.61 -0.18 -0.55 8.37 8.22 1jweA10 LEU 90 HA -0.03 0.07 0.36 -0.75 4.35 4.00 1jweA10 LEU 90 HB2 -0.04 0.11 0.09 -0.04 1.64 1.77 1jweA10 LEU 90 HB3 -0.05 -0.18 -0.27 -0.04 1.64 1.10 1jweA10 LEU 90 HG -0.04 0.08 -0.07 -0.04 1.64 1.58 1jweA10 LEU 90 HD13 -0.04 -0.02 -0.17 -0.04 0.93 0.66 1jweA10 LEU 90 HD23 -0.05 0.04 -0.19 -0.04 0.89 0.65 1jweA10 GLU 91 H -0.00 0.64 -0.09 -0.55 8.60 8.60 1jweA10 GLU 91 HA -0.01 -0.16 0.73 -0.75 4.29 4.10 1jweA10 GLU 91 HB2 0.01 0.00 0.11 -0.04 2.09 2.17 1jweA10 GLU 91 HB3 0.03 -0.10 0.13 -0.04 1.99 2.00 1jweA10 GLU 91 HG2 0.03 0.10 0.21 -0.04 2.34 2.64 1jweA10 GLU 91 HG3 0.01 0.14 0.06 -0.04 2.34 2.51 1jweA10 ARG 92 H -0.01 0.62 -0.14 -0.55 8.46 8.38 1jweA10 ARG 92 HA -0.01 0.02 0.47 -0.75 4.34 4.08 1jweA10 ARG 92 HB2 -0.01 0.13 0.18 -0.04 1.90 2.15 1jweA10 ARG 92 HB3 -0.01 -0.02 0.05 -0.04 1.80 1.77 1jweA10 ARG 92 HG2 -0.00 -0.08 0.02 -0.04 1.67 1.57 1jweA10 ARG 92 HG3 -0.01 0.05 -0.05 -0.04 1.67 1.62 1jweA10 ARG 92 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.11 1jweA10 ARG 92 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.17 1jweA10 GLN 93 H -0.02 0.47 -0.17 -0.55 8.47 8.21 1jweA10 GLN 93 HA -0.01 0.08 0.50 -0.75 4.36 4.18 1jweA10 GLN 93 HB2 -0.02 -0.04 0.06 -0.04 2.15 2.11 1jweA10 GLN 93 HB3 -0.00 -0.03 0.02 -0.04 2.02 1.97 1jweA10 GLN 93 HG2 -0.01 0.20 0.02 -0.04 2.40 2.57 1jweA10 GLN 93 HG3 -0.00 -0.07 -0.06 -0.04 2.39 2.22 1jweA10 GLN 93 HE21 -0.01 -0.02 -0.06 -0.04 6.97 6.84 1jweA10 GLN 93 HE22 -0.01 -0.00 -0.04 -0.04 7.69 7.60 1jweA10 GLY 94 H -0.01 0.26 -0.57 -0.55 8.43 7.56 1jweA10 GLY 94 HA2 -0.02 -0.05 0.39 -0.51 4.01 3.82 1jweA10 GLY 94 HA3 -0.01 0.09 0.55 -0.51 4.01 4.13 1jweA10 GLN 95 H -0.04 0.68 0.03 -0.55 8.47 8.59 1jweA10 GLN 95 HA -0.10 0.13 0.66 -0.75 4.36 4.30 1jweA10 GLN 95 HB2 -0.06 0.04 -0.05 -0.04 2.15 2.04 1jweA10 GLN 95 HB3 -0.21 -0.05 0.06 -0.04 2.02 1.77 1jweA10 GLN 95 HG2 -0.03 0.01 -0.06 -0.04 2.40 2.28 1jweA10 GLN 95 HG3 -0.02 0.24 -0.52 -0.04 2.39 2.05 1jweA10 GLN 95 HE21 0.02 0.14 -0.04 -0.04 6.97 7.06 1jweA10 GLN 95 HE22 0.05 -0.03 -0.03 -0.04 7.69 7.64 1jweA10 LEU 96 H -0.05 0.20 -0.12 -0.55 8.37 7.86 1jweA10 LEU 96 HA -0.06 0.14 0.33 -0.75 4.35 4.00 1jweA10 LEU 96 HB2 -0.01 0.09 -0.17 -0.04 1.64 1.51 1jweA10 