============================================================================= 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 -11.799 15.329 -9.936 -99.200 -91.000 TYR 17 0.840 -13.994 10.426 -9.107 -99.200 -91.000 HIS 25 0.900 -5.936 -7.466 0.042 -99.200 -91.000 PHE 28 1.000 0.316 -2.143 -4.749 -99.200 -91.000 PHE 31 1.000 0.722 -6.250 -10.818 -99.200 -91.000 PHE 40 1.000 0.481 7.256 5.895 -99.200 -91.000 PHE 46 1.000 -6.480 10.076 -0.057 -99.200 -91.000 TYR 52 0.840 3.022 -7.479 -3.622 -99.200 -91.000 HIS 60 0.900 8.281 -9.297 -12.156 -99.200 -91.000 TYR 71 0.840 -12.364 5.255 -9.287 -99.200 -91.000 PHE 81 1.000 11.393 -2.360 -3.830 -99.200 -91.000 TYR 91 0.840 -0.851 -0.807 16.743 -99.200 -91.000 TYR 99 0.840 -5.217 -7.472 3.919 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sjrA9 MET 40 HA 0.00 -0.04 0.18 -0.75 4.52 3.91 1sjrA9 MET 40 HB2 0.00 -0.00 0.08 -0.04 2.15 2.19 1sjrA9 MET 40 HB3 0.00 -0.02 0.18 -0.04 2.03 2.15 1sjrA9 MET 40 HG2 0.00 0.00 -0.03 -0.04 2.63 2.57 1sjrA9 MET 40 HG3 0.00 0.00 0.02 -0.04 2.56 2.55 1sjrA9 MET 40 HE3 0.01 0.00 -0.02 -0.04 2.10 2.05 1sjrA9 ALA 41 H 0.00 0.29 0.15 -0.55 8.40 8.30 1sjrA9 ALA 41 HA 0.00 -0.02 0.47 -0.75 4.34 4.04 1sjrA9 ALA 41 HB3 0.00 0.03 -0.07 -0.04 1.41 1.34 1sjrA9 GLY 42 H 0.01 0.01 0.21 -0.55 8.43 8.10 1sjrA9 GLY 42 HA2 0.00 0.06 0.34 -0.51 4.01 3.90 1sjrA9 GLY 42 HA3 -0.00 0.23 0.99 -0.51 4.01 4.73 1sjrA9 GLN 43 H 0.01 -0.15 0.14 -0.55 8.47 7.92 1sjrA9 GLN 43 HA -0.02 0.21 0.55 -0.75 4.36 4.34 1sjrA9 GLN 43 HB2 0.00 -0.03 0.08 -0.04 2.15 2.16 1sjrA9 GLN 43 HB3 0.02 -0.03 0.02 -0.04 2.02 1.99 1sjrA9 GLN 43 HG2 -0.08 -0.03 0.09 -0.04 2.40 2.33 1sjrA9 GLN 43 HG3 -0.05 0.07 -0.02 -0.04 2.39 2.35 1sjrA9 GLN 43 HE21 -0.24 0.05 -0.01 -0.04 6.97 6.73 1sjrA9 GLN 43 HE22 -0.02 0.02 -0.03 -0.04 7.69 7.62 1sjrA9 SER 44 H -0.01 0.11 0.03 -0.55 8.46 8.05 1sjrA9 SER 44 HA 0.05 0.22 0.70 -0.75 4.49 4.71 1sjrA9 SER 44 HB2 0.00 0.01 -0.16 -0.04 3.95 3.76 1sjrA9 SER 44 HB3 0.04 -0.10 0.14 -0.04 3.93 3.96 1sjrA9 PRO 45 HA 0.31 0.06 0.43 -0.51 4.44 4.73 1sjrA9 PRO 45 HB2 0.24 -0.08 -0.07 -0.04 2.28 2.32 1sjrA9 PRO 45 HB3 0.17 -0.12 -0.44 -0.04 2.02 1.59 1sjrA9 PRO 45 HG2 0.12 0.20 -0.02 -0.04 2.03 2.29 1sjrA9 PRO 45 HG3 0.10 0.01 -0.30 -0.04 2.03 1.80 1sjrA9 PRO 45 HD2 0.08 0.23 0.05 -0.04 3.68 3.99 1sjrA9 PRO 45 HD3 0.08 0.06 -0.12 -0.04 3.65 3.63 1sjrA9 VAL 46 H 0.32 0.39 0.19 -0.55 8.24 8.59 1sjrA9 VAL 46 HA 0.04 0.20 1.00 -0.75 4.13 4.61 1sjrA9 VAL 46 HB 0.12 -0.06 -0.07 -0.04 2.12 2.07 1sjrA9 VAL 46 HG13 0.02 -0.00 -0.27 -0.04 0.97 0.68 1sjrA9 VAL 46 HG23 0.07 0.07 -0.63 -0.04 0.95 0.43 1sjrA9 LEU 47 H -0.11 0.38 0.25 -0.55 8.37 8.35 1sjrA9 LEU 47 HA -0.13 0.23 0.87 -0.75 4.35 4.56 1sjrA9 LEU 47 HB2 -0.31 -0.00 0.01 -0.04 1.64 1.29 1sjrA9 LEU 47 HB3 -0.13 -0.02 -0.01 -0.04 1.64 1.44 1sjrA9 LEU 47 HG -0.05 -0.12 -0.11 -0.04 1.64 1.31 1sjrA9 LEU 47 HD13 0.23 0.00 -0.10 -0.04 0.93 1.02 1sjrA9 LEU 47 HD23 -0.45 0.06 -0.17 -0.04 0.89 0.28 1sjrA9 ARG 48 H -0.08 0.48 0.30 -0.55 8.46 8.61 1sjrA9 ARG 48 HA -0.08 0.12 1.09 -0.75 4.34 4.72 1sjrA9 ARG 48 HB2 0.01 -0.10 -0.14 -0.04 1.90 1.63 1sjrA9 ARG 48 HB3 0.01 0.06 0.09 -0.04 1.80 1.91 1sjrA9 ARG 48 HG2 0.01 0.05 -0.24 -0.04 1.67 1.45 1sjrA9 ARG 48 HG3 0.02 0.00 -0.16 -0.04 1.67 1.50 1sjrA9 ARG 48 HD2 0.12 -0.01 -0.11 -0.04 3.22 3.18 1sjrA9 ARG 48 HD3 0.08 -0.10 -0.09 -0.04 3.22 3.06 1sjrA9 ILE 49 H -0.15 0.61 0.35 -0.55 8.25 8.52 1sjrA9 ILE 49 HA 0.00 0.30 0.75 -0.75 4.18 4.48 1sjrA9 ILE 49 HB -0.07 -0.08 0.10 -0.04 1.89 1.80 1sjrA9 ILE 49 HG12 0.01 0.00 -0.10 -0.04 1.49 1.36 1sjrA9 ILE 49 HG13 -0.39 -0.06 -0.01 -0.04 1.21 0.71 1sjrA9 ILE 49 HG23 0.11 -0.00 -0.14 -0.04 0.93 0.85 1sjrA9 ILE 49 HD13 -0.59 -0.01 -0.07 -0.04 0.88 0.17 1sjrA9 ILE 50 H 0.02 0.36 0.31 -0.55 8.25 8.39 1sjrA9 ILE 50 HA -0.02 0.15 0.91 -0.75 4.18 4.47 1sjrA9 ILE 50 HB 0.01 -0.03 0.16 -0.04 1.89 1.98 1sjrA9 ILE 50 HG12 -0.04 0.02 0.03 -0.04 1.49 1.45 1sjrA9 ILE 50 HG13 -0.02 0.00 -0.73 -0.04 1.21 0.42 1sjrA9 ILE 50 HG23 0.01 0.08 -0.10 -0.04 0.93 0.88 1sjrA9 ILE 50 HD13 0.01 -0.02 -0.10 -0.04 0.88 0.73 1sjrA9 VAL 51 H 0.09 0.17 0.04 -0.55 8.24 7.99 1sjrA9 VAL 51 HA 0.08 0.34 0.81 -0.75 4.13 4.62 1sjrA9 VAL 