============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 16 1.000 -9.719 13.444 -10.220 -99.200 -91.000 TYR 17 0.840 -14.239 8.483 -10.131 -99.200 -91.000 HIS 25 0.900 -5.750 -7.510 0.276 -99.200 -91.000 PHE 28 1.000 0.268 -2.119 -5.213 -99.200 -91.000 PHE 31 1.000 0.519 -6.193 -10.809 -99.200 -91.000 PHE 40 1.000 1.055 7.252 5.913 -99.200 -91.000 PHE 46 1.000 -5.680 11.814 -0.961 -99.200 -91.000 TYR 52 0.840 3.154 -7.490 -3.500 -99.200 -91.000 HIS 60 0.900 8.885 -9.035 -12.296 -99.200 -91.000 TYR 71 0.840 -11.774 4.614 -9.798 -99.200 -91.000 PHE 81 1.000 11.559 -2.328 -3.567 -99.200 -91.000 TYR 91 0.840 -1.748 -2.866 17.920 -99.200 -91.000 TYR 99 0.840 -5.133 -7.415 3.713 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sjrA16 MET 40 HA -0.00 -0.03 0.12 -0.75 4.52 3.85 1sjrA16 MET 40 HB2 0.00 0.01 0.05 -0.04 2.15 2.17 1sjrA16 MET 40 HB3 0.00 0.01 0.17 -0.04 2.03 2.17 1sjrA16 MET 40 HG2 0.00 0.01 0.06 -0.04 2.63 2.66 1sjrA16 MET 40 HG3 0.00 -0.03 0.06 -0.04 2.56 2.55 1sjrA16 MET 40 HE3 -0.00 -0.00 0.02 -0.04 2.10 2.07 1sjrA16 ALA 41 H -0.00 0.22 -0.00 -0.55 8.40 8.07 1sjrA16 ALA 41 HA -0.00 0.16 0.53 -0.75 4.34 4.27 1sjrA16 ALA 41 HB3 -0.01 0.00 0.12 -0.04 1.41 1.48 1sjrA16 GLY 42 H -0.01 0.41 -0.54 -0.55 8.43 7.74 1sjrA16 GLY 42 HA2 -0.02 0.11 0.54 -0.51 4.01 4.12 1sjrA16 GLY 42 HA3 -0.01 -0.05 0.30 -0.51 4.01 3.73 1sjrA16 GLN 43 H -0.01 0.13 0.13 -0.55 8.47 8.17 1sjrA16 GLN 43 HA -0.05 0.20 0.89 -0.75 4.36 4.64 1sjrA16 GLN 43 HB2 -0.01 -0.03 0.05 -0.04 2.15 2.13 1sjrA16 GLN 43 HB3 0.01 0.01 0.00 -0.04 2.02 2.00 1sjrA16 GLN 43 HG2 0.02 -0.08 -0.02 -0.04 2.40 2.28 1sjrA16 GLN 43 HG3 -0.03 -0.02 0.04 -0.04 2.39 2.34 1sjrA16 GLN 43 HE21 -0.01 -0.05 -0.03 -0.04 6.97 6.84 1sjrA16 GLN 43 HE22 -0.03 0.02 -0.02 -0.04 7.69 7.61 1sjrA16 SER 44 H -0.02 0.17 0.05 -0.55 8.46 8.12 1sjrA16 SER 44 HA 0.06 0.21 0.70 -0.75 4.49 4.70 1sjrA16 SER 44 HB2 0.02 -0.00 -0.31 -0.04 3.95 3.62 1sjrA16 SER 44 HB3 0.06 -0.13 0.05 -0.04 3.93 3.86 1sjrA16 PRO 45 HA 0.30 0.03 0.36 -0.51 4.44 4.62 1sjrA16 PRO 45 HB2 0.27 -0.13 -0.19 -0.04 2.28 2.19 1sjrA16 PRO 45 HB3 0.18 -0.14 -0.56 -0.04 2.02 1.46 1sjrA16 PRO 45 HG2 0.12 0.36 -0.07 -0.04 2.03 2.40 1sjrA16 PRO 45 HG3 0.11 0.03 -0.55 -0.04 2.03 1.57 1sjrA16 PRO 45 HD2 0.08 0.22 0.08 -0.04 3.68 4.02 1sjrA16 PRO 45 HD3 0.09 0.08 -0.07 -0.04 3.65 3.71 1sjrA16 VAL 46 H 0.28 0.39 0.19 -0.55 8.24 8.56 1sjrA16 VAL 46 HA 0.01 0.20 0.97 -0.75 4.13 4.55 1sjrA16 VAL 46 HB 0.11 -0.06 -0.06 -0.04 2.12 2.07 1sjrA16 VAL 46 HG13 0.02 -0.04 -0.22 -0.04 0.97 0.68 1sjrA16 VAL 46 HG23 0.06 0.03 -0.72 -0.04 0.95 0.28 1sjrA16 LEU 47 H -0.16 0.22 0.08 -0.55 8.37 7.96 1sjrA16 LEU 47 HA -0.15 0.42 1.11 -0.75 4.35 4.98 1sjrA16 LEU 47 HB2 -0.44 -0.02 -0.01 -0.04 1.64 1.12 1sjrA16 LEU 47 HB3 -0.21 0.02 0.01 -0.04 1.64 1.42 1sjrA16 LEU 47 HG -0.11 -0.16 -0.19 -0.04 1.64 1.14 1sjrA16 LEU 47 HD13 0.07 0.06 -0.09 -0.04 0.93 0.93 1sjrA16 LEU 47 HD23 -0.43 0.06 -0.24 -0.04 0.89 0.25 1sjrA16 ARG 48 H -0.08 0.72 0.37 -0.55 8.46 8.92 1sjrA16 ARG 48 HA -0.06 0.08 1.03 -0.75 4.34 4.63 1sjrA16 ARG 48 HB2 0.03 -0.10 -0.07 -0.04 1.90 1.71 1sjrA16 ARG 48 HB3 0.01 0.03 -0.01 -0.04 1.80 1.80 1sjrA16 ARG 48 HG2 0.01 0.12 -0.15 -0.04 1.67 1.60 1sjrA16 ARG 48 HG3 0.10 -0.09 -0.10 -0.04 1.67 1.55 1sjrA16 ARG 48 HD2 0.03 0.01 -0.20 -0.04 3.22 3.01 1sjrA16 ARG 48 HD3 0.02 0.05 -0.31 -0.04 3.22 2.94 1sjrA16 ILE 49 H -0.06 0.58 0.28 -0.55 8.25 8.49 1sjrA16 ILE 49 HA 0.01 0.57 1.05 -0.75 4.18 5.06 1sjrA16 ILE 49 HB -0.00 -0.14 0.11 -0.04 1.89 1.82 1sjrA16 ILE 49 HG12 -0.09 -0.02 -0.24 -0.04 1.49 1.10 1sjrA16 ILE 49 HG13 -0.18 0.16 0.02 -0.04 1.21 1.17 1sjrA16 ILE 49 HG23 0.11 0.01 -0.13 -0.04 0.93 0.89 1sjrA16 ILE 49 HD13 -0.10 -0.02 -0.08 -0.04 0.88 0.64 1sjrA16 ILE 50 H 0.03 0.29 0.27 -0.55 8.25 8.28 1sjrA16 ILE 50 HA 0.00 0.12 1.05 -0.75 4.18 4.60 1sjrA16 ILE 50 HB 0.03 -0.03 0.13 -0.04 1.89 1.98 1sjrA16 ILE 50 HG12 -0.02 0.02 -0.19 -0.04 1.49 1.26 1sjrA16 ILE 50 HG13 0.00 -0.00 -0.51 -0.04 1.21 0.66 1sjrA16 ILE 50 HG23 0.03 0.04 -0.09 -0.04 0.93 0.87 1sjrA16 ILE 50 HD13 0.02 -0.00 -0.11 -0.04 0.88 0.75 1sjrA16 VAL 51 H 0.11 0.29 0.15 -0.55 8.24 8.23 1sjrA16 VAL 51 HA 0.06 0.26 0.51 -0.75 4.13 4.21 1sjrA16 VAL 51 HB -0.21 -0.08 0.01 -0.04 2.12 1.80 1sjrA16 