LEU 96 HB3 -0.00 0.01 0.05 -0.04 1.64 1.66 1jweA10 LEU 96 HG 0.04 -0.20 -0.16 -0.04 1.64 1.27 1jweA10 LEU 96 HD13 0.01 0.04 -0.10 -0.04 0.93 0.84 1jweA10 LEU 96 HD23 0.10 0.03 0.00 -0.04 0.89 0.99 1jweA10 ASP 97 H -0.05 0.19 -0.12 -0.55 8.40 7.88 1jweA10 ASP 97 HA -0.04 0.01 0.38 -0.75 4.63 4.22 1jweA10 ASP 97 HB2 -0.05 0.09 -0.02 -0.04 2.71 2.68 1jweA10 ASP 97 HB3 -0.04 0.07 -0.00 -0.04 2.70 2.69 1jweA10 SER 98 H -0.13 0.02 -0.64 -0.55 8.46 7.16 1jweA10 SER 98 HA -0.14 0.08 0.26 -0.75 4.49 3.94 1jweA10 SER 98 HB2 -0.41 0.16 0.06 -0.04 3.95 3.71 1jweA10 SER 98 HB3 -0.28 0.01 0.09 -0.04 3.93 3.71 1jweA10 VAL 99 H -0.20 0.27 -0.50 -0.55 8.24 7.27 1jweA10 VAL 99 HA -0.23 0.15 0.89 -0.75 4.13 4.19 1jweA10 VAL 99 HB -0.06 -0.04 0.09 -0.04 2.12 2.07 1jweA10 VAL 99 HG13 -0.17 0.05 -0.10 -0.04 0.97 0.71 1jweA10 VAL 99 HG23 -0.04 0.01 -0.07 -0.04 0.95 0.80 1jweA10 GLY 100 H -0.16 0.26 -0.08 -0.55 8.43 7.90 1jweA10 GLY 100 HA2 -0.13 0.07 0.35 -0.51 4.01 3.79 1jweA10 GLY 100 HA3 -0.26 0.11 0.71 -0.51 4.01 4.06 1jweA10 GLY 101 H -0.04 0.42 0.19 -0.55 8.43 8.45 1jweA10 GLY 101 HA2 0.04 0.00 0.12 -0.51 4.01 3.66 1jweA10 GLY 101 HA3 0.07 0.13 0.64 -0.51 4.01 4.34 1jweA10 PHE 102 H 0.20 0.20 0.11 -0.55 8.34 8.29 1jweA10 PHE 102 HA 0.02 0.10 0.44 -0.75 4.62 4.43 1jweA10 PHE 102 HB2 0.00 0.04 0.12 -0.04 3.15 3.28 1jweA10 PHE 102 HB3 0.01 0.03 0.08 -0.04 3.06 3.14 1jweA10 PHE 102 HD2 0.01 0.01 -0.16 -0.04 7.28 7.09 1jweA10 PHE 102 HE2 0.00 0.02 -0.04 -0.04 7.38 7.32 1jweA10 PHE 102 HZ 0.00 -0.02 -0.06 -0.04 7.32 7.20 1jweA10 ALA 103 H 0.21 0.08 -0.26 -0.55 8.40 7.89 1jweA10 ALA 103 HA 0.19 0.05 0.30 -0.75 4.34 4.12 1jweA10 ALA 103 HB3 0.11 0.08 0.05 -0.04 1.41 1.61 1jweA10 TYR 104 H 0.21 0.33 -0.58 -0.55 8.29 7.71 1jweA10 TYR 104 HA 0.02 0.04 0.25 -0.75 4.56 4.13 1jweA10 TYR 104 HB2 0.01 -0.02 -0.18 -0.04 3.06 2.83 1jweA10 TYR 104 HB3 0.00 0.03 -0.24 -0.04 2.98 2.73 1jweA10 TYR 104 HD2 0.04 -0.05 -0.05 -0.04 7.15 7.04 1jweA10 TYR 104 HE2 0.08 -0.06 -0.01 -0.04 6.85 6.82 1jweA10 LEU 105 H 0.06 0.29 -0.46 -0.55 8.37 7.71 1jweA10 LEU 105 HA -0.02 0.07 0.50 -0.75 4.35 4.15 1jweA10 LEU 105 HB2 -0.37 0.10 0.12 -0.04 1.64 1.44 1jweA10 LEU 105 HB3 -0.20 -0.02 0.02 -0.04 1.64 1.39 1jweA10 LEU 105 HG -0.05 0.09 -0.02 -0.04 