51 HB 0.29 -0.13 0.07 -0.04 2.12 2.31 1sjrA9 VAL 51 HG13 0.14 0.11 -0.13 -0.04 0.97 1.05 1sjrA9 VAL 51 HG23 -0.01 -0.01 -0.11 -0.04 0.95 0.78 1sjrA9 GLU 52 H 0.09 0.62 0.12 -0.55 8.60 8.89 1sjrA9 GLU 52 HA 0.05 0.16 0.89 -0.75 4.29 4.64 1sjrA9 GLU 52 HB2 0.04 0.09 0.05 -0.04 2.09 2.23 1sjrA9 GLU 52 HB3 0.02 -0.17 0.17 -0.04 1.99 1.97 1sjrA9 GLU 52 HG2 0.03 0.07 -0.30 -0.04 2.34 2.09 1sjrA9 GLU 52 HG3 0.03 0.08 -0.13 -0.04 2.34 2.28 1sjrA9 ASN 53 H 0.01 0.17 0.14 -0.55 8.53 8.30 1sjrA9 ASN 53 HA -0.02 0.07 0.38 -0.75 4.76 4.43 1sjrA9 ASN 53 HB2 0.08 -0.08 0.10 -0.04 2.88 2.93 1sjrA9 ASN 53 HB3 0.02 0.06 0.15 -0.04 2.79 2.98 1sjrA9 ASN 53 HD21 0.01 0.05 0.03 -0.04 7.03 7.07 1sjrA9 ASN 53 HD22 -0.02 0.04 0.08 -0.04 7.74 7.80 1sjrA9 LEU 54 H -0.02 0.07 -0.05 -0.55 8.37 7.82 1sjrA9 LEU 54 HA 0.14 -0.00 0.25 -0.75 4.35 3.98 1sjrA9 LEU 54 HB2 -0.06 -0.01 0.12 -0.04 1.64 1.64 1sjrA9 LEU 54 HB3 -0.04 0.05 -0.01 -0.04 1.64 1.60 1sjrA9 LEU 54 HG 0.05 0.01 -0.10 -0.04 1.64 1.56 1sjrA9 LEU 54 HD13 -0.20 -0.02 -0.12 -0.04 0.93 0.55 1sjrA9 LEU 54 HD23 -0.17 0.00 -0.05 -0.04 0.89 0.63 1sjrA9 PHE 55 H 0.19 0.06 0.20 -0.55 8.34 8.24 1sjrA9 PHE 55 HA -0.16 0.16 0.75 -0.75 4.62 4.62 1sjrA9 PHE 55 HB2 -0.09 0.17 -0.10 -0.04 3.15 3.08 1sjrA9 PHE 55 HB3 -0.23 -0.10 0.10 -0.04 3.06 2.78 1sjrA9 PHE 55 HD2 -0.21 -0.02 0.09 -0.04 7.28 7.10 1sjrA9 PHE 55 HE2 -0.13 -0.01 0.02 -0.04 7.38 7.22 1sjrA9 PHE 55 HZ -0.10 -0.01 0.01 -0.04 7.32 7.19 1sjrA9 TYR 56 H 0.16 0.10 0.20 -0.55 8.29 8.20 1sjrA9 TYR 56 HA -0.03 0.27 0.98 -0.75 4.56 5.03 1sjrA9 TYR 56 HB2 -0.27 -0.09 0.05 -0.04 3.06 2.71 1sjrA9 TYR 56 HB3 -0.30 0.14 -0.00 -0.04 2.98 2.78 1sjrA9 TYR 56 HD2 -0.32 -0.02 0.01 -0.04 7.15 6.79 1sjrA9 TYR 56 HE2 -0.35 -0.02 -0.02 -0.04 6.85 6.42 1sjrA9 PRO 57 HA 0.10 0.05 0.50 -0.51 4.44 4.58 1sjrA9 PRO 57 HB2 0.07 0.05 -0.02 -0.04 2.28 2.34 1sjrA9 PRO 57 HB3 0.12 0.03 0.06 -0.04 2.02 2.18 1sjrA9 PRO 57 HG2 0.10 0.02 0.05 -0.04 2.03 2.16 1sjrA9 PRO 57 HG3 0.10 0.06 0.06 -0.04 2.03 2.20 1sjrA9 PRO 57 HD2 0.21 0.08 0.23 -0.04 3.68 4.16 1sjrA9 PRO 57 HD3 0.15 0.21 0.20 -0.04 3.65 4.17 1sjrA9 VAL 58 H -0.11 0.19 0.19 -0.55 8.24 7.96 1sjrA9 VAL 58 HA 0.02 0.16 0.62 -0.75 4.13 4.18 1sjrA9 VAL 58 HB -0.13 0.04 -0.00 -0.04 2.12 1.98 1sjrA9 VAL 58 HG13 0.05 0.01 0.04 -0.04 0.97 1.02 1sjrA9 VAL 58 HG23 -0.09 0.04 -0.35 -0.04 0.95 0.51 1sjrA9 THR 59 H -0.02 0.14 0.11 -0.55 8.28 7.96 1sjrA9 THR 59 HA -0.03 0.26 0.71 -0.75 4.39 4.58 1sjrA9 THR 59 HB 0.01 0.03 0.19 -0.04 4.32 4.51 1sjrA9 THR 59 HG23 0.01 0.01 -0.36 -0.04 1.22 0.84 1sjrA9 LEU 60 H 0.02 0.24 0.14 -0.55 8.37 8.22 1sjrA9 LEU 60 HA 0.05 0.16 0.59 -0.75 4.35 4.40 1sjrA9 LEU 60 HB2 0.04 -0.00 0.11 -0.04 1.64 1.75 1sjrA9 LEU 60 HB3 0.08 0.04 -0.11 -0.04 1.64 1.61 1sjrA9 LEU 60 HG 0.02 -0.04 -0.17 -0.04 1.64 1.41 1sjrA9 LEU 60 HD13 0.02 0.02 0.05 -0.04 0.93 0.99 1sjrA9 LEU 60 HD23 -0.01 0.05 -0.39 -0.04 0.89 0.50 1sjrA9 ASP 61 H 0.05 0.16 0.06 -0.55 8.40 8.13 1sjrA9 ASP 61 HA 0.10 0.10 0.29 -0.75 4.63 4.36 1sjrA9 ASP 61 HB2 0.04 -0.00 -0.04 -0.04 2.71 2.66 1sjrA9 ASP 61 HB3 0.05 0.09 0.05 -0.04 2.70 2.85 1sjrA9 VAL 62 H 0.05 -0.11 -1.06 -0.55 8.24 6.57 1sjrA9 VAL 62 HA 0.02 0.17 0.54 -0.75 4.13 4.12 1sjrA9 VAL 62 HB 0.01 -0.02 0.03 -0.04 2.12 2.10 1sjrA9 VAL 62 HG13 -0.03 0.03 -0.11 -0.04 0.97 0.82 1sjrA9 VAL 62 HG23 -0.00 0.01 -0.08 -0.04 0.95 0.84 1sjrA9 LEU 63 H 0.05 0.23 0.04 -0.55 8.37 8.15 1sjrA9 LEU 63 HA 0.12 0.06 0.36 -0.75 4.35 4.13 1sjrA9 LEU 63 HB2 0.05 -0.02 0.07 -0.04 1.64 1.69 1sjrA9 LEU 63 HB3 0.03 0.13 0.21 -0.04 1.64 1.96 1sjrA9 LEU 63 HG 0.12 0.02 -0.01 -0.04 1.64 1.72 1sjrA9 LEU 63 HD13 -0.04 -0.01 -0.35 -0.04 0.93 0.49 1sjrA9 LEU 63 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 1sjrA9 HIS 64 H 0.20 0.71 -0.29 -0.55 8.41 8.48 1sjrA9 HIS 64 HA 0.11 0.04 0.34 -0.75 4.63 4.37 1sjrA9 HIS 64 HB2 0.24 -0.02 -0.10 -0.04 3.26 3.33 1sjrA9 HIS 64 HB3 0.07 0.01 -0.06 -0.04 3.20 3.19 1sjrA9 HIS 64 HD2 -0.09 0.02 -0.08 -0.04 6.97 6.77 1sjrA9 HIS 64 HE1 -0.52 0.04 -0.04 -0.04 7.75 7.19 1sjrA9 GLN 65 H 0.16 0.33 -0.13 -0.55 8.47 8.28 1sjrA9 GLN 65 HA -0.17 0.00 0.27 -0.75 4.36 3.71 1sjrA9 GLN 65 HB2 0.06 0.28 0.24 -0.04 2.15 2.68 1sjrA9 GLN 65 HB3 -0.01 