VAL 51 HG13 -0.15 -0.01 -0.16 -0.04 0.97 0.61 1sjrA16 VAL 51 HG23 -0.09 -0.00 -0.15 -0.04 0.95 0.67 1sjrA16 GLU 52 H 0.11 0.60 0.09 -0.55 8.60 8.85 1sjrA16 GLU 52 HA 0.17 0.13 0.94 -0.75 4.29 4.77 1sjrA16 GLU 52 HB2 0.09 -0.01 0.20 -0.04 2.09 2.33 1sjrA16 GLU 52 HB3 0.08 -0.03 0.05 -0.04 1.99 2.05 1sjrA16 GLU 52 HG2 0.09 0.02 -0.47 -0.04 2.34 1.93 1sjrA16 GLU 52 HG3 0.06 0.02 -0.03 -0.04 2.34 2.35 1sjrA16 ASN 53 H 0.25 0.18 0.03 -0.55 8.53 8.44 1sjrA16 ASN 53 HA 0.08 0.03 0.40 -0.75 4.76 4.52 1sjrA16 ASN 53 HB2 0.31 0.02 0.58 -0.04 2.88 3.75 1sjrA16 ASN 53 HB3 0.13 0.01 0.15 -0.04 2.79 3.04 1sjrA16 ASN 53 HD21 0.14 -0.00 0.07 -0.04 7.03 7.20 1sjrA16 ASN 53 HD22 0.09 -0.04 -0.08 -0.04 7.74 7.67 1sjrA16 LEU 54 H 0.25 0.07 0.08 -0.55 8.37 8.23 1sjrA16 LEU 54 HA 0.09 0.03 0.42 -0.75 4.35 4.13 1sjrA16 LEU 54 HB2 -0.47 -0.00 0.04 -0.04 1.64 1.16 1sjrA16 LEU 54 HB3 0.02 0.05 -0.03 -0.04 1.64 1.63 1sjrA16 LEU 54 HG -0.04 -0.10 -0.09 -0.04 1.64 1.37 1sjrA16 LEU 54 HD13 -0.27 0.02 0.01 -0.04 0.93 0.65 1sjrA16 LEU 54 HD23 -0.13 -0.00 -0.11 -0.04 0.89 0.61 1sjrA16 PHE 55 H 0.15 0.05 0.11 -0.55 8.34 8.10 1sjrA16 PHE 55 HA -0.19 0.22 0.81 -0.75 4.62 4.72 1sjrA16 PHE 55 HB2 -0.21 -0.12 0.07 -0.04 3.15 2.85 1sjrA16 PHE 55 HB3 -0.70 0.03 -0.02 -0.04 3.06 2.33 1sjrA16 PHE 55 HD2 -0.13 -0.05 -0.12 -0.04 7.28 6.94 1sjrA16 PHE 55 HE2 -0.03 0.05 0.06 -0.04 7.38 7.42 1sjrA16 PHE 55 HZ -0.01 0.00 0.03 -0.04 7.32 7.30 1sjrA16 TYR 56 H 0.15 0.03 0.14 -0.55 8.29 8.06 1sjrA16 TYR 56 HA -0.01 0.27 0.85 -0.75 4.56 4.92 1sjrA16 TYR 56 HB2 -0.14 -0.05 -0.01 -0.04 3.06 2.83 1sjrA16 TYR 56 HB3 -0.04 0.10 -0.01 -0.04 2.98 2.99 1sjrA16 TYR 56 HD2 -0.36 -0.01 -0.00 -0.04 7.15 6.74 1sjrA16 TYR 56 HE2 -0.26 -0.02 -0.03 -0.04 6.85 6.50 1sjrA16 PRO 57 HA 0.05 0.01 0.35 -0.51 4.44 4.34 1sjrA16 PRO 57 HB2 0.08 0.01 0.20 -0.04 2.28 2.53 1sjrA16 PRO 57 HB3 0.05 0.04 0.10 -0.04 2.02 2.17 1sjrA16 PRO 57 HG2 0.06 0.03 0.10 -0.04 2.03 2.18 1sjrA16 PRO 57 HG3 0.04 0.05 0.09 -0.04 2.03 2.17 1sjrA16 PRO 57 HD2 0.16 0.09 0.17 -0.04 3.68 4.05 1sjrA16 PRO 57 HD3 0.06 0.23 0.26 -0.04 3.65 4.15 1sjrA16 VAL 58 H 0.04 0.11 0.33 -0.55 8.24 8.17 1sjrA16 VAL 58 HA 0.10 0.12 0.57 -0.75 4.13 4.16 1sjrA16 VAL 58 HB 0.04 -0.07 0.16 -0.04 2.12 2.21 1sjrA16 VAL 58 HG13 0.17 -0.00 0.00 -0.04 0.97 1.10 1sjrA16 VAL 58 HG23 -0.07 -0.00 -0.07 -0.04 0.95 0.77 1sjrA16 THR 59 H 0.04 0.21 0.19 -0.55 8.28 8.16 1sjrA16 THR 59 HA 0.03 0.20 0.52 -0.75 4.39 4.38 1sjrA16 THR 59 HB 0.04 0.20 0.05 -0.04 4.32 4.57 1sjrA16 THR 59 HG23 0.04 -0.02 -0.24 -0.04 1.22 0.96 1sjrA16 LEU 60 H 0.05 0.26 0.15 -0.55 8.37 8.28 1sjrA16 LEU 60 HA 0.07 0.14 0.50 -0.75 4.35 4.31 1sjrA16 LEU 60 HB2 0.07 -0.02 0.11 -0.04 1.64 1.76 1sjrA16 LEU 60 HB3 0.09 0.03 -0.08 -0.04 1.64 1.64 1sjrA16 LEU 60 HG 0.05 -0.04 -0.03 -0.04 1.64 1.57 1sjrA16 LEU 60 HD13 0.04 0.08 0.08 -0.04 0.93 1.09 1sjrA16 LEU 60 HD23 0.02 0.08 -0.23 -0.04 0.89 0.72 1sjrA16 ASP 61 H 0.09 0.15 -0.00 -0.55 8.40 8.08 1sjrA16 ASP 61 HA 0.17 0.09 0.29 -0.75 4.63 4.42 1sjrA16 ASP 61 HB2 0.06 0.01 -0.05 -0.04 2.71 2.68 1sjrA16 ASP 61 HB3 0.07 0.08 0.03 -0.04 2.70 2.84 1sjrA16 VAL 62 H 0.06 -0.00 -0.94 -0.55 8.24 6.81 1sjrA16 VAL 62 HA -0.00 0.14 0.48 -0.75 4.13 3.99 1sjrA16 VAL 62 HB 0.02 0.09 0.10 -0.04 2.12 2.30 1sjrA16 VAL 62 HG13 -0.07 0.01 -0.09 -0.04 0.97 0.78 1sjrA16 VAL 62 HG23 -0.00 -0.02 -0.07 -0.04 0.95 0.83 1sjrA16 LEU 63 H 0.08 0.28 0.08 -0.55 8.37 8.26 1sjrA16 LEU 63 HA 0.14 0.07 0.41 -0.75 4.35 4.21 1sjrA16 LEU 63 HB2 0.13 0.01 0.07 -0.04 1.64 1.81 1sjrA16 LEU 63 HB3 0.08 0.03 0.18 -0.04 1.64 1.89 1sjrA16 LEU 63 HG 0.16 0.05 -0.01 -0.04 1.64 1.79 1sjrA16 LEU 63 HD13 0.06 0.00 -0.25 -0.04 0.93 0.70 1sjrA16 LEU 63 HD23 0.06 -0.01 0.00 -0.04 0.89 0.89 1sjrA16 HIS 64 H 0.20 0.65 -0.23 -0.55 8.41 8.49 1sjrA16 HIS 64 HA 0.09 0.05 0.39 -0.75 4.63 4.41 1sjrA16 HIS 64 HB2 0.22 -0.02 -0.08 -0.04 3.26 3.34 1sjrA16 HIS 64 HB3 0.03 0.03 0.01 -0.04 3.20 3.23 1sjrA16 HIS 64 HD2 -0.23 -0.02 -0.08 -0.04 6.97 6.60 1sjrA16 HIS 64 HE1 -0.49 0.03 0.02 -0.04 7.75 7.26 1sjrA16 GLN 65 H -0.02 0.41 -0.14 -0.55 8.47 8.18 1sjrA16 GLN 65 HA -0.30 0.01 0.33 -0.75 4.36 3.64 1sjrA16 GLN 65 HB2 -0.06 0.15 0.17 -0.04 2.15 2.36 1sjrA16 GLN 65 HB3 -0.10 -0.01 0.05 -0.04 2.02 1.92 1sjrA16 GLN 65 HG2 -0.19 -0.02 0.04 -0.04 2.40 2.18 1sjrA16 GLN 65 HG3 -0.14 0.00 0.07 -0.04 2.39 2.29 1sjrA16 GLN 65 HE21 -0.05 -0.02 -0.01 -0.04 6.97 6.85 1sjrA16 GLN 65 HE22 -0.08 -0.01 -0.00 -0.04 7.69 7.56 1sjrA16 ILE 66 H 0.05 0.10 -1.10 -0.55 8.25 6.75 1sjrA16 ILE 66 HA -0.03 0.09 0.50 -0.75 4.18 3.98 1sjrA16 ILE 66 HB 0.13 0.16 0.22 -0.04 1.89 2.35 1sjrA16 ILE 66 HG12 -0.06 -0.01 0.01 -0.04 1.49 1.38 1sjrA16 ILE 66 HG13 -0.02 0.23 -0.04 -0.04 1.21 1.34 1sjrA16 ILE 66 HG23 -0.30 -0.02 -0.13 -0.04 0.93 0.44 1sjrA16 ILE 66 HD13 -0.05 -0.02 -0.04 -0.04 0.88 0.72 1sjrA16 PHE 67 H 0.38 0.46 0.11 -0.55 8.34 8.74 1sjrA16 PHE 67 HA 0.37 0.07 0.48 -0.75 4.62 4.78 1sjrA16 PHE 67 HB2 -0.03 0.07 0.08 -0.04 3.15 3.22 1sjrA16 PHE 67 HB3 -0.05 -0.05 -0.07 -0.04 3.06 2.85 1sjrA16 PHE 67 HD2 0.01 0.10 0.00 -0.04 7.28 7.36 1sjrA16 PHE 67 HE2 -0.07 -0.02 -0.14 -0.04 7.38 7.11 1sjrA16 PHE 67 HZ -0.07 0.01 -0.18 -0.04 7.32 7.05 1sjrA16 SER 68 H 0.15 0.54 -0.15 -0.55 8.46 8.46 1sjrA16 SER 68 HA 0.19 0.15 0.41 -0.75 4.49 4.49 1sjrA16 SER 68 HB2 -0.16 -0.10 0.03 -0.04 3.95 3.67 1sjrA16 SER 68 HB3 -0.33 0.09 0.03 -0.04 3.93 3.68 1sjrA16 LYS 69 H 0.06 0.23 -1.01 -0.55 8.42 7.14 1sjrA16 LYS 69 HA -0.09 0.03 0.47 -0.75 4.32 3.97 1sjrA16 LYS 69 HB2 -0.15 0.13 0.09 -0.04 1.87 1.90 1sjrA16 LYS 69 HB3 -0.40 0.02 0.08 -0.04 1.79 1.46 1sjrA16 LYS 69 HG2 -0.32 -0.04 -0.07 -0.04 1.46 0.99 1sjrA16 LYS 69 HG3 -0.18 -0.04 0.03 -0.04 1.46 1.23 1sjrA16 LYS 69 HD2 -0.19 0.01 0.02 -0.04 1.69 1.48 1sjrA16 LYS 69 HD3 -0.43 0.04 -0.01 -0.04 1.68 1.24 1sjrA16 LYS 69 HE2 -0.25 -0.00 -0.02 -0.04 2.99 2.68 1sjrA16 LYS 69 HE3 -0.24 -0.03 -0.02 -0.04 2.99 2.66 1sjrA16 PHE 70 H 0.24 0.28 0.05 -0.55 8.34 8.35 1sjrA16 PHE 70 HA -0.02 0.03 0.47 -0.75 4.62 4.35 1sjrA16 PHE 70 HB2 0.25 0.07 0.13 -0.04 3.15 3.56 1sjrA16 PHE 70 HB3 0.04 -0.08 0.19 -0.04 3.06 3.17 1sjrA16 PHE 70 HD2 -0.03 -0.00 0.05 -0.04 7.28 7.26 1sjrA16 PHE 70 HE2 -0.10 0.02 -0.05 -0.04 7.38 7.21 1sjrA16 PHE 70 HZ -0.08 0.07 -0.06 -0.04 7.32 7.21 1sjrA16 GLY 71 H 0.19 0.34 -0.85 -0.55 8.43 7.56 1sjrA16 GLY 71 HA2 -0.05 -0.00 0.26 -0.51 4.01 3.70 1sjrA16 GLY 71 HA3 -0.40 -0.06 0.38 -0.51 4.01 3.43 1sjrA16 THR 72 H 0.05 0.03 0.13 -0.55 8.28 7.95 1sjrA16 THR 72 HA 0.14 0.15 0.56 -0.75 4.39 4.49 1sjrA16 THR 72 HB 0.12 -0.07 0.07 -0.04 4.32 4.40 1sjrA16 THR 72 HG23 0.08 0.03 -0.03 -0.04 1.22 1.26 1sjrA16 VAL 73 H 0.20 0.20 0.15 -0.55 8.24 8.24 1sjrA16 VAL 73 HA 0.17 0.09 0.68 -0.75 4.13 4.32 1sjrA16 VAL 73 HB 0.28 -0.02 0.11 -0.04 2.12 2.44 1sjrA16 VAL 73 HG13 0.13 -0.03 -0.13 -0.04 0.97 0.91 1sjrA16 VAL 73 HG23 0.21 0.02 -0.12 -0.04 0.95 1.03 1sjrA16 LEU 74 H 0.15 0.47 0.26 -0.55 8.37 8.69 1sjrA16 LEU 74 HA 0.14 0.13 0.45 -0.75 4.35 4.32 1sjrA16 LEU 74 HB2 0.08 0.27 0.20 -0.04 1.64 2.16 1sjrA16 LEU 74 HB3 0.05 -0.07 -0.02 -0.04 1.64 1.56 1sjrA16 LEU 74 HG 0.07 -0.02 0.01 -0.04 1.64 1.66 1sjrA16 LEU 74 HD13 0.12 -0.00 -0.14 -0.04 0.93 0.87 1sjrA16 LEU 74 HD23 0.07 -0.00 -0.03 -0.04 0.89 0.89 1sjrA16 LYS 75 H 0.05 0.26 0.16 -0.55 8.42 8.34 1sjrA16 LYS 75 HA -0.24 0.02 0.82 -0.75 4.32 4.16 1sjrA16 LYS 75 HB2 -0.04 -0.02 -0.01 -0.04 1.87 1.76 1sjrA16 LYS 75 HB3 -0.10 0.07 0.15 -0.04 1.79 1.86 1sjrA16 LYS 75 HG2 -0.09 -0.01 0.03 -0.04 1.46 1.34 1sjrA16 LYS 75 HG3 -0.07 0.10 -0.23 -0.04 1.46 1.22 1sjrA16 LYS 75 HD2 -0.00 -0.03 -0.18 -0.04 1.69 1.43 1sjrA16 LYS 75 HD3 -0.03 0.04 -0.04 -0.04 1.68 1.62 1sjrA16 LYS 75 HE2 -0.04 0.10 -0.01 -0.04 2.99 3.01 1sjrA16 LYS 75 HE3 -0.05 -0.09 -0.09 -0.04 2.99 2.72 1sjrA16 ILE 76 H -0.21 0.73 0.30 -0.55 8.25 8.53 1sjrA16 ILE 76 HA -0.05 0.11 0.51 -0.75 4.18 4.00 1sjrA16 ILE 76 HB -0.10 -0.07 -0.16 -0.04 1.89 1.51 1sjrA16 ILE 76 HG12 0.00 0.08 0.24 -0.04 1.49 1.77 1sjrA16 ILE 76 HG13 0.21 -0.00 -0.55 -0.04 1.21 0.82 1sjrA16 ILE 76 HG23 0.03 0.00 -0.08 -0.04 0.93 0.84 1sjrA16 ILE 76 HD13 0.23 -0.02 -0.13 -0.04 0.88 0.91 1sjrA16 ILE 77 H 0.00 0.43 0.23 -0.55 8.25 8.36 1sjrA16 ILE 77 HA 0.02 0.18 0.96 -0.75 4.18 4.58 1sjrA16 ILE 77 HB 0.09 -0.12 -0.02 -0.04 1.89 1.80 1sjrA16 ILE 77 HG12 -0.01 0.10 -0.06 -0.04 1.49 1.48 1sjrA16 ILE 77 HG13 -0.01 -0.15 -0.66 -0.04 1.21 0.35 1sjrA16 ILE 77 HG23 0.10 0.02 0.00 -0.04 0.93 1.01 1sjrA16 ILE 77 HD13 -0.01 -0.02 -0.30 -0.04 0.88 0.51 1sjrA16 THR 78 H 0.13 0.35 0.26 -0.55 8.28 