1.64 1.63 1jweA10 LEU 105 HD13 -0.23 -0.01 -0.08 -0.04 0.93 0.57 1jweA10 LEU 105 HD23 0.01 0.01 -0.12 -0.04 0.89 0.75 1jweA10 ALA 106 H -0.01 0.53 -0.05 -0.55 8.40 8.33 1jweA10 ALA 106 HA 0.00 -0.00 0.43 -0.75 4.34 4.01 1jweA10 ALA 106 HB3 0.15 0.02 0.07 -0.04 1.41 1.61 1jweA10 GLU 107 H -0.00 0.64 -0.16 -0.55 8.60 8.53 1jweA10 GLU 107 HA -0.04 0.03 0.30 -0.75 4.29 3.83 1jweA10 GLU 107 HB2 -0.06 0.11 0.06 -0.04 2.09 2.17 1jweA10 GLU 107 HB3 -0.24 0.07 0.05 -0.04 1.99 1.83 1jweA10 GLU 107 HG2 -0.11 -0.01 -0.04 -0.04 2.34 2.14 1jweA10 GLU 107 HG3 -0.09 -0.00 -0.04 -0.04 2.34 2.16 1jweA10 LEU 108 H -0.12 0.56 -0.17 -0.55 8.37 8.09 1jweA10 LEU 108 HA -0.11 -0.00 0.37 -0.75 4.35 3.84 1jweA10 LEU 108 HB2 -0.05 0.08 0.22 -0.04 1.64 1.86 1jweA10 LEU 108 HB3 -0.05 -0.04 -0.09 -0.04 1.64 1.42 1jweA10 LEU 108 HG -0.20 0.05 0.06 -0.04 1.64 1.52 1jweA10 LEU 108 HD13 0.16 -0.02 -0.12 -0.04 0.93 0.91 1jweA10 LEU 108 HD23 -0.08 -0.03 0.03 -0.04 0.89 0.77 1jweA10 SER 109 H -0.05 0.64 -0.13 -0.55 8.46 8.38 1jweA10 SER 109 HA -0.02 -0.02 0.47 -0.75 4.49 4.17 1jweA10 SER 109 HB2 -0.04 -0.02 0.14 -0.04 3.95 4.00 1jweA10 SER 109 HB3 -0.02 0.10 0.18 -0.04 3.93 4.14 1jweA10 LYS 110 H -0.03 0.59 -0.14 -0.55 8.42 8.29 1jweA10 LYS 110 HA -0.01 0.02 0.52 -0.75 4.32 4.10 1jweA10 LYS 110 HB2 -0.02 0.09 0.12 -0.04 1.87 2.02 1jweA10 LYS 110 HB3 -0.01 -0.06 0.11 -0.04 1.79 1.79 1jweA10 LYS 110 HG2 0.01 -0.04 0.04 -0.04 1.46 1.42 1jweA10 LYS 110 HG3 0.01 0.06 0.07 -0.04 1.46 1.55 1jweA10 LYS 110 HD2 0.01 -0.02 -0.11 -0.04 1.69 1.54 1jweA10 LYS 110 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 1jweA10 LYS 110 HE2 0.04 -0.04 -0.01 -0.04 2.99 2.94 1jweA10 LYS 110 HE3 0.03 -0.03 -0.03 -0.04 2.99 2.92 1jweA10 ASN 111 H -0.05 0.32 -0.59 -0.55 8.53 7.67 1jweA10 ASN 111 HA -0.05 0.07 0.62 -0.75 4.76 4.65 1jweA10 ASN 111 HB2 -0.08 0.11 0.04 -0.04 2.88 2.91 1jweA10 ASN 111 HB3 -0.09 0.07 0.02 -0.04 2.79 2.76 1jweA10 ASN 111 HD21 -0.09 -0.01 -0.03 -0.04 7.03 6.85 1jweA10 ASN 111 HD22 -0.07 -0.08 0.02 -0.04 7.74 7.58 1jweA10 THR 112 H -0.03 0.27 -0.66 -0.55 8.28 7.31 1jweA10 THR 112 HA -0.03 0.13 0.78 -0.75 4.39 4.52 1jweA10 THR 112 HB 0.00 0.03 0.15 -0.04 4.32 4.46 1jweA10 THR 112 HG23 0.02 -0.06 -0.05 -0.04 1.22 1.09 1jweA10 