0.02 -0.05 -0.04 2.02 1.95 1sjrA9 GLN 65 HG2 -0.01 -0.02 0.07 -0.04 2.40 2.40 1sjrA9 GLN 65 HG3 0.06 -0.01 0.07 -0.04 2.39 2.46 1sjrA9 GLN 65 HE21 0.01 -0.00 0.01 -0.04 6.97 6.95 1sjrA9 GLN 65 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 1sjrA9 ILE 66 H 0.05 0.19 -1.08 -0.55 8.25 6.86 1sjrA9 ILE 66 HA 0.00 0.07 0.47 -0.75 4.18 3.97 1sjrA9 ILE 66 HB 0.16 0.20 0.15 -0.04 1.89 2.36 1sjrA9 ILE 66 HG12 -0.01 -0.01 -0.01 -0.04 1.49 1.41 1sjrA9 ILE 66 HG13 0.02 0.16 -0.05 -0.04 1.21 1.31 1sjrA9 ILE 66 HG23 -0.16 -0.02 -0.15 -0.04 0.93 0.56 1sjrA9 ILE 66 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.79 1sjrA9 PHE 67 H 0.35 0.51 0.16 -0.55 8.34 8.80 1sjrA9 PHE 67 HA 0.22 0.00 0.45 -0.75 4.62 4.53 1sjrA9 PHE 67 HB2 -0.10 0.10 0.09 -0.04 3.15 3.20 1sjrA9 PHE 67 HB3 -0.28 -0.07 -0.02 -0.04 3.06 2.65 1sjrA9 PHE 67 HD2 -0.15 0.11 0.02 -0.04 7.28 7.23 1sjrA9 PHE 67 HE2 -0.10 -0.02 -0.10 -0.04 7.38 7.12 1sjrA9 PHE 67 HZ -0.10 -0.03 -0.13 -0.04 7.32 7.03 1sjrA9 SER 68 H -0.02 0.56 -0.60 -0.55 8.46 7.85 1sjrA9 SER 68 HA 0.05 0.20 0.49 -0.75 4.49 4.47 1sjrA9 SER 68 HB2 -0.87 -0.06 -0.17 -0.04 3.95 2.81 1sjrA9 SER 68 HB3 -0.28 0.10 -0.11 -0.04 3.93 3.60 1sjrA9 LYS 69 H 0.09 0.27 -0.70 -0.55 8.42 7.54 1sjrA9 LYS 69 HA -0.08 0.13 0.70 -0.75 4.32 4.31 1sjrA9 LYS 69 HB2 -0.07 0.17 0.13 -0.04 1.87 2.05 1sjrA9 LYS 69 HB3 -0.20 -0.03 0.11 -0.04 1.79 1.62 1sjrA9 LYS 69 HG2 -0.25 -0.04 -0.03 -0.04 1.46 1.09 1sjrA9 LYS 69 HG3 -0.13 -0.01 0.03 -0.04 1.46 1.30 1sjrA9 LYS 69 HD2 -0.18 -0.04 -0.01 -0.04 1.69 1.41 1sjrA9 LYS 69 HD3 -0.18 0.05 0.01 -0.04 1.68 1.53 1sjrA9 LYS 69 HE2 -1.03 0.01 -0.09 -0.04 2.99 1.84 1sjrA9 LYS 69 HE3 -0.51 -0.04 -0.10 -0.04 2.99 2.30 1sjrA9 PHE 70 H 0.31 0.18 0.02 -0.55 8.34 8.30 1sjrA9 PHE 70 HA -0.06 0.08 0.45 -0.75 4.62 4.34 1sjrA9 PHE 70 HB2 0.11 0.04 0.08 -0.04 3.15 3.34 1sjrA9 PHE 70 HB3 -0.07 -0.05 0.14 -0.04 3.06 3.03 1sjrA9 PHE 70 HD2 -0.06 0.01 0.02 -0.04 7.28 7.21 1sjrA9 PHE 70 HE2 -0.08 0.03 -0.07 -0.04 7.38 7.21 1sjrA9 PHE 70 HZ -0.07 0.05 -0.10 -0.04 7.32 7.16 1sjrA9 GLY 71 H 0.14 0.25 -0.70 -0.55 8.43 7.57 1sjrA9 GLY 71 HA2 -0.09 0.04 0.23 -0.51 4.01 3.68 1sjrA9 GLY 71 HA3 -0.47 -0.08 0.36 -0.51 4.01 3.31 1sjrA9 THR 72 H 0.03 0.05 0.12 -0.55 8.28 7.93 1sjrA9 THR 72 HA 0.10 0.15 0.50 -0.75 4.39 4.39 1sjrA9 THR 72 HB 0.11 -0.07 0.04 -0.04 4.32 4.36 1sjrA9 THR 72 HG23 0.07 0.03 -0.07 -0.04 1.22 1.21 1sjrA9 VAL 73 H 0.13 0.20 0.10 -0.55 8.24 8.12 1sjrA9 VAL 73 HA 0.17 0.10 0.66 -0.75 4.13 4.31 1sjrA9 VAL 73 HB 0.30 -0.02 0.04 -0.04 2.12 2.40 1sjrA9 VAL 73 HG13 0.18 -0.03 -0.18 -0.04 0.97 0.90 1sjrA9 VAL 73 HG23 0.03 0.03 -0.30 -0.04 0.95 0.68 1sjrA9 LEU 74 H 0.16 0.61 0.25 -0.55 8.37 8.84 1sjrA9 LEU 74 HA 0.17 0.06 0.38 -0.75 4.35 4.20 1sjrA9 LEU 74 HB2 0.09 0.23 0.26 -0.04 1.64 2.18 1sjrA9 LEU 74 HB3 0.07 -0.11 0.04 -0.04 1.64 1.60 1sjrA9 LEU 74 HG 0.08 -0.04 0.01 -0.04 1.64 1.64 1sjrA9 LEU 74 HD13 0.13 -0.02 -0.26 -0.04 0.93 0.74 1sjrA9 LEU 74 HD23 0.07 0.08 -0.05 -0.04 0.89 0.95 1sjrA9 LYS 75 H 0.08 0.18 0.20 -0.55 8.42 8.33 1sjrA9 LYS 75 HA -0.18 0.13 1.01 -0.75 4.32 4.52 1sjrA9 LYS 75 HB2 -0.03 -0.04 0.00 -0.04 1.87 1.76 1sjrA9 LYS 75 HB3 -0.09 -0.00 0.10 -0.04 1.79 1.76 1sjrA9 LYS 75 HG2 -0.05 0.04 -0.02 -0.04 1.46 1.39 1sjrA9 LYS 75 HG3 -0.01 0.03 -0.55 -0.04 1.46 0.88 1sjrA9 LYS 75 HD2 0.02 -0.00 -0.10 -0.04 1.69 1.57 1sjrA9 LYS 75 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.58 1sjrA9 LYS 75 HE2 -0.02 0.08 0.01 -0.04 2.99 3.02 1sjrA9 LYS 75 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.88 1sjrA9 ILE 76 H -0.19 0.48 0.30 -0.55 8.25 8.29 1sjrA9 ILE 76 HA -0.04 0.37 0.82 -0.75 4.18 4.58 1sjrA9 ILE 76 HB -0.03 -0.00 -0.09 -0.04 1.89 1.73 1sjrA9 ILE 76 HG12 0.02 0.06 0.18 -0.04 1.49 1.71 1sjrA9 ILE 76 HG13 0.35 -0.04 -0.61 -0.04 1.21 0.87 1sjrA9 ILE 76 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.80 1sjrA9 ILE 76 HD13 0.28 -0.02 -0.17 -0.04 0.88 0.93 1sjrA9 ILE 77 H -0.01 0.42 0.35 -0.55 8.25 8.46 1sjrA9 ILE 77 HA 0.03 0.28 0.88 -0.75 4.18 4.62 1sjrA9 ILE 77 HB 0.13 -0.09 -0.00 -0.04 1.89 1.88 1sjrA9 ILE 77 HG12 -0.00 0.07 -0.10 -0.04 1.49 1.42 1sjrA9 ILE 77 HG13 0.00 -0.08 -0.71 -0.04 1.21 0.38 1sjrA9 ILE 77 HG23 0.09 0.07 -0.11 -0.04 0.93 0.94 1sjrA9 ILE 77 HD13 0.02 -0.04 -0.31 -0.04 0.88 0.51 1sjrA9 THR 78 H 0.13 0.56 0.36 -0.55 8.28 8.78 1sjrA9 THR 78 HA 0.04 0.25 0.90 -0.75 4.39 4.82 1sjrA9 THR 78 HB 0.01 -0.05 0.02 -0.04 4.32 4.26 1sjrA9 THR 78 HG23 -0.01 0.02 -0.24 -0.04 1.22 0.95 1sjrA9 PHE 79 H -0.18 0.32 0.32 -0.55 8.34 8.24 1sjrA9 PHE 79 HA 0.08 0.06 0.53 -0.75 4.62 4.53 1sjrA9 PHE 79 HB2 0.03 -0.05 0.08 -0.04 3.15 3.16 1sjrA9 PHE 79 HB3 0.03 0.14 -0.01 -0.04 3.06 3.17 1sjrA9 PHE 79 HD2 0.02 -0.09 -0.32 -0.04 7.28 6.84 1sjrA9 PHE 79 HE2 0.01 -0.06 -0.12 -0.04 7.38 7.17 1sjrA9 PHE 79 HZ 0.01 -0.01 -0.10 -0.04 7.32 7.17 1sjrA9 THR 80 H 0.19 0.21 0.13 -0.55 8.28 8.26 1sjrA9 THR 80 HA -0.07 0.50 0.84 -0.75 4.39 4.90 1sjrA9 THR 80 HB -0.07 -0.02 -0.02 -0.04 4.32 4.18 1sjrA9 THR 80 HG23 -0.52 0.02 -0.33 -0.04 1.22 0.34 1sjrA9 LYS 81 H 0.02 0.60 0.16 -0.55 8.42 8.64 1sjrA9 LYS 81 HA 0.10 0.13 0.46 -0.75 4.32 4.25 1sjrA9 LYS 81 HB2 0.15 0.05 0.11 -0.04 1.87 2.14 1sjrA9 LYS 81 HB3 0.03 0.02 0.20 -0.04 1.79 2.00 1sjrA9 LYS 81 HG2 0.03 0.01 0.11 -0.04 1.46 1.57 1sjrA9 LYS 81 HG3 0.04 0.02 0.03 -0.04 1.46 1.51 1sjrA9 LYS 81 HD2 0.05 0.01 0.00 -0.04 1.69 1.71 1sjrA9 LYS 81 HD3 0.11 0.00 0.02 -0.04 1.68 1.77 1sjrA9 LYS 81 HE2 0.03 -0.00 0.02 -0.04 2.99 2.99 1sjrA9 LYS 81 HE3 0.03 0.01 -0.00 -0.04 2.99 2.98 1sjrA9 ASN 82 H 0.01 0.88 0.06 -0.55 8.53 8.93 1sjrA9 ASN 82 HA -0.02 0.04 0.35 -0.75 4.76 4.38 1sjrA9 ASN 82 HB2 -0.00 -0.01 -0.39 -0.04 2.88 2.44 1sjrA9 ASN 82 HB3 -0.02 0.07 0.20 -0.04 2.79 2.99 1sjrA9 ASN 82 HD21 -0.01 0.02 -0.02 -0.04 7.03 6.98 1sjrA9 ASN 82 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.69 1sjrA9 ASN 83 H -0.07 -0.11 -0.97 -0.55 8.53 6.83 1sjrA9 ASN 83 HA -0.19 0.01 0.16 -0.75 4.76 4.00 1sjrA9 ASN 83 HB2 -0.11 -0.06 0.20 -0.04 2.88 2.88 1sjrA9 ASN 83 HB3 -0.09 0.22 0.38 -0.04 2.79 3.26 1sjrA9 ASN 83 HD21 -0.05 -0.02 -0.01 -0.04 7.03 6.90 1sjrA9 ASN 83 HD22 -0.04 -0.00 -0.08 -0.04 7.74 7.58 1sjrA9 GLN 84 H -0.15 -0.12 -0.13 -0.55 8.47 7.52 1sjrA9 GLN 84 HA -0.14 0.21 0.81 -0.75 4.36 4.48 1sjrA9 GLN 84 HB2 -0.05 0.12 -0.00 -0.04 2.15 2.18 1sjrA9 GLN 84 HB3 -0.04 -0.08 0.00 -0.04 2.02 1.85 1sjrA9 GLN 84 HG2 -0.05 -0.13 -0.06 -0.04 2.40 2.12 1sjrA9 GLN 84 HG3 -0.04 0.19 -0.15 -0.04 2.39 2.35 1sjrA9 GLN 84 HE21 0.02 0.02 -0.02 -0.04 6.97 6.95 1sjrA9 GLN 84 HE22 0.03 -0.09 0.00 -0.04 7.69 7.60 1sjrA9 PHE 85 H -0.16 0.24 0.14 -0.55 8.34 8.01 1sjrA9 PHE 85 HA -0.14 0.11 0.56 -0.75 4.62 4.39 1sjrA9 PHE 85 HB2 -0.04 0.21 0.25 -0.04 3.15 3.53 1sjrA9 PHE 85 HB3 -0.07 -0.04 0.04 -0.04 3.06 2.95 1sjrA9 PHE 85 HD2 -0.02 0.04 -0.08 -0.04 7.28 7.18 1sjrA9 PHE 85 HE2 0.02 0.01 -0.08 -0.04 7.38 7.28 1sjrA9 PHE 85 HZ 0.02 0.01 -0.05 -0.04 7.32 7.26 1sjrA9 GLN 86 H -0.25 0.33 0.40 -0.55 8.47 8.41 1sjrA9 GLN 86 HA -0.19 0.27 0.93 -0.75 4.36 4.61 1sjrA9 GLN 86 HB2 -1.76 -0.10 0.12 -0.04 2.15 0.37 1sjrA9 GLN 86 HB3 -0.32 0.01 0.02 -0.04 2.02 1.69 1sjrA9 GLN 86 HG2 -0.12 0.09 -0.10 -0.04 2.40 2.23 1sjrA9 GLN 86 HG3 -0.24 0.13 -0.79 -0.04 2.39 1.44 1sjrA9 GLN 86 HE21 0.05 0.04 -0.06 -0.04 6.97 6.96 1sjrA9 GLN 86 HE22 0.16 -0.03 -0.05 -0.04 7.69 7.73 1sjrA9 ALA 87 H -0.13 0.79 0.31 -0.55 8.40 8.82 1sjrA9 ALA 87 HA -0.02 0.21 1.14 -0.75 4.34 4.92 1sjrA9 ALA 87 HB3 -0.07 -0.03 0.14 -0.04 1.41 1.41 1sjrA9 LEU 88 H 0.06 0.20 0.21 -0.55 8.37 8.30 1sjrA9 LEU 88 HA -0.08 0.26 1.13 -0.75 4.35 4.91 1sjrA9 LEU 88 HB2 0.08 -0.07 0.05 -0.04 1.64 1.66 1sjrA9 LEU 88 HB3 0.01 -0.01 -0.07 -0.04 1.64 1.52 1sjrA9 LEU 88 HG 0.08 0.03 -0.21 -0.04 1.64 1.51 1sjrA9 LEU 88 HD13 0.14 -0.03 -0.07 -0.04 0.93 0.93 1sjrA9 LEU 88 HD23 0.02 0.01 -0.13 -0.04 0.89 0.75 1sjrA9 LEU 89 H -0.16 0.68 0.34 -0.55 8.37 8.69 1sjrA9 LEU 89 HA -0.08 0.18 0.70 -0.75 4.35 4.39 1sjrA9 LEU 89 HB2 -0.16 0.16 0.13 -0.04 1.64 1.72 1sjrA9 LEU 89 HB3 -0.29 -0.03 -0.23 -0.04 1.64 1.05 1sjrA9 LEU 89 HG -0.46 -0.11 -0.30 -0.04 1.64 0.72 1sjrA9 LEU 89 HD13 -0.69 0.01 -0.15 -0.04 0.93 0.06 1sjrA9 LEU 89 HD23 -0.84 0.07 -0.07 -0.04 0.89 0.01 1sjrA9 GLN 90 H -0.03 0.27 0.20 -0.55 8.47 8.36 1sjrA9 GLN 90 HA -0.00 0.21 1.18 -0.75 4.36 5.00 1sjrA9 GLN 90 HB2 0.02 -0.06 0.04 -0.04 2.15 2.11 1sjrA9 GLN 90 HB3 0.02 -0.16 0.21 -0.04 2.02 2.06 1sjrA9 GLN 90 