8.46 1sjrA16 THR 78 HA 0.08 0.18 0.95 -0.75 4.39 4.84 1sjrA16 THR 78 HB 0.04 0.01 0.24 -0.04 4.32 4.56 1sjrA16 THR 78 HG23 0.03 -0.02 -0.07 -0.04 1.22 1.12 1sjrA16 PHE 79 H -0.17 0.45 0.37 -0.55 8.34 8.43 1sjrA16 PHE 79 HA 0.04 0.10 0.50 -0.75 4.62 4.50 1sjrA16 PHE 79 HB2 0.01 -0.08 0.12 -0.04 3.15 3.16 1sjrA16 PHE 79 HB3 0.01 0.18 -0.06 -0.04 3.06 3.15 1sjrA16 PHE 79 HD2 0.01 -0.04 -0.43 -0.04 7.28 6.78 1sjrA16 PHE 79 HE2 0.01 -0.01 -0.15 -0.04 7.38 7.18 1sjrA16 PHE 79 HZ 0.01 0.02 -0.11 -0.04 7.32 7.19 1sjrA16 THR 80 H 0.24 0.21 0.10 -0.55 8.28 8.28 1sjrA16 THR 80 HA -0.07 0.41 0.61 -0.75 4.39 4.58 1sjrA16 THR 80 HB 0.00 -0.05 0.00 -0.04 4.32 4.23 1sjrA16 THR 80 HG23 -0.10 -0.02 -0.24 -0.04 1.22 0.81 1sjrA16 LYS 81 H -0.06 0.86 0.16 -0.55 8.42 8.83 1sjrA16 LYS 81 HA 0.13 0.08 0.72 -0.75 4.32 4.50 1sjrA16 LYS 81 HB2 0.26 -0.01 0.02 -0.04 1.87 2.09 1sjrA16 LYS 81 HB3 0.03 0.10 0.15 -0.04 1.79 2.02 1sjrA16 LYS 81 HG2 0.08 0.02 -0.06 -0.04 1.46 1.47 1sjrA16 LYS 81 HG3 0.04 0.04 -0.29 -0.04 1.46 1.21 1sjrA16 LYS 81 HD2 0.11 -0.05 0.06 -0.04 1.69 1.76 1sjrA16 LYS 81 HD3 0.12 0.00 -0.03 -0.04 1.68 1.74 1sjrA16 LYS 81 HE2 0.03 0.02 -0.08 -0.04 2.99 2.92 1sjrA16 LYS 81 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 1sjrA16 ASN 82 H 0.03 0.21 0.18 -0.55 8.53 8.40 1sjrA16 ASN 82 HA -0.01 0.03 0.31 -0.75 4.76 4.34 1sjrA16 ASN 82 HB2 0.01 -0.05 -0.12 -0.04 2.88 2.68 1sjrA16 ASN 82 HB3 -0.01 0.14 0.05 -0.04 2.79 2.93 1sjrA16 ASN 82 HD21 -0.02 0.04 0.08 -0.04 7.03 7.10 1sjrA16 ASN 82 HD22 -0.01 -0.01 0.04 -0.04 7.74 7.71 1sjrA16 ASN 83 H -0.03 0.02 -0.60 -0.55 8.53 7.37 1sjrA16 ASN 83 HA -0.11 -0.05 0.17 -0.75 4.76 4.02 1sjrA16 ASN 83 HB2 -0.06 -0.07 -0.36 -0.04 2.88 2.35 1sjrA16 ASN 83 HB3 -0.09 0.18 0.47 -0.04 2.79 3.30 1sjrA16 ASN 83 HD21 -0.06 0.04 0.04 -0.04 7.03 7.01 1sjrA16 ASN 83 HD22 -0.07 -0.03 0.03 -0.04 7.74 7.63 1sjrA16 GLN 84 H -0.12 -0.14 -0.40 -0.55 8.47 7.26 1sjrA16 GLN 84 HA -0.46 0.12 0.78 -0.75 4.36 4.06 1sjrA16 GLN 84 HB2 -0.08 0.18 0.12 -0.04 2.15 2.32 1sjrA16 GLN 84 HB3 -0.09 0.03 0.05 -0.04 2.02 1.97 1sjrA16 GLN 84 HG2 -0.16 0.17 0.02 -0.04 2.40 2.39 1sjrA16 GLN 84 HG3 -0.08 0.08 -0.27 -0.04 2.39 2.09 1sjrA16 GLN 84 HE21 -0.05 0.03 -0.01 -0.04 6.97 6.90 1sjrA16 GLN 84 HE22 -0.02 -0.04 -0.01 -0.04 7.69 7.58 1sjrA16 PHE 85 H -1.09 0.13 0.12 -0.55 8.34 6.95 1sjrA16 PHE 85 HA -0.13 0.25 0.69 -0.75 4.62 4.68 1sjrA16 PHE 85 HB2 -0.05 0.03 0.03 -0.04 3.15 3.12 1sjrA16 PHE 85 HB3 -0.04 -0.02 0.09 -0.04 3.06 3.06 1sjrA16 PHE 85 HD2 -0.03 0.03 0.10 -0.04 7.28 7.34 1sjrA16 PHE 85 HE2 -0.01 0.10 -0.04 -0.04 7.38 7.39 1sjrA16 PHE 85 HZ -0.02 -0.21 0.06 -0.04 7.32 7.11 1sjrA16 GLN 86 H -0.15 0.48 0.55 -0.55 8.47 8.79 1sjrA16 GLN 86 HA -0.06 -0.01 0.78 -0.75 4.36 4.32 1sjrA16 GLN 86 HB2 -0.82 -0.14 0.01 -0.04 2.15 1.16 1sjrA16 GLN 86 HB3 -0.20 0.32 0.33 -0.04 2.02 2.42 1sjrA16 GLN 86 HG2 -0.13 0.27 -0.62 -0.04 2.40 1.88 1sjrA16 GLN 86 HG3 -0.53 -0.00 -0.15 -0.04 2.39 1.66 1sjrA16 GLN 86 HE21 -0.50 -0.06 -0.09 -0.04 6.97 6.28 1sjrA16 GLN 86 HE22 0.07 -0.02 -0.08 -0.04 7.69 7.62 1sjrA16 ALA 87 H -0.09 0.79 0.31 -0.55 8.40 8.88 1sjrA16 ALA 87 HA -0.01 0.30 1.16 -0.75 4.34 5.04 1sjrA16 ALA 87 HB3 -0.01 -0.02 0.04 -0.04 1.41 1.38 1sjrA16 LEU 88 H 0.07 0.48 0.26 -0.55 8.37 8.64 1sjrA16 LEU 88 HA -0.02 0.07 0.77 -0.75 4.35 4.41 1sjrA16 LEU 88 HB2 0.05 -0.08 0.02 -0.04 1.64 1.59 1sjrA16 LEU 88 HB3 0.02 0.00 0.04 -0.04 1.64 1.66 1sjrA16 LEU 88 HG 0.37 0.00 -0.09 -0.04 1.64 1.88 1sjrA16 LEU 88 HD13 0.07 0.00 -0.07 -0.04 0.93 0.89 1sjrA16 LEU 88 HD23 0.18 0.01 -0.08 -0.04 0.89 0.95 1sjrA16 LEU 89 H -0.10 0.28 0.27 -0.55 8.37 8.27 1sjrA16 LEU 89 HA -0.15 0.18 0.81 -0.75 4.35 4.44 1sjrA16 LEU 89 HB2 -0.49 0.10 -0.16 -0.04 1.64 1.05 1sjrA16 LEU 89 HB3 -0.49 -0.21 0.01 -0.04 1.64 0.90 1sjrA16 LEU 89 HG -0.24 0.07 0.12 -0.04 1.64 1.56 1sjrA16 LEU 89 HD13 -0.94 0.00 -0.09 -0.04 0.93 -0.14 1sjrA16 LEU 89 HD23 -0.66 -0.02 -0.17 -0.04 0.89 -0.01 1sjrA16 GLN 90 H -0.10 0.43 0.14 -0.55 8.47 8.39 1sjrA16 GLN 90 HA -0.01 0.23 1.14 -0.75 4.36 4.96 1sjrA16 GLN 90 HB2 -0.01 -0.10 -0.06 -0.04 2.15 1.94 1sjrA16 GLN 90 HB3 -0.00 -0.16 0.19 -0.04 2.02 2.01 1sjrA16 GLN 90 HG2 0.03 -0.09 0.03 -0.04 2.40 2.34 1sjrA16 GLN 90 HG3 0.06 0.37 -0.07 -0.04 2.39 2.70 1sjrA16 