PRO 113 HA 0.02 0.22 0.55 -0.51 4.44 4.72 1jweA10 PRO 113 HB2 0.10 -0.00 0.16 -0.04 2.28 2.50 1jweA10 PRO 113 HB3 0.04 0.11 0.06 -0.04 2.02 2.19 1jweA10 PRO 113 HG2 0.16 -0.21 -0.01 -0.04 2.03 1.92 1jweA10 PRO 113 HG3 0.09 0.08 0.04 -0.04 2.03 2.21 1jweA10 PRO 113 HD2 0.01 0.04 0.23 -0.04 3.68 3.91 1jweA10 PRO 113 HD3 -0.08 0.44 0.28 -0.04 3.65 4.25 1jweA10 SER 114 H 0.02 0.58 -0.51 -0.55 8.46 8.01 1jweA10 SER 114 HA 0.02 0.09 0.22 -0.75 4.49 4.07 1jweA10 SER 114 HB2 0.03 0.07 0.02 -0.04 3.95 4.02 1jweA10 SER 114 HB3 0.02 0.01 0.18 -0.04 3.93 4.11 1jweA10 ALA 115 H 0.05 0.06 -0.57 -0.55 8.40 7.39 1jweA10 ALA 115 HA 0.08 -0.00 0.21 -0.75 4.34 3.88 1jweA10 ALA 115 HB3 0.05 0.04 0.02 -0.04 1.41 1.48 1jweA10 ALA 116 H 0.06 0.54 -0.49 -0.55 8.40 7.96 1jweA10 ALA 116 HA 0.03 0.09 0.16 -0.75 4.34 3.86 1jweA10 ALA 116 HB3 0.04 0.02 0.07 -0.04 1.41 1.49 1jweA10 ASN 117 H 0.08 0.05 -0.55 -0.55 8.53 7.58 1jweA10 ASN 117 HA -0.02 0.12 0.33 -0.75 4.76 4.43 1jweA10 ASN 117 HB2 -0.08 0.15 -0.05 -0.04 2.88 2.87 1jweA10 ASN 117 HB3 -0.24 -0.02 0.13 -0.04 2.79 2.61 1jweA10 ASN 117 HD21 -0.11 0.04 0.03 -0.04 7.03 6.95 1jweA10 ASN 117 HD22 -0.08 0.02 0.04 -0.04 7.74 7.68 1jweA10 ILE 118 H 0.06 0.67 -0.02 -0.55 8.25 8.41 1jweA10 ILE 118 HA 0.27 0.08 0.46 -0.75 4.18 4.23 1jweA10 ILE 118 HB 0.10 0.02 0.17 -0.04 1.89 2.13 1jweA10 ILE 118 HG12 0.08 -0.04 -0.07 -0.04 1.49 1.42 1jweA10 ILE 118 HG13 0.11 0.03 0.02 -0.04 1.21 1.33 1jweA10 ILE 118 HG23 0.05 0.04 0.06 -0.04 0.93 1.04 1jweA10 ILE 118 HD13 0.07 0.03 0.02 -0.04 0.88 0.96 1jweA10 SER 119 H 0.03 0.20 -0.07 -0.55 8.46 8.07 1jweA10 SER 119 HA 0.00 0.09 0.34 -0.75 4.49 4.17 1jweA10 SER 119 HB2 -0.00 0.05 0.08 -0.04 3.95 4.04 1jweA10 SER 119 HB3 -0.02 -0.01 0.04 -0.04 3.93 3.90 1jweA10 ALA 120 H -0.07 0.11 -0.46 -0.55 8.40 7.44 1jweA10 ALA 120 HA -0.08 0.07 0.31 -0.75 4.34 3.89 1jweA10 ALA 120 HB3 -0.19 0.06 0.08 -0.04 1.41 1.31 1jweA10 TYR 121 H -0.02 0.35 -0.22 -0.55 8.29 7.84 1jweA10 TYR 121 HA -0.02 0.04 0.65 -0.75 4.56 4.48 1jweA10 TYR 121 HB2 -0.00 0.10 0.19 -0.04 3.06 3.31 1jweA10 TYR 121 HB3 -0.01 0.00 0.08 -0.04 2.98 3.02 1jweA10 TYR 121 HD2 -0.00 -0.07 -0.04 -0.04 7.15 6.99 1jweA10 TYR 121 HE2 0.00 -0.03 -0.06 -0.04 6.85 6.71 1jweA10 ALA 122 H 0.08 0.68 -0.03 -0.55 8.40 8.58 1jweA10 ALA 122 HA -0.03 -0.02 0.43 -0.75 4.34 3.97 1jweA10 ALA 122 HB3 -0.01 0.04 0.08 -0.04 1.41 1.47 1jweA10 ASP 123 H -0.02 0.63 -0.10 -0.55 8.40 8.35 1jweA10 ASP 123 HA -0.05 0.05 0.42 -0.75 4.63 4.30 1jweA10 ASP 123 HB2 -0.05 0.15 0.13 -0.04 2.71 2.90 1jweA10 ASP 123 HB3 -0.05 -0.02 0.00 -0.04 2.70 2.59 1jweA10 ILE 124 H -0.01 0.35 -0.35 -0.55 8.25 7.68 1jweA10 ILE 124 HA -0.03 0.03 0.53 -0.75 4.18 3.96 1jweA10 ILE 124 HB 0.08 0.10 0.28 -0.04 1.89 2.32 1jweA10 ILE 124 HG12 -0.01 -0.02 0.07 -0.04 1.49 1.49 1jweA10 ILE 124 HG13 -0.03 0.09 0.09 -0.04 1.21 1.33 1jweA10 ILE 124 HG23 0.05 -0.03 -0.01 -0.04 0.93 0.89 1jweA10 ILE 124 HD13 0.00 -0.03 -0.01 -0.04 0.88 0.80 1jweA10 VAL 125 H -0.04 0.59 -0.06 -0.55 8.24 8.18 1jweA10 VAL 125 HA -0.12 -0.05 0.39 -0.75 4.13 3.60 1jweA10 VAL 125 HB -0.29 0.12 0.08 -0.04 2.12 1.99 1jweA10 VAL 125 HG13 -0.72 -0.02 -0.13 -0.04 0.97 0.06 1jweA10 VAL 125 HG23 -0.08 0.01 -0.09 -0.04 0.95 0.76 1jweA10 ARG 126 H -0.14 0.64 -0.15 -0.55 8.46 8.27 1jweA10 ARG 126 HA -0.15 -0.00 0.43 -0.75 4.34 3.86 1jweA10 ARG 126 HB2 -0.12 0.04 0.01 -0.04 1.90 1.79 1jweA10 ARG 126 HB3 -0.09 0.05 0.14 -0.04 1.80 1.86 1jweA10 ARG 126 HG2 -0.07 0.06 0.08 -0.04 1.67 1.70 1jweA10 ARG 126 HG3 -0.07 -0.07 -0.10 -0.04 1.67 1.39 1jweA10 ARG 126 HD2 -0.09 -0.20 0.16 -0.04 3.22 3.05 1jweA10 ARG 126 HD3 -0.10 0.17 0.17 -0.04 3.22 3.41 1jweA10 GLU 127 H -0.08 0.58 -0.20 -0.55 8.60 8.36 1jweA10 GLU 127 HA -0.06 -0.00 0.44 -0.75 4.29 3.91 1jweA10 GLU 127 HB2 -0.05 0.15 0.21 -0.04 2.09 2.35 1jweA10 GLU 127 HB3 -0.05 0.07 0.19 -0.04 1.99 2.16 1jweA10 GLU 127 HG2 -0.04 -0.02 0.02 -0.04 2.34 2.26 1jweA10 GLU 127 HG3 -0.05 -0.04 -0.01 -0.04 2.34 2.19 1jweA10 ARG 128 H -0.08 0.62 -0.10 -0.55 8.46 8.34 1jweA10 ARG 128 HA -0.11 0.01 0.38 -0.75 4.34 3.88 1jweA10 ARG 128 HB2 -0.10 0.08 0.05 -0.04 1.90 1.89 1jweA10 ARG 128 HB3 -0.14 -0.11 0.04 -0.04 1.80 1.55 1jweA10 ARG 128 HG2 -0.05 0.18 -0.06 -0.04 1.67 1.70 1jweA10 ARG 128 HG3 -0.05 -0.18 -0.39 -0.04 1.67 1.00 1jweA10 ARG 128 HD2 -0.09 -0.07 -0.03 -0.04 3.22 2.99 1jweA10 ARG 128 HD3 -0.06 -0.05 -0.06 -0.04 3.22 3.01 1jweA10 ALA 129 H -0.11 0.43 -0.30 -0.55 8.40 7.88 1jweA10 ALA 129 HA -0.08 0.03 0.59 -0.75 4.34 4.13 1jweA10 ALA 129 