HG2 0.06 -0.08 -0.02 -0.04 2.40 2.32 1sjrA9 GLN 90 HG3 0.08 0.32 0.01 -0.04 2.39 2.75 1sjrA9 GLN 90 HE21 0.03 0.03 0.02 -0.04 6.97 7.00 1sjrA9 GLN 90 HE22 0.04 -0.05 0.01 -0.04 7.69 7.65 1sjrA9 TYR 91 H 0.11 0.28 0.14 -0.55 8.29 8.26 1sjrA9 TYR 91 HA 0.07 0.25 0.54 -0.75 4.56 4.67 1sjrA9 TYR 91 HB2 0.07 -0.03 0.02 -0.04 3.06 3.08 1sjrA9 TYR 91 HB3 0.07 -0.17 0.09 -0.04 2.98 2.92 1sjrA9 TYR 91 HD2 0.08 0.12 -0.20 -0.04 7.15 7.11 1sjrA9 TYR 91 HE2 0.14 0.28 -0.28 -0.04 6.85 6.95 1sjrA9 ALA 92 H 0.24 0.16 0.25 -0.55 8.40 8.51 1sjrA9 ALA 92 HA 0.10 0.20 0.73 -0.75 4.34 4.61 1sjrA9 ALA 92 HB3 0.07 -0.01 0.13 -0.04 1.41 1.56 1sjrA9 ASP 93 H 0.06 0.06 0.04 -0.55 8.40 8.02 1sjrA9 ASP 93 HA 0.04 0.28 0.67 -0.75 4.63 4.86 1sjrA9 ASP 93 HB2 -0.01 0.05 0.15 -0.04 2.71 2.86 1sjrA9 ASP 93 HB3 -0.01 0.13 -0.20 -0.04 2.70 2.59 1sjrA9 PRO 94 HA 0.16 0.05 0.37 -0.51 4.44 4.50 1sjrA9 PRO 94 HB2 0.07 0.10 -0.05 -0.04 2.28 2.36 1sjrA9 PRO 94 HB3 0.08 0.01 0.00 -0.04 2.02 2.07 1sjrA9 PRO 94 HG2 0.02 0.06 0.08 -0.04 2.03 2.15 1sjrA9 PRO 94 HG3 0.03 0.05 0.06 -0.04 2.03 2.13 1sjrA9 PRO 94 HD2 0.02 0.17 0.26 -0.04 3.68 4.09 1sjrA9 PRO 94 HD3 0.05 0.23 0.11 -0.04 3.65 4.00 1sjrA9 VAL 95 H -0.02 0.14 -0.26 -0.55 8.24 7.55 1sjrA9 VAL 95 HA -0.06 0.12 0.41 -0.75 4.13 3.84 1sjrA9 VAL 95 HB -0.11 -0.02 0.06 -0.04 2.12 2.01 1sjrA9 VAL 95 HG13 -0.23 0.02 -0.02 -0.04 0.97 0.70 1sjrA9 VAL 95 HG23 -0.03 0.02 0.04 -0.04 0.95 0.94 1sjrA9 SER 96 H -0.15 0.13 -0.21 -0.55 8.46 7.68 1sjrA9 SER 96 HA -0.23 0.15 0.56 -0.75 4.49 4.21 1sjrA9 SER 96 HB2 -0.67 0.19 -0.06 -0.04 3.95 3.37 1sjrA9 SER 96 HB3 -0.29 0.03 0.21 -0.04 3.93 3.84 1sjrA9 ALA 97 H -0.03 0.27 -0.13 -0.55 8.40 7.97 1sjrA9 ALA 97 HA 0.42 0.05 0.29 -0.75 4.34 4.34 1sjrA9 ALA 97 HB3 0.28 0.01 0.00 -0.04 1.41 1.66 1sjrA9 GLN 98 H 0.09 0.38 -0.43 -0.55 8.47 7.97 1sjrA9 GLN 98 HA 0.20 0.04 0.41 -0.75 4.36 4.26 1sjrA9 GLN 98 HB2 0.14 0.14 0.19 -0.04 2.15 2.57 1sjrA9 GLN 98 HB3 0.25 -0.01 -0.00 -0.04 2.02 2.22 1sjrA9 GLN 98 HG2 0.32 -0.04 0.03 -0.04 2.40 2.68 1sjrA9 GLN 98 HG3 0.14 -0.04 -0.02 -0.04 2.39 2.43 1sjrA9 GLN 98 HE21 0.09 0.01 -0.01 -0.04 6.97 7.02 1sjrA9 GLN 98 HE22 0.08 -0.03 -0.03 -0.04 7.69 7.68 1sjrA9 HIS 99 H 0.14 0.38 -0.05 -0.55 8.41 8.34 1sjrA9 HIS 99 HA 0.01 0.06 0.46 -0.75 4.63 4.40 1sjrA9 HIS 99 HB2 0.09 0.06 0.19 -0.04 3.26 3.56 1sjrA9 HIS 99 HB3 0.10 0.00 0.03 -0.04 3.20 3.29 1sjrA9 HIS 99 HD2 0.04 -0.15 -0.02 -0.04 6.97 6.79 1sjrA9 HIS 99 HE1 0.02 -0.02 0.01 -0.04 7.75 7.72 1sjrA9 ALA 100 H 0.04 0.71 -0.00 -0.55 8.40 8.60 1sjrA9 ALA 100 HA -1.20 0.01 0.32 -0.75 4.34 2.71 1sjrA9 ALA 100 HB3 0.01 -0.01 0.03 -0.04 1.41 1.40 1sjrA9 LYS 101 H -0.07 0.30 -0.84 -0.55 8.42 7.26 1sjrA9 LYS 101 HA -0.10 -0.08 0.48 -0.75 4.32 3.87 1sjrA9 LYS 101 HB2 -0.19 0.10 0.10 -0.04 1.87 1.84 1sjrA9 LYS 101 HB3 -0.06 0.14 0.18 -0.04 1.79 2.01 1sjrA9 LYS 101 HG2 -0.07 -0.03 -0.05 -0.04 1.46 1.28 1sjrA9 LYS 101 HG3 -0.18 -0.13 -0.13 -0.04 1.46 0.98 1sjrA9 LYS 101 HD2 0.01 0.04 0.01 -0.04 1.69 1.71 1sjrA9 LYS 101 HD3 -0.00 0.04 -0.10 -0.04 1.68 1.57 1sjrA9 LYS 101 HE2 0.02 0.08 0.04 -0.04 2.99 3.09 1sjrA9 LYS 101 HE3 -0.05 -0.14 0.01 -0.04 2.99 2.76 1sjrA9 LEU 102 H -0.03 0.36 0.11 -0.55 8.37 8.27 1sjrA9 LEU 102 HA -0.03 0.05 0.39 -0.75 4.35 4.02 1sjrA9 LEU 102 HB2 -0.03 0.02 0.12 -0.04 1.64 1.71 1sjrA9 LEU 102 HB3 -0.02 -0.02 0.08 -0.04 1.64 1.64 1sjrA9 LEU 102 HG 0.02 -0.04 0.11 -0.04 1.64 1.69 1sjrA9 LEU 102 HD13 0.03 0.00 -0.01 -0.04 0.93 0.91 1sjrA9 LEU 102 HD23 0.01 -0.01 0.03 -0.04 0.89 0.88 1sjrA9 SER 103 H -0.14 0.48 -0.49 -0.55 8.46 7.76 1sjrA9 SER 103 HA -0.02 0.08 0.51 -0.75 4.49 4.31 1sjrA9 SER 103 HB2 -0.45 -0.02 -0.04 -0.04 3.95 3.40 1sjrA9 SER 103 HB3 0.03 -0.03 -0.11 -0.04 3.93 3.78 1sjrA9 LEU 104 H -0.38 0.53 -0.02 -0.55 8.37 7.96 1sjrA9 LEU 104 HA -0.16 0.03 0.45 -0.75 4.35 3.91 1sjrA9 LEU 104 HB2 -0.31 0.05 0.24 -0.04 1.64 1.59 1sjrA9 LEU 104 HB3 -0.24 -0.11 -0.03 -0.04 1.64 1.22 1sjrA9 LEU 104 HG -0.99 0.09 0.13 -0.04 1.64 0.83 1sjrA9 LEU 104 HD13 -1.48 -0.04 -0.08 -0.04 0.93 -0.72 1sjrA9 LEU 104 HD23 -0.23 -0.01 -0.08 -0.04 0.89 0.53 1sjrA9 ASP 105 H -0.11 0.29 0.18 -0.55 8.40 8.22 1sjrA9 ASP 105 HA -0.02 -0.24 0.49 -0.75 4.63 4.11 1sjrA9 