GLN 90 HE21 0.06 0.19 -0.09 -0.04 6.97 7.09 1sjrA16 GLN 90 HE22 0.04 0.08 0.02 -0.04 7.69 7.79 1sjrA16 TYR 91 H 0.08 0.25 0.01 -0.55 8.29 8.08 1sjrA16 TYR 91 HA 0.07 0.21 0.54 -0.75 4.56 4.62 1sjrA16 TYR 91 HB2 0.06 -0.05 -0.11 -0.04 3.06 2.91 1sjrA16 TYR 91 HB3 0.07 -0.15 -0.03 -0.04 2.98 2.83 1sjrA16 TYR 91 HD2 0.07 0.11 -0.25 -0.04 7.15 7.04 1sjrA16 TYR 91 HE2 0.18 0.20 -0.42 -0.04 6.85 6.77 1sjrA16 ALA 92 H 0.25 0.15 0.24 -0.55 8.40 8.49 1sjrA16 ALA 92 HA 0.10 0.23 0.81 -0.75 4.34 4.72 1sjrA16 ALA 92 HB3 0.08 0.03 0.11 -0.04 1.41 1.59 1sjrA16 ASP 93 H 0.05 0.04 0.10 -0.55 8.40 8.04 1sjrA16 ASP 93 HA 0.04 0.34 0.88 -0.75 4.63 5.13 1sjrA16 ASP 93 HB2 -0.02 0.01 0.04 -0.04 2.71 2.70 1sjrA16 ASP 93 HB3 -0.02 -0.20 0.05 -0.04 2.70 2.48 1sjrA16 PRO 94 HA 0.19 0.05 0.30 -0.51 4.44 4.48 1sjrA16 PRO 94 HB2 0.08 0.06 -0.02 -0.04 2.28 2.36 1sjrA16 PRO 94 HB3 0.12 0.07 0.01 -0.04 2.02 2.18 1sjrA16 PRO 94 HG2 0.05 0.10 0.01 -0.04 2.03 2.14 1sjrA16 PRO 94 HG3 0.08 0.06 -0.11 -0.04 2.03 2.02 1sjrA16 PRO 94 HD2 0.04 0.11 0.20 -0.04 3.68 3.99 1sjrA16 PRO 94 HD3 0.06 0.31 0.13 -0.04 3.65 4.11 1sjrA16 VAL 95 H 0.03 0.15 -0.37 -0.55 8.24 7.50 1sjrA16 VAL 95 HA 0.08 0.09 0.42 -0.75 4.13 3.97 1sjrA16 VAL 95 HB -0.05 -0.01 0.05 -0.04 2.12 2.07 1sjrA16 VAL 95 HG13 -0.16 0.03 -0.07 -0.04 0.97 0.73 1sjrA16 VAL 95 HG23 0.01 0.02 0.03 -0.04 0.95 0.97 1sjrA16 SER 96 H -0.10 0.25 -0.17 -0.55 8.46 7.90 1sjrA16 SER 96 HA -0.14 0.17 0.59 -0.75 4.49 4.35 1sjrA16 SER 96 HB2 -0.29 0.22 0.29 -0.04 3.95 4.13 1sjrA16 SER 96 HB3 -0.35 -0.10 0.21 -0.04 3.93 3.64 1sjrA16 ALA 97 H 0.02 0.16 -0.44 -0.55 8.40 7.60 1sjrA16 ALA 97 HA 0.41 0.13 0.51 -0.75 4.34 4.64 1sjrA16 ALA 97 HB3 0.25 0.00 -0.06 -0.04 1.41 1.56 1sjrA16 GLN 98 H 0.17 0.59 0.00 -0.55 8.47 8.69 1sjrA16 GLN 98 HA 0.12 0.06 0.41 -0.75 4.36 4.20 1sjrA16 GLN 98 HB2 0.27 0.04 0.20 -0.04 2.15 2.62 1sjrA16 GLN 98 HB3 0.16 0.01 0.00 -0.04 2.02 2.15 1sjrA16 GLN 98 HG2 0.47 -0.04 0.02 -0.04 2.40 2.81 1sjrA16 GLN 98 HG3 0.23 0.03 -0.03 -0.04 2.39 2.57 1sjrA16 GLN 98 HE21 0.21 -0.00 0.01 -0.04 6.97 7.15 1sjrA16 GLN 98 HE22 0.11 0.01 -0.01 -0.04 7.69 7.76 1sjrA16 HIS 99 H 0.34 0.38 -0.04 -0.55 8.41 8.54 1sjrA16 HIS 99 HA 0.01 0.06 0.41 -0.75 4.63 4.36 1sjrA16 HIS 99 HB2 0.05 0.09 0.14 -0.04 3.26 3.50 1sjrA16 HIS 99 HB3 0.06 0.02 0.00 -0.04 3.20 3.24 1sjrA16 HIS 99 HD2 0.04 -0.05 0.13 -0.04 6.97 7.05 1sjrA16 HIS 99 HE1 0.02 -0.01 0.01 -0.04 7.75 7.73 1sjrA16 ALA 100 H 0.10 0.25 -0.37 -0.55 8.40 7.84 1sjrA16 ALA 100 HA -0.78 0.03 0.33 -0.75 4.34 3.17 1sjrA16 ALA 100 HB3 0.23 0.03 0.10 -0.04 1.41 1.73 1sjrA16 LYS 101 H -0.02 0.39 -0.57 -0.55 8.42 7.67 1sjrA16 LYS 101 HA -0.02 -0.01 0.32 -0.75 4.32 3.85 1sjrA16 LYS 101 HB2 -0.18 -0.04 0.01 -0.04 1.87 1.62 1sjrA16 LYS 101 HB3 -0.09 0.24 0.15 -0.04 1.79 2.05 1sjrA16 LYS 101 HG2 -0.05 -0.03 -0.21 -0.04 1.46 1.13 1sjrA16 LYS 101 HG3 -0.12 -0.06 -0.18 -0.04 1.46 1.06 1sjrA16 LYS 101 HD2 -0.03 0.09 0.00 -0.04 1.69 1.72 1sjrA16 LYS 101 HD3 -0.02 -0.02 -0.12 -0.04 1.68 1.48 1sjrA16 LYS 101 HE2 0.01 0.02 0.01 -0.04 2.99 3.00 1sjrA16 LYS 101 HE3 -0.06 -0.07 -0.02 -0.04 2.99 2.81 1sjrA16 LEU 102 H -0.07 0.38 -0.13 -0.55 8.37 8.01 1sjrA16 LEU 102 HA -0.05 0.05 0.54 -0.75 4.35 4.14 1sjrA16 LEU 102 HB2 -0.07 0.07 0.10 -0.04 1.64 1.70 1sjrA16 LEU 102 HB3 -0.05 -0.03 0.10 -0.04 1.64 1.62 1sjrA16 LEU 102 HG -0.04 0.16 0.12 -0.04 1.64 1.84 1sjrA16 LEU 102 HD13 -0.11 -0.03 -0.03 -0.04 0.93 0.73 1sjrA16 LEU 102 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.83 1sjrA16 SER 103 H -0.19 0.47 -0.26 -0.55 8.46 7.93 1sjrA16 SER 103 HA -0.05 0.06 0.53 -0.75 4.49 4.28 1sjrA16 SER 103 HB2 -1.05 0.05 0.06 -0.04 3.95 2.96 1sjrA16 SER 103 HB3 0.05 -0.04 0.04 -0.04 3.93 3.94 1sjrA16 LEU 104 H -0.26 0.33 -0.28 -0.55 8.37 7.62 1sjrA16 LEU 104 HA -0.15 0.18 0.81 -0.75 4.35 4.44 1sjrA16 LEU 104 HB2 -0.23 -0.01 -0.01 -0.04 1.64 1.34 1sjrA16 LEU 104 HB3 -0.26 -0.06 0.07 -0.04 1.64 1.35 1sjrA16 LEU 104 HG -0.88 0.05 -0.15 -0.04 1.64 0.62 1sjrA16 LEU 104 HD13 -1.43 -0.04 -0.12 -0.04 0.93 -0.70 1sjrA16 LEU 104 HD23 -0.17 0.00 -0.13 -0.04 0.89 0.56 1sjrA16 ASP 105 H -0.09 0.07 -0.33 -0.55 8.40 7.51 1sjrA16 ASP 105 HA -0.02 -0.15 0.58 -0.75 4.63 4.28 1sjrA16 ASP 105 HB2 -0.02 -0.09 0.06 -0.04 2.71 2.62 1sjrA16 ASP 105 