HB3 -0.11 0.03 0.16 -0.04 1.41 1.45 1jweA10 VAL 130 H -0.07 0.70 0.06 -0.55 8.24 8.37 1jweA10 VAL 130 HA -0.05 0.01 0.49 -0.75 4.13 3.83 1jweA10 VAL 130 HB -0.05 0.10 0.22 -0.04 2.12 2.34 1jweA10 VAL 130 HG13 -0.04 -0.02 -0.01 -0.04 0.97 0.87 1jweA10 VAL 130 HG23 -0.05 0.03 0.06 -0.04 0.95 0.95 1jweA10 VAL 131 H -0.07 0.65 -0.07 -0.55 8.24 8.19 1jweA10 VAL 131 HA -0.06 0.03 0.37 -0.75 4.13 3.71 1jweA10 VAL 131 HB -0.10 0.06 0.16 -0.04 2.12 2.20 1jweA10 VAL 131 HG13 -0.10 -0.02 -0.04 -0.04 0.97 0.77 1jweA10 VAL 131 HG23 -0.07 -0.00 0.03 -0.04 0.95 0.87 1jweA10 ARG 132 H -0.09 0.34 -0.44 -0.55 8.46 7.71 1jweA10 ARG 132 HA -0.09 0.00 0.51 -0.75 4.34 4.01 1jweA10 ARG 132 HB2 -0.10 0.14 0.28 -0.04 1.90 2.19 1jweA10 ARG 132 HB3 -0.04 0.03 0.05 -0.04 1.80 1.80 1jweA10 ARG 132 HG2 -0.03 -0.06 0.04 -0.04 1.67 1.57 1jweA10 ARG 132 HG3 -0.04 -0.01 0.07 -0.04 1.67 1.64 1jweA10 ARG 132 HD2 -0.25 -0.03 0.02 -0.04 3.22 2.92 1jweA10 ARG 132 HD3 -0.22 0.07 0.01 -0.04 3.22 3.03 1jweA10 GLU 133 H -0.05 0.39 -0.18 -0.55 8.60 8.22 1jweA10 GLU 133 HA -0.02 0.01 0.53 -0.75 4.29 4.06 1jweA10 GLU 133 HB2 -0.02 -0.08 0.12 -0.04 2.09 2.07 1jweA10 GLU 133 HB3 -0.03 0.04 0.19 -0.04 1.99 2.15 1jweA10 GLU 133 HG2 -0.03 0.18 0.09 -0.04 2.34 2.54 1jweA10 GLU 133 HG3 -0.02 -0.04 -0.19 -0.04 2.34 2.05 1jweA10 MET 134 H -0.04 0.45 -0.20 -0.55 8.47 8.14 1jweA10 MET 134 HA -0.02 0.04 0.39 -0.75 4.52 4.17 1jweA10 MET 134 HB2 -0.04 0.07 0.17 -0.04 2.15 2.31 1jweA10 MET 134 HB3 -0.03 -0.07 0.17 -0.04 2.03 2.07 1jweA10 MET 134 HG2 -0.02 -0.03 -0.02 -0.04 2.63 2.51 1jweA10 MET 134 HG3 -0.03 0.14 0.03 -0.04 2.56 2.65 1jweA10 MET 134 HE3 -0.02 -0.01 -0.01 -0.04 2.10 2.01 1jweA10 ILE 135 H -0.02 0.54 -0.70 -0.55 8.25 7.52 1jweA10 ILE 135 HA -0.02 0.06 0.79 -0.75 4.18 4.25 1jweA10 ILE 135 HB -0.02 0.14 0.10 -0.04 1.89 2.07 1jweA10 ILE 135 HG12 -0.05 -0.04 -0.02 -0.04 1.49 1.34 1jweA10 ILE 135 HG13 -0.05 0.18 -0.18 -0.04 1.21 1.11 1jweA10 ILE 135 HG23 -0.01 -0.05 -0.06 -0.04 0.93 0.77 1jweA10 ILE 135 HD13 -0.06 -0.04 0.02 -0.04 0.88 0.75 1jweA10 SER 136 H -0.01 0.13 0.01 -0.55 8.46 8.04 1jweA10 SER 136 HA -0.01 0.02 0.16 -0.75 4.49 3.91 1jweA10 SER 136 HB2 -0.00 -0.04 -0.07 -0.04 3.95 3.80 1jweA10 SER 136 HB3 -0.00 0.19 0.14 -0.04 3.93 4.22