ASP 105 HB2 -0.04 -0.15 0.22 -0.04 2.71 2.71 1sjrA9 ASP 105 HB3 -0.03 0.13 0.15 -0.04 2.70 2.90 1sjrA9 GLY 106 H -0.00 0.11 0.45 -0.55 8.43 8.43 1sjrA9 GLY 106 HA2 0.01 -0.11 0.37 -0.51 4.01 3.77 1sjrA9 GLY 106 HA3 -0.00 0.19 0.97 -0.51 4.01 4.65 1sjrA9 GLN 107 H -0.01 0.14 0.35 -0.55 8.47 8.41 1sjrA9 GLN 107 HA 0.01 0.16 0.95 -0.75 4.36 4.72 1sjrA9 GLN 107 HB2 -0.03 0.04 0.17 -0.04 2.15 2.29 1sjrA9 GLN 107 HB3 -0.00 -0.12 0.19 -0.04 2.02 2.05 1sjrA9 GLN 107 HG2 -0.01 0.04 -0.23 -0.04 2.40 2.17 1sjrA9 GLN 107 HG3 -0.03 0.29 0.10 -0.04 2.39 2.71 1sjrA9 GLN 107 HE21 0.01 -0.11 0.12 -0.04 6.97 6.94 1sjrA9 GLN 107 HE22 0.01 -0.04 0.02 -0.04 7.69 7.63 1sjrA9 ASN 108 H 0.02 0.18 0.10 -0.55 8.53 8.28 1sjrA9 ASN 108 HA 0.06 0.15 0.80 -0.75 4.76 5.01 1sjrA9 ASN 108 HB2 0.08 -0.30 -0.10 -0.04 2.88 2.52 1sjrA9 ASN 108 HB3 0.07 -0.00 -0.18 -0.04 2.79 2.63 1sjrA9 ASN 108 HD21 0.05 -0.10 -0.15 -0.04 7.03 6.78 1sjrA9 ASN 108 HD22 0.03 0.10 -0.02 -0.04 7.74 7.81 1sjrA9 ILE 109 H 0.12 0.13 0.11 -0.55 8.25 8.06 1sjrA9 ILE 109 HA -0.00 0.25 0.87 -0.75 4.18 4.55 1sjrA9 ILE 109 HB 0.31 -0.03 -0.02 -0.04 1.89 2.12 1sjrA9 ILE 109 HG12 0.07 0.00 -0.29 -0.04 1.49 1.24 1sjrA9 ILE 109 HG13 0.14 0.13 0.07 -0.04 1.21 1.51 1sjrA9 ILE 109 HG23 -0.01 -0.01 -0.00 -0.04 0.93 0.87 1sjrA9 ILE 109 HD13 0.08 0.00 -0.04 -0.04 0.88 0.88 1sjrA9 TYR 110 H 0.22 -0.09 0.05 -0.55 8.29 7.92 1sjrA9 TYR 110 HA -0.05 0.30 0.93 -0.75 4.56 4.99 1sjrA9 TYR 110 HB2 -0.04 -0.16 0.20 -0.04 3.06 3.02 1sjrA9 TYR 110 HB3 -0.10 0.06 0.08 -0.04 2.98 2.97 1sjrA9 TYR 110 HD2 -0.12 -0.05 -0.12 -0.04 7.15 6.81 1sjrA9 TYR 110 HE2 -0.14 0.01 -0.07 -0.04 6.85 6.61 1sjrA9 ASN 111 H 0.16 -0.09 0.18 -0.55 8.53 8.23 1sjrA9 ASN 111 HA 0.04 0.31 0.93 -0.75 4.76 5.29 1sjrA9 ASN 111 HB2 0.04 0.07 0.01 -0.04 2.88 2.95 1sjrA9 ASN 111 HB3 0.04 0.07 -0.06 -0.04 2.79 2.80 1sjrA9 ASN 111 HD21 0.04 0.03 -0.03 -0.04 7.03 7.02 1sjrA9 ASN 111 HD22 0.04 0.09 -0.11 -0.04 7.74 7.72 1sjrA9 ALA 112 H 0.08 -0.04 0.16 -0.55 8.40 8.06 1sjrA9 ALA 112 HA 0.06 0.18 0.48 -0.75 4.34 4.31 1sjrA9 ALA 112 HB3 0.05 0.02 0.01 -0.04 1.41 1.45 1sjrA9 CYS 113 H 0.12 0.02 0.18 -0.55 8.50 8.27 1sjrA9 CYS 113 HA 0.14 0.23 0.82 -0.75 4.58 5.01 1sjrA9 CYS 113 HB2 0.12 -0.13 0.04 -0.04 2.97 2.96 1sjrA9 CYS 113 HB3 0.17 0.05 0.07 -0.04 2.97 3.22 1sjrA9 CYS 114 H 0.16 0.28 0.21 -0.55 8.50 8.60 1sjrA9 CYS 114 HA 0.15 0.34 0.38 -0.75 4.58 4.69 1sjrA9 CYS 114 HB2 0.18 0.11 0.28 -0.04 2.97 3.50 1sjrA9 CYS 114 HB3 0.14 0.01 0.18 -0.04 2.97 3.26 1sjrA9 THR 115 H 0.09 0.01 -0.12 -0.55 8.28 7.72 1sjrA9 THR 115 HA 0.06 0.10 0.30 -0.75 4.39 4.11 1sjrA9 THR 115 HB 0.05 -0.07 0.02 -0.04 4.32 4.28 1sjrA9 THR 115 HG23 0.04 0.06 -0.08 -0.04 1.22 1.19 1sjrA9 LEU 116 H 0.05 0.35 0.30 -0.55 8.37 8.52 1sjrA9 LEU 116 HA 0.05 0.29 0.96 -0.75 4.35 4.90 1sjrA9 LEU 116 HB2 0.07 -0.10 -0.10 -0.04 1.64 1.46 1sjrA9 LEU 116 HB3 0.06 0.04 -0.04 -0.04 1.64 1.65 1sjrA9 LEU 116 HG 0.03 0.17 0.05 -0.04 1.64 1.85 1sjrA9 LEU 116 HD13 0.04 -0.02 -0.25 -0.04 0.93 0.66 1sjrA9 LEU 116 HD23 0.04 -0.04 -0.29 -0.04 0.89 0.56 1sjrA9 ARG 117 H 0.04 0.59 0.35 -0.55 8.46 8.89 1sjrA9 ARG 117 HA 0.02 0.11 1.04 -0.75 4.34 4.75 1sjrA9 ARG 117 HB2 0.02 0.00 0.15 -0.04 1.90 2.03 1sjrA9 ARG 117 HB3 0.02 0.05 0.02 -0.04 1.80 1.85 1sjrA9 ARG 117 HG2 0.03 -0.02 -0.37 -0.04 1.67 1.27 1sjrA9 ARG 117 HG3 0.02 -0.02 -0.06 -0.04 1.67 1.56 1sjrA9 ARG 117 HD2 0.02 0.01 0.03 -0.04 3.22 3.24 1sjrA9 ARG 117 HD3 0.02 -0.02 -0.10 -0.04 3.22 3.08 1sjrA9 ILE 118 H 0.01 0.16 0.21 -0.55 8.25 8.09 1sjrA9 ILE 118 HA 0.02 0.27 0.86 -0.75 4.18 4.57 1sjrA9 ILE 118 HB -0.00 0.04 0.14 -0.04 1.89 2.03 1sjrA9 ILE 118 HG12 0.28 0.04 -0.10 -0.04 1.49 1.68 1sjrA9 ILE 118 HG13 0.28 -0.01 -0.23 -0.04 1.21 1.21 1sjrA9 ILE 118 HG23 0.00 -0.01 -0.15 -0.04 0.93 0.74 1sjrA9 ILE 118 HD13 0.03 -0.01 -0.32 -0.04 0.88 0.54 1sjrA9 ASP 119 H -0.04 0.14 0.23 -0.55 8.40 8.18 1sjrA9 ASP 119 HA -0.03 0.09 0.62 -0.75 4.63 4.56 1sjrA9 ASP 119 HB2 0.02 0.01 -0.06 -0.04 2.71 2.65 1sjrA9 ASP 119 HB3 0.05 0.03 0.06 -0.04 2.70 2.80 1sjrA9 PHE 120 H 0.13 0.14 0.16 -0.55 8.34 8.21 1sjrA9 PHE 120 HA 0.03 0.10 0.61 -0.75 4.62 4.61 1sjrA9 PHE 120 HB2 0.03 -0.04 0.20 -0.04 3.15 3.30 1sjrA9 PHE 120 