HB3 -0.03 0.15 0.20 -0.04 2.70 2.98 1sjrA16 GLY 106 H 0.00 0.03 0.36 -0.55 8.43 8.28 1sjrA16 GLY 106 HA2 0.01 -0.03 0.33 -0.51 4.01 3.81 1sjrA16 GLY 106 HA3 0.00 -0.02 0.39 -0.51 4.01 3.87 1sjrA16 GLN 107 H -0.01 0.44 -0.04 -0.55 8.47 8.31 1sjrA16 GLN 107 HA -0.01 0.15 0.85 -0.75 4.36 4.60 1sjrA16 GLN 107 HB2 -0.05 0.11 -0.01 -0.04 2.15 2.16 1sjrA16 GLN 107 HB3 -0.03 -0.04 0.07 -0.04 2.02 1.98 1sjrA16 GLN 107 HG2 -0.02 0.17 -0.55 -0.04 2.40 1.96 1sjrA16 GLN 107 HG3 -0.05 0.01 -0.26 -0.04 2.39 2.05 1sjrA16 GLN 107 HE21 -0.01 0.08 -0.02 -0.04 6.97 6.98 1sjrA16 GLN 107 HE22 -0.01 -0.08 0.01 -0.04 7.69 7.57 1sjrA16 ASN 108 H -0.00 0.18 0.02 -0.55 8.53 8.18 1sjrA16 ASN 108 HA 0.03 0.17 0.57 -0.75 4.76 4.78 1sjrA16 ASN 108 HB2 0.06 -0.33 -0.11 -0.04 2.88 2.46 1sjrA16 ASN 108 HB3 0.03 -0.04 -0.27 -0.04 2.79 2.46 1sjrA16 ASN 108 HD21 -0.00 0.15 0.04 -0.04 7.03 7.17 1sjrA16 ASN 108 HD22 0.00 -0.05 -0.15 -0.04 7.74 7.50 1sjrA16 ILE 109 H 0.11 0.18 0.11 -0.55 8.25 8.10 1sjrA16 ILE 109 HA -0.09 0.28 0.82 -0.75 4.18 4.43 1sjrA16 ILE 109 HB 0.01 -0.07 0.04 -0.04 1.89 1.83 1sjrA16 ILE 109 HG12 0.01 0.09 -0.21 -0.04 1.49 1.34 1sjrA16 ILE 109 HG13 0.10 0.09 0.05 -0.04 1.21 1.41 1sjrA16 ILE 109 HG23 -0.26 -0.00 -0.01 -0.04 0.93 0.62 1sjrA16 ILE 109 HD13 0.06 -0.02 -0.02 -0.04 0.88 0.86 1sjrA16 TYR 110 H 0.24 -0.10 0.10 -0.55 8.29 7.98 1sjrA16 TYR 110 HA -0.08 0.30 0.92 -0.75 4.56 4.95 1sjrA16 TYR 110 HB2 -0.10 -0.25 0.21 -0.04 3.06 2.87 1sjrA16 TYR 110 HB3 -0.17 0.08 0.03 -0.04 2.98 2.88 1sjrA16 TYR 110 HD2 -0.16 0.01 0.02 -0.04 7.15 6.98 1sjrA16 TYR 110 HE2 -0.10 0.02 -0.05 -0.04 6.85 6.68 1sjrA16 ASN 111 H 0.11 -0.16 0.16 -0.55 8.53 8.10 1sjrA16 ASN 111 HA 0.01 0.30 0.78 -0.75 4.76 5.09 1sjrA16 ASN 111 HB2 -0.01 0.06 -0.04 -0.04 2.88 2.85 1sjrA16 ASN 111 HB3 0.01 0.12 -0.01 -0.04 2.79 2.87 1sjrA16 ASN 111 HD21 0.02 0.13 -0.22 -0.04 7.03 6.92 1sjrA16 ASN 111 HD22 -0.03 0.02 -0.06 -0.04 7.74 7.63 1sjrA16 ALA 112 H -0.01 -0.00 0.16 -0.55 8.40 7.99 1sjrA16 ALA 112 HA -0.02 0.20 0.54 -0.75 4.34 4.31 1sjrA16 ALA 112 HB3 -0.04 0.03 0.00 -0.04 1.41 1.37 1sjrA16 CYS 113 H 0.00 -0.03 0.16 -0.55 8.50 8.09 1sjrA16 CYS 113 HA -0.26 0.28 0.89 -0.75 4.58 4.73 1sjrA16 CYS 113 HB2 -0.16 -0.15 0.06 -0.04 2.97 2.68 1sjrA16 CYS 113 HB3 -0.35 0.01 -0.00 -0.04 2.97 2.59 1sjrA16 CYS 114 H 0.13 0.39 0.19 -0.55 8.50 8.66 1sjrA16 CYS 114 HA 0.17 0.14 0.13 -0.75 4.58 4.27 1sjrA16 CYS 114 HB2 0.19 0.08 0.45 -0.04 2.97 3.65 1sjrA16 CYS 114 HB3 0.12 -0.00 0.13 -0.04 2.97 3.18 1sjrA16 THR 115 H 0.09 0.08 -0.04 -0.55 8.28 7.86 1sjrA16 THR 115 HA 0.04 0.13 0.18 -0.75 4.39 3.99 1sjrA16 THR 115 HB 0.07 0.00 0.14 -0.04 4.32 4.49 1sjrA16 THR 115 HG23 0.04 0.02 -0.23 -0.04 1.22 1.00 1sjrA16 LEU 116 H 0.04 0.82 0.36 -0.55 8.37 9.04 1sjrA16 LEU 116 HA 0.05 0.16 0.93 -0.75 4.35 4.74 1sjrA16 LEU 116 HB2 0.08 -0.10 -0.06 -0.04 1.64 1.52 1sjrA16 LEU 116 HB3 0.05 0.01 -0.03 -0.04 1.64 1.63 1sjrA16 LEU 116 HG 0.02 0.30 0.12 -0.04 1.64 2.04 1sjrA16 LEU 116 HD13 0.04 0.03 -0.14 -0.04 0.93 0.81 1sjrA16 LEU 116 HD23 -0.00 -0.03 -0.26 -0.04 0.89 0.56 1sjrA16 ARG 117 H 0.05 0.28 0.27 -0.55 8.46 8.49 1sjrA16 ARG 117 HA 0.03 0.05 1.01 -0.75 4.34 4.68 1sjrA16 ARG 117 HB2 0.03 0.07 0.12 -0.04 1.90 2.09 1sjrA16 ARG 117 HB3 0.03 -0.01 0.05 -0.04 1.80 1.82 1sjrA16 ARG 117 HG2 0.02 -0.01 0.01 -0.04 1.67 1.65 1sjrA16 ARG 117 HG3 0.02 0.06 0.07 -0.04 1.67 1.78 1sjrA16 ARG 117 HD2 0.02 0.01 0.07 -0.04 3.22 3.28 1sjrA16 ARG 117 HD3 0.02 0.02 0.01 -0.04 3.22 3.23 1sjrA16 ILE 118 H 0.02 0.13 0.24 -0.55 8.25 8.09 1sjrA16 ILE 118 HA 0.01 0.35 0.93 -0.75 4.18 4.71 1sjrA16 ILE 118 HB 0.02 0.06 0.07 -0.04 1.89 2.00 1sjrA16 ILE 118 HG12 0.43 0.00 -0.17 -0.04 1.49 1.71 1sjrA16 ILE 118 HG13 0.29 -0.01 -0.31 -0.04 1.21 1.13 1sjrA16 ILE 118 HG23 0.01 -0.05 -0.09 -0.04 0.93 0.77 1sjrA16 ILE 118 HD13 0.03 -0.03 -0.32 -0.04 0.88 0.51 1sjrA16 ASP 119 H -0.06 0.26 0.32 -0.55 8.40 8.37 1sjrA16 ASP 119 HA -0.06 0.12 0.60 -0.75 4.63 4.53 1sjrA16 ASP 119 HB2 0.04 -0.01 0.12 -0.04 2.71 2.82 1sjrA16 ASP 119 HB3 0.01 0.07 -0.33 -0.04 2.70 2.42 1sjrA16 PHE 120 H 0.14 0.15 0.17 -0.55 8.34 8.24 1sjrA16 PHE 120 HA 0.02 0.18 0.77 -0.75 4.62 4.84 1sjrA16 PHE 120 HB2 0.02 -0.05 0.22 -0.04 3.15 3.30 1sjrA16 PHE 120 HB3 0.02 0.15 0.08 -0.04 3.06 3.28 1sjrA16 PHE 120 HD2 0.03 0.05 0.10 -0.04 7.28 7.42 1sjrA16 PHE 120 HE2 0.05 -0.05 -0.02 -0.04 7.38 7.32 1sjrA16 PHE 120 HZ 0.06 -0.05 -0.08 -0.04 7.32 7.20 1sjrA16 SER 121 H 0.15 0.84 0.39 -0.55 8.46 9.29 1sjrA16 SER 121 HA 0.07 0.00 0.27 -0.75 4.49 4.08 1sjrA16 SER 121 HB2 0.05 0.04 -0.12 -0.04 3.95 3.88 1sjrA16 SER 121 HB3 0.09 0.03 -0.05 -0.04 3.93 3.96 1sjrA16 LYS 122 H 0.05 0.04 0.16 -0.55 8.42 8.12 1sjrA16 LYS 122 HA 0.04 0.29 0.80 -0.75 4.32 4.70 1sjrA16 LYS 122 HB2 0.04 -0.06 0.14 -0.04 1.87 1.95 1sjrA16 LYS 122 HB3 0.02 0.03 -0.04 -0.04 1.79 1.77 1sjrA16 LYS 122 HG2 0.03 0.00 0.02 -0.04 1.46 1.47 1sjrA16 LYS 122 HG3 0.04 0.09 0.05 -0.04 1.46 1.60 1sjrA16 LYS 122 HD2 0.05 0.01 -0.04 -0.04 1.69 1.67 1sjrA16 LYS 122 HD3 0.04 -0.03 -0.01 -0.04 1.68 1.64 1sjrA16 LYS 122 HE2 0.04 0.04 -0.01 -0.04 2.99 3.02 1sjrA16 LYS 122 HE3 0.04 -0.00 -0.03 -0.04 2.99 2.96 1sjrA16 LEU 123 H 0.03 0.01 0.09 -0.55 8.37 7.95 1sjrA16 LEU 123 HA 0.01 0.20 0.54 -0.75 4.35 4.35 1sjrA16 LEU 123 HB2 0.00 -0.02 0.08 -0.04 1.64 1.67 1sjrA16 LEU 123 HB3 0.01 0.03 0.14 -0.04 1.64 1.78 1sjrA16 LEU 123 HG 0.01 0.03 -0.05 -0.04 1.64 1.58 1sjrA16 LEU 123 HD13 0.00 0.01 0.05 -0.04 0.93 0.96 1sjrA16 LEU 123 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 1sjrA16 THR 124 H 0.04 0.02 -0.99 -0.55 8.28 6.81 1sjrA16 THR 124 HA 0.05 0.06 0.09 -0.75 4.39 3.83 1sjrA16 THR 124 HB 0.02 -0.04 0.02 -0.04 4.32 4.29 1sjrA16 THR 124 HG23 0.01 0.03 -0.23 -0.04 1.22 0.99 1sjrA16 SER 125 H 0.03 -0.07 -0.78 -0.55 8.46 7.10 1sjrA16 SER 125 HA 0.03 0.02 0.22 -0.75 4.49 4.00 1sjrA16 SER 125 HB2 0.01 0.09 -0.40 -0.04 3.95 3.61 1sjrA16 SER 125 HB3 0.01 -0.01 -0.12 -0.04 3.93 3.77 1sjrA16 LEU 126 H 0.00 0.21 0.02 -0.55 8.37 8.05 1sjrA16 LEU 126 HA -0.01 0.14 0.81 -0.75 4.35 4.53 1sjrA16 LEU 126 HB2 -0.01 0.07 -0.27 -0.04 1.64 1.39 1sjrA16 LEU 126 HB3 0.01 -0.03 -0.12 -0.04 1.64 1.46 1sjrA16 LEU 126 HG -0.01 0.01 -0.19 -0.04 1.64 1.41 1sjrA16 LEU 126 HD13 -0.02 0.01 -0.15 -0.04 0.93 0.73 1sjrA16 LEU 126 HD23 -0.03 -0.01 -0.51 -0.04 0.89 0.29 1sjrA16 ASN 127 H -0.03 0.12 0.05 -0.55 8.53 8.12 1sjrA16 ASN 127 HA 0.00 0.11 0.44 -0.75 4.76 4.55 1sjrA16 ASN 127 HB2 0.01 0.03 -0.02 -0.04 2.88 2.86 1sjrA16 ASN 127 HB3 -0.02 0.04 0.05 -0.04 2.79 2.82 1sjrA16 ASN 127 HD21 -0.07 0.01 0.09 -0.04 7.03 7.02 1sjrA16 ASN 127 HD22 -0.13 -0.00 0.03 -0.04 7.74 7.60 1sjrA16 VAL 128 H -0.01 0.32 0.16 -0.55 8.24 8.17 1sjrA16 VAL 128 HA 0.01 0.08 0.81 -0.75 4.13 4.27 1sjrA16 VAL 128 HB -0.05 0.02 0.06 -0.04 2.12 2.11 1sjrA16 VAL 128 HG13 -0.09 0.00 -0.09 -0.04 0.97 0.75 1sjrA16 VAL 128 HG23 -0.04 -0.00 -0.54 -0.04 0.95 0.33 1sjrA16 LYS 129 H 0.06 0.10 0.08 -0.55 8.42 8.10 1sjrA16 LYS 129 HA -0.22 0.11 0.41 -0.75 4.32 3.87 1sjrA16 LYS 129 HB2 -0.74 0.01 0.16 -0.04 1.87 1.26 1sjrA16 LYS 129 HB3 -0.21 0.10 0.13 -0.04 1.79 1.77 1sjrA16 LYS 129 HG2 0.12 -0.11 -0.39 -0.04 1.46 1.04 1sjrA16 LYS 129 HG3 0.15 0.03 -0.15 -0.04 1.46 1.45 1sjrA16 LYS 129 HD2 -0.00 0.03 -0.13 -0.04 1.69 1.55 1sjrA16 LYS 129 HD3 -0.04 0.38 -0.33 -0.04 1.68 1.65 1sjrA16 LYS 129 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1sjrA16 LYS 129 HE3 0.05 -0.08 -0.38 -0.04 2.99 2.54 1sjrA16 TYR 130 H 0.00 0.09 0.12 -0.55 8.29 7.95 1sjrA16 TYR 130 HA -0.03 0.22 0.52 -0.75 4.56 4.52 1sjrA16 TYR 130 HB2 -0.03 -0.09 -0.12 -0.04 3.06 2.78 1sjrA16 TYR 130 HB3 -0.02 0.03 -0.05 -0.04 2.98 2.90 1sjrA16 TYR 130 HD2 -0.02 -0.13 -0.18 -0.04 7.15 6.79 1sjrA16 TYR 130 HE2 -0.02 -0.02 -0.06 -0.04 6.85 6.71 1sjrA16 ASN 131 H 0.08 0.65 0.13 -0.55 8.53 8.83 1sjrA16 ASN 131 HA 0.00 0.05 0.58 -0.75 4.76 4.64 1sjrA16 ASN 131 HB2 0.02 0.21 0.02 -0.04 2.88 3.09 1sjrA16 ASN 131 HB3 0.02 -0.07 0.10 -0.04 2.79 2.80 1sjrA16 ASN 131 HD21 -0.02 0.07 0.01 -0.04 7.03 7.05 1sjrA16 ASN 131 HD22 -0.02 -0.02 0.08 -0.04 7.74 7.74 1sjrA16 ASN 132 H 0.02 0.41 0.15 -0.55 8.53 8.55 1sjrA16 ASN 132 HA 0.02 0.17 0.98 -0.75 4.76 5.18 1sjrA16 ASN 132 HB2 0.01 -0.17 0.08 -0.04 2.88 2.76 1sjrA16 ASN 132 HB3 0.01 0.10 0.00 -0.04 2.79 2.86 1sjrA16 ASN 132 HD21 0.10 -0.01 -0.12 -0.04 7.03 6.95 1sjrA16 ASN 132 HD22 -0.00 0.04 -0.19 -0.04 7.74 7.55 1sjrA16 ASP 133 H 0.02 0.20 0.14 -0.55 8.40 8.21 1sjrA16 ASP 133 HA 0.02 0.06 0.34 -0.75 4.63 4.29 1sjrA16 ASP 133 HB2 0.02 0.01 0.17 -0.04 2.71 