HB3 0.03 0.14 0.07 -0.04 3.06 3.26 1sjrA9 PHE 120 HD2 0.04 0.05 0.11 -0.04 7.28 7.44 1sjrA9 PHE 120 HE2 0.06 -0.05 -0.00 -0.04 7.38 7.34 1sjrA9 PHE 120 HZ 0.06 -0.03 -0.12 -0.04 7.32 7.19 1sjrA9 SER 121 H 0.18 0.88 0.39 -0.55 8.46 9.37 1sjrA9 SER 121 HA 0.07 0.03 0.26 -0.75 4.49 4.10 1sjrA9 SER 121 HB2 0.06 0.05 -0.17 -0.04 3.95 3.85 1sjrA9 SER 121 HB3 0.09 -0.02 -0.08 -0.04 3.93 3.89 1sjrA9 LYS 122 H 0.06 0.06 0.16 -0.55 8.42 8.14 1sjrA9 LYS 122 HA 0.05 0.28 0.79 -0.75 4.32 4.68 1sjrA9 LYS 122 HB2 0.05 0.02 0.08 -0.04 1.87 1.98 1sjrA9 LYS 122 HB3 0.03 -0.02 0.05 -0.04 1.79 1.81 1sjrA9 LYS 122 HG2 0.03 0.01 0.01 -0.04 1.46 1.46 1sjrA9 LYS 122 HG3 0.04 0.05 0.04 -0.04 1.46 1.55 1sjrA9 LYS 122 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 1sjrA9 LYS 122 HD3 0.03 -0.03 -0.03 -0.04 1.68 1.61 1sjrA9 LYS 122 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 1sjrA9 LYS 122 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 1sjrA9 LEU 123 H 0.04 0.05 0.10 -0.55 8.37 8.01 1sjrA9 LEU 123 HA 0.02 0.23 0.62 -0.75 4.35 4.46 1sjrA9 LEU 123 HB2 0.02 0.13 0.09 -0.04 1.64 1.84 1sjrA9 LEU 123 HB3 0.01 0.04 0.12 -0.04 1.64 1.78 1sjrA9 LEU 123 HG 0.01 0.06 -0.02 -0.04 1.64 1.64 1sjrA9 LEU 123 HD13 0.02 -0.02 -0.11 -0.04 0.93 0.78 1sjrA9 LEU 123 HD23 0.00 0.01 -0.03 -0.04 0.89 0.83 1sjrA9 THR 124 H 0.04 0.09 -0.95 -0.55 8.28 6.91 1sjrA9 THR 124 HA 0.05 0.05 0.12 -0.75 4.39 3.86 1sjrA9 THR 124 HB 0.02 0.01 0.13 -0.04 4.32 4.44 1sjrA9 THR 124 HG23 0.00 0.01 -0.03 -0.04 1.22 1.16 1sjrA9 SER 125 H 0.04 -0.03 -0.67 -0.55 8.46 7.25 1sjrA9 SER 125 HA 0.03 0.02 0.25 -0.75 4.49 4.03 1sjrA9 SER 125 HB2 0.02 0.09 -0.31 -0.04 3.95 3.71 1sjrA9 SER 125 HB3 0.01 0.01 0.01 -0.04 3.93 3.92 1sjrA9 LEU 126 H 0.01 0.16 0.04 -0.55 8.37 8.04 1sjrA9 LEU 126 HA 0.02 0.19 0.79 -0.75 4.35 4.59 1sjrA9 LEU 126 HB2 0.01 0.00 -0.19 -0.04 1.64 1.42 1sjrA9 LEU 126 HB3 0.02 0.02 -0.11 -0.04 1.64 1.53 1sjrA9 LEU 126 HG 0.00 -0.01 -0.19 -0.04 1.64 1.40 1sjrA9 LEU 126 HD13 -0.00 -0.01 -0.14 -0.04 0.93 0.74 1sjrA9 LEU 126 HD23 -0.03 0.02 -0.54 -0.04 0.89 0.30 1sjrA9 ASN 127 H 0.00 0.15 -0.01 -0.55 8.53 8.12 1sjrA9 ASN 127 HA 0.02 0.23 0.64 -0.75 4.76 4.89 1sjrA9 ASN 127 HB2 -0.03 -0.03 0.13 -0.04 2.88 2.91 1sjrA9 ASN 127 HB3 0.02 -0.00 0.14 -0.04 2.79 2.91 1sjrA9 ASN 127 HD21 0.06 -0.02 -0.06 -0.04 7.03 6.97 1sjrA9 ASN 127 HD22 0.01 0.03 -0.06 -0.04 7.74 7.69 1sjrA9 VAL 128 H -0.00 0.44 -0.22 -0.55 8.24 7.91 1sjrA9 VAL 128 HA 0.03 0.11 0.90 -0.75 4.13 4.42 1sjrA9 VAL 128 HB -0.04 0.06 0.07 -0.04 2.12 2.18 1sjrA9 VAL 128 HG13 -0.07 -0.01 -0.12 -0.04 0.97 0.72 1sjrA9 VAL 128 HG23 -0.02 -0.03 -0.35 -0.04 0.95 0.51 1sjrA9 LYS 129 H 0.04 0.13 0.09 -0.55 8.42 8.12 1sjrA9 LYS 129 HA -0.26 0.15 0.50 -0.75 4.32 3.95 1sjrA9 LYS 129 HB2 -1.08 -0.00 -0.02 -0.04 1.87 0.73 1sjrA9 LYS 129 HB3 -0.42 0.04 0.14 -0.04 1.79 1.51 1sjrA9 LYS 129 HG2 -0.12 0.25 -0.28 -0.04 1.46 1.26 1sjrA9 LYS 129 HG3 -0.06 -0.22 -0.88 -0.04 1.46 0.26 1sjrA9 LYS 129 HD2 -0.00 -0.02 -0.13 -0.04 1.69 1.50 1sjrA9 LYS 129 HD3 -0.10 0.03 -0.07 -0.04 1.68 1.50 1sjrA9 LYS 129 HE2 -0.02 0.05 -0.10 -0.04 2.99 2.88 1sjrA9 LYS 129 HE3 0.03 -0.06 -0.12 -0.04 2.99 2.80 1sjrA9 TYR 130 H -0.00 0.03 0.10 -0.55 8.29 7.86 1sjrA9 TYR 130 HA -0.03 0.30 0.61 -0.75 4.56 4.69 1sjrA9 TYR 130 HB2 -0.03 -0.11 -0.06 -0.04 3.06 2.82 1sjrA9 TYR 130 HB3 -0.02 -0.00 -0.12 -0.04 2.98 2.79 1sjrA9 TYR 130 HD2 -0.03 -0.09 -0.06 -0.04 7.15 6.93 1sjrA9 TYR 130 HE2 -0.02 0.01 -0.08 -0.04 6.85 6.71 1sjrA9 ASN 131 H 0.05 0.95 -0.04 -0.55 8.53 8.94 1sjrA9 ASN 131 HA -0.00 0.01 0.74 -0.75 4.76 4.76 1sjrA9 ASN 131 HB2 -0.01 0.30 0.07 -0.04 2.88 3.19 1sjrA9 ASN 131 HB3 -0.00 0.03 0.09 -0.04 2.79 2.86 1sjrA9 ASN 131 HD21 -0.03 0.04 0.08 -0.04 7.03 7.07 1sjrA9 ASN 131 HD22 -0.05 0.16 0.11 -0.04 7.74 7.92 1sjrA9 ASN 132 H 0.02 0.14 -0.03 -0.55 8.53 8.11 1sjrA9 ASN 132 HA 0.02 0.26 0.99 -0.75 4.76 5.27 1sjrA9 ASN 132 HB2 0.01 -0.04 0.19 -0.04 2.88 3.00 1sjrA9 ASN 132 HB3 0.02 0.27 0.10 -0.04 2.79 3.13 1sjrA9 ASN 132 HD21 -0.00 0.01 0.19 -0.04 7.03 7.19 1sjrA9 ASN 132 HD22 -0.00 0.07 0.12 -0.04 7.74 7.89 1sjrA9 ASP 133 H 0.01 -0.13 0.26 -0.55 8.40 8.00 1sjrA9 ASP 133 HA 0.01 0.24 0.84 -0.75 4.63 4.97 