2.87 1sjrA16 ASP 133 HB3 0.02 0.01 0.00 -0.04 2.70 2.69 1sjrA16 LYS 134 H 0.02 -0.12 -0.75 -0.55 8.42 7.02 1sjrA16 LYS 134 HA 0.05 0.03 0.56 -0.75 4.32 4.20 1sjrA16 LYS 134 HB2 0.03 -0.05 0.13 -0.04 1.87 1.94 1sjrA16 LYS 134 HB3 0.07 0.17 0.16 -0.04 1.79 2.15 1sjrA16 LYS 134 HG2 0.05 0.00 0.02 -0.04 1.46 1.49 1sjrA16 LYS 134 HG3 0.03 -0.09 0.01 -0.04 1.46 1.37 1sjrA16 LYS 134 HD2 0.02 0.02 0.05 -0.04 1.69 1.73 1sjrA16 LYS 134 HD3 0.05 -0.01 0.05 -0.04 1.68 1.72 1sjrA16 LYS 134 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 1sjrA16 LYS 134 HE3 0.01 -0.00 0.02 -0.04 2.99 2.97 1sjrA16 SER 135 H 0.02 0.20 0.22 -0.55 8.46 8.35 1sjrA16 SER 135 HA 0.01 0.07 1.08 -0.75 4.49 4.89 1sjrA16 SER 135 HB2 -0.00 0.02 0.18 -0.04 3.95 4.10 1sjrA16 SER 135 HB3 0.00 0.02 0.28 -0.04 3.93 4.19 1sjrA16 ARG 136 H -0.09 0.56 0.42 -0.55 8.46 8.80 1sjrA16 ARG 136 HA -0.13 0.04 0.54 -0.75 4.34 4.03 1sjrA16 ARG 136 HB2 -0.11 0.17 -0.15 -0.04 1.90 1.77 1sjrA16 ARG 136 HB3 -0.25 -0.04 -0.17 -0.04 1.80 1.30 1sjrA16 ARG 136 HG2 -0.26 -0.04 -0.16 -0.04 1.67 1.16 1sjrA16 ARG 136 HG3 -0.86 -0.00 -0.36 -0.04 1.67 0.40 1sjrA16 ARG 136 HD2 -0.18 0.10 0.02 -0.04 3.22 3.12 1sjrA16 ARG 136 HD3 -0.11 0.04 0.11 -0.04 3.22 3.22 1sjrA16 ASP 137 H -0.25 0.24 0.12 -0.55 8.40 7.96 1sjrA16 ASP 137 HA -0.32 0.12 1.03 -0.75 4.63 4.70 1sjrA16 ASP 137 HB2 -0.11 -0.05 -0.04 -0.04 2.71 2.47 1sjrA16 ASP 137 HB3 -0.13 0.02 -0.12 -0.04 2.70 2.43 1sjrA16 TYR 138 H -0.22 0.64 0.34 -0.55 8.29 8.50 1sjrA16 TYR 138 HA -0.05 0.08 0.82 -0.75 4.56 4.66 1sjrA16 TYR 138 HB2 -0.05 0.33 0.33 -0.04 3.06 3.64 1sjrA16 TYR 138 HB3 -0.02 -0.08 0.15 -0.04 2.98 2.98 1sjrA16 TYR 138 HD2 -0.15 0.11 -0.32 -0.04 7.15 6.74 1sjrA16 TYR 138 HE2 -0.28 -0.02 -0.23 -0.04 6.85 6.29 1sjrA16 THR 139 H 0.02 0.11 -0.27 -0.55 8.28 7.59 1sjrA16 THR 139 HA 0.05 0.08 0.42 -0.75 4.39 4.18 1sjrA16 THR 139 HB 0.04 0.18 0.15 -0.04 4.32 4.65 1sjrA16 THR 139 HG23 -0.01 -0.05 -0.24 -0.04 1.22 0.89 1sjrA16 ARG 140 H -0.03 0.07 -0.08 -0.55 8.46 7.88 1sjrA16 ARG 140 HA -0.01 0.25 0.96 -0.75 4.34 4.79 1sjrA16 ARG 140 HB2 -0.05 -0.01 0.00 -0.04 1.90 1.80 1sjrA16 ARG 140 HB3 -0.06 -0.02 0.09 -0.04 1.80 1.77 1sjrA16 ARG 140 HG2 -0.04 -0.03 -0.03 -0.04 1.67 1.53 1sjrA16 ARG 140 HG3 -0.03 0.08 -0.05 -0.04 1.67 1.63 1sjrA16 ARG 140 HD2 -0.08 -0.01 -0.04 -0.04 3.22 3.05 1sjrA16 ARG 140 HD3 -0.05 0.02 -0.04 -0.04 3.22 3.11 1sjrA16 PRO 141 HA -0.01 0.16 0.60 -0.51 4.44 4.68 1sjrA16 PRO 141 HB2 0.01 0.04 0.04 -0.04 2.28 2.33 1sjrA16 PRO 141 HB3 0.02 0.03 0.05 -0.04 2.02 2.08 1sjrA16 PRO 141 HG2 0.01 0.05 -0.03 -0.04 2.03 2.02 1sjrA16 PRO 141 HG3 0.02 0.07 -0.02 -0.04 2.03 2.06 1sjrA16 PRO 141 HD2 -0.00 0.08 0.18 -0.04 3.68 3.90 1sjrA16 PRO 141 HD3 0.01 0.26 -0.26 -0.04 3.65 3.61 1sjrA16 ASP 142 H -0.01 0.11 -0.18 -0.55 8.40 7.78 1sjrA16 ASP 142 HA -0.00 0.17 0.58 -0.75 4.63 4.62 1sjrA16 ASP 142 HB2 -0.01 0.01 0.18 -0.04 2.71 2.86 1sjrA16 ASP 142 HB3 -0.00 0.00 0.06 -0.04 2.70 2.72 1sjrA16 LEU 143 H -0.02 0.14 -0.88 -0.55 8.37 7.06 1sjrA16 LEU 143 HA -0.03 0.20 0.84 -0.75 4.35 4.59 1sjrA16 LEU 143 HB2 -0.06 -0.04 -0.05 -0.04 1.64 1.45 1sjrA16 LEU 143 HB3 -0.11 0.08 0.01 -0.04 1.64 1.57 1sjrA16 LEU 143 HG -0.07 0.31 -0.11 -0.04 1.64 1.72 1sjrA16 LEU 143 HD13 -0.17 0.01 -0.11 -0.04 0.93 0.62 1sjrA16 LEU 143 HD23 -0.05 -0.03 -0.41 -0.04 0.89 0.35 1sjrA16 PRO 144 HA 0.03 0.13 0.42 -0.51 4.44 4.51 1sjrA16 PRO 144 HB2 0.06 -0.16 -0.02 -0.04 2.28 2.11 1sjrA16 PRO 144 HB3 0.03 0.10 0.07 -0.04 2.02 2.17 1sjrA16 PRO 144 HG2 0.12 0.01 -0.00 -0.04 2.03 2.12 1sjrA16 PRO 144 HG3 0.05 0.10 0.05 -0.04 2.03 2.19 1sjrA16 PRO 144 HD2 -0.02 0.12 0.22 -0.04 3.68 3.95 1sjrA16 PRO 144 HD3 0.00 0.22 0.21 -0.04 3.65 4.04 1sjrA16 SER 145 H 0.04 0.13 0.07 -0.55 8.46 8.15 1sjrA16 SER 145 HA 0.07 0.16 0.89 -0.75 4.49 4.86 1sjrA16 SER 145 HB2 0.02 -0.09 0.19 -0.04 3.95 4.04 1sjrA16 SER 145 HB3 0.03 0.13 0.33 -0.04 3.93 4.38 1sjrA16 GLY 146 H 0.09 0.18 -0.36 -0.55 8.43 7.80 1sjrA16 GLY 146 HA2 -0.05 0.06 0.27 -0.51 4.01 3.78 1sjrA16 GLY 146 HA3 -0.01 0.13 0.79 -0.51 4.01 4.41 1sjrA16 ASP 147 H 0.01 0.14 -0.04 -0.55 8.40 7.96 1sjrA16 ASP 147 HA 0.02 0.27 0.70 -0.75 4.63 4.87 1sjrA16 ASP 147 HB2 -0.01 0.05 -0.13 -0.04 2.71 2.58 1sjrA16 ASP 147 HB3 -0.00 0.00 0.04 -0.04 2.70 2.70