1sjrA9 ASP 133 HB2 0.03 0.01 -0.00 -0.04 2.71 2.70 1sjrA9 ASP 133 HB3 0.02 0.10 0.06 -0.04 2.70 2.83 1sjrA9 LYS 134 H 0.02 -0.06 0.29 -0.55 8.42 8.11 1sjrA9 LYS 134 HA 0.06 0.13 0.66 -0.75 4.32 4.41 1sjrA9 LYS 134 HB2 0.03 -0.09 0.26 -0.04 1.87 2.03 1sjrA9 LYS 134 HB3 0.08 0.17 0.22 -0.04 1.79 2.22 1sjrA9 LYS 134 HG2 0.08 0.03 0.12 -0.04 1.46 1.65 1sjrA9 LYS 134 HG3 0.04 -0.07 0.13 -0.04 1.46 1.52 1sjrA9 LYS 134 HD2 0.12 0.10 0.20 -0.04 1.69 2.06 1sjrA9 LYS 134 HD3 0.07 -0.03 0.10 -0.04 1.68 1.78 1sjrA9 LYS 134 HE2 -0.00 -0.04 0.10 -0.04 2.99 3.01 1sjrA9 LYS 134 HE3 -0.01 0.01 0.08 -0.04 2.99 3.04 1sjrA9 SER 135 H 0.02 -0.11 0.13 -0.55 8.46 7.95 1sjrA9 SER 135 HA 0.01 0.17 1.08 -0.75 4.49 4.99 1sjrA9 SER 135 HB2 0.04 0.28 0.22 -0.04 3.95 4.45 1sjrA9 SER 135 HB3 0.01 -0.05 0.24 -0.04 3.93 4.09 1sjrA9 ARG 136 H -0.10 0.43 0.26 -0.55 8.46 8.50 1sjrA9 ARG 136 HA -0.16 0.05 0.50 -0.75 4.34 3.97 1sjrA9 ARG 136 HB2 -0.11 0.11 -0.43 -0.04 1.90 1.43 1sjrA9 ARG 136 HB3 -0.33 -0.09 -0.01 -0.04 1.80 1.33 1sjrA9 ARG 136 HG2 -0.08 -0.09 -0.13 -0.04 1.67 1.33 1sjrA9 ARG 136 HG3 -0.57 0.04 -0.27 -0.04 1.67 0.83 1sjrA9 ARG 136 HD2 -0.05 0.03 -0.05 -0.04 3.22 3.11 1sjrA9 ARG 136 HD3 -0.09 0.05 0.09 -0.04 3.22 3.23 1sjrA9 ASP 137 H -0.18 0.21 0.05 -0.55 8.40 7.92 1sjrA9 ASP 137 HA -0.24 0.01 0.94 -0.75 4.63 4.59 1sjrA9 ASP 137 HB2 -0.10 -0.06 -0.03 -0.04 2.71 2.48 1sjrA9 ASP 137 HB3 -0.10 0.08 0.09 -0.04 2.70 2.74 1sjrA9 TYR 138 H -0.16 0.54 0.54 -0.55 8.29 8.66 1sjrA9 TYR 138 HA -0.03 0.11 0.67 -0.75 4.56 4.56 1sjrA9 TYR 138 HB2 0.03 0.29 0.18 -0.04 3.06 3.53 1sjrA9 TYR 138 HB3 0.01 -0.08 0.08 -0.04 2.98 2.95 1sjrA9 TYR 138 HD2 -0.01 0.09 -0.32 -0.04 7.15 6.87 1sjrA9 TYR 138 HE2 -0.05 -0.05 -0.21 -0.04 6.85 6.50 1sjrA9 THR 139 H 0.05 0.16 0.13 -0.55 8.28 8.07 1sjrA9 THR 139 HA 0.07 0.11 0.49 -0.75 4.39 4.30 1sjrA9 THR 139 HB 0.06 -0.04 0.10 -0.04 4.32 4.40 1sjrA9 THR 139 HG23 0.00 -0.00 -0.07 -0.04 1.22 1.10 1sjrA9 ARG 140 H 0.00 0.05 -0.52 -0.55 8.46 7.43 1sjrA9 ARG 140 HA 0.01 0.20 0.56 -0.75 4.34 4.35 1sjrA9 ARG 140 HB2 -0.02 -0.06 -0.10 -0.04 1.90 1.67 1sjrA9 ARG 140 HB3 -0.02 -0.07 -0.08 -0.04 1.80 1.59 1sjrA9 ARG 140 HG2 0.00 0.39 0.15 -0.04 1.67 2.17 1sjrA9 ARG 140 HG3 -0.01 -0.05 -0.17 -0.04 1.67 1.40 1sjrA9 ARG 140 HD2 -0.02 -0.04 -0.05 -0.04 3.22 3.07 1sjrA9 ARG 140 HD3 -0.00 0.01 0.03 -0.04 3.22 3.22 1sjrA9 PRO 141 HA -0.01 0.18 0.57 -0.51 4.44 4.67 1sjrA9 PRO 141 HB2 0.01 0.02 0.10 -0.04 2.28 2.37 1sjrA9 PRO 141 HB3 0.02 0.07 0.09 -0.04 2.02 2.16 1sjrA9 PRO 141 HG2 0.01 0.02 -0.05 -0.04 2.03 1.97 1sjrA9 PRO 141 HG3 0.02 0.07 0.02 -0.04 2.03 2.09 1sjrA9 PRO 141 HD2 0.01 0.08 0.13 -0.04 3.68 3.85 1sjrA9 PRO 141 HD3 0.02 0.25 -0.02 -0.04 3.65 3.86 1sjrA9 ASP 142 H -0.01 0.07 -0.44 -0.55 8.40 7.47 1sjrA9 ASP 142 HA -0.01 0.18 0.59 -0.75 4.63 4.64 1sjrA9 ASP 142 HB2 -0.01 -0.03 0.06 -0.04 2.71 2.69 1sjrA9 ASP 142 HB3 -0.01 0.01 0.15 -0.04 2.70 2.81 1sjrA9 LEU 143 H -0.02 0.17 -0.84 -0.55 8.37 7.13 1sjrA9 LEU 143 HA -0.04 0.21 0.84 -0.75 4.35 4.61 1sjrA9 LEU 143 HB2 -0.05 -0.02 -0.03 -0.04 1.64 1.49 1sjrA9 LEU 143 HB3 -0.09 0.02 -0.17 -0.04 1.64 1.37 1sjrA9 LEU 143 HG -0.09 -0.08 -0.14 -0.04 1.64 1.30 1sjrA9 LEU 143 HD13 -0.12 0.03 -0.07 -0.04 0.93 0.74 1sjrA9 LEU 143 HD23 -0.04 0.00 -0.38 -0.04 0.89 0.43 1sjrA9 PRO 144 HA 0.02 0.15 0.43 -0.51 4.44 4.53 1sjrA9 PRO 144 HB2 0.06 -0.02 0.04 -0.04 2.28 2.33 1sjrA9 PRO 144 HB3 0.02 0.08 0.11 -0.04 2.02 2.20 1sjrA9 PRO 144 HG2 0.07 -0.01 0.13 -0.04 2.03 2.18 1sjrA9 PRO 144 HG3 0.02 0.08 0.12 -0.04 2.03 2.20 1sjrA9 PRO 144 HD2 -0.07 0.12 0.25 -0.04 3.68 3.94 1sjrA9 PRO 144 HD3 -0.02 0.23 0.22 -0.04 3.65 4.04 1sjrA9 SER 145 H 0.04 0.21 0.09 -0.55 8.46 8.25 1sjrA9 SER 145 HA 0.06 0.07 0.11 -0.75 4.49 3.98 1sjrA9 SER 145 HB2 0.02 -0.12 0.25 -0.04 3.95 4.06 1sjrA9 SER 145 HB3 0.02 0.09 0.20 -0.04 3.93 4.21 1sjrA9 GLY 146 H 0.16 0.12 -0.84 -0.55 8.43 7.32 1sjrA9 GLY 146 HA2 0.15 0.05 0.27 -0.51 4.01 3.97 1sjrA9 GLY 146 HA3 -0.06 0.06 0.58 -0.51 4.01 4.08 1sjrA9 ASP 147 H -0.02 0.27 0.04 -0.55 8.40 8.13 1sjrA9 ASP 147 HA -0.01 0.09 0.16 -0.75 4.63 4.11 1sjrA9 ASP 147 HB2 -0.02 0.01 0.10 -0.04 2.71 2.76 1sjrA9 ASP 147 HB3 -0.00 0.02 0.03 -0.04 2.70 2.70