============================================================================= 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 -11.431 14.035 -10.725 -99.200 -91.000 TYR 17 0.840 -13.635 9.805 -9.418 -99.200 -91.000 HIS 25 0.900 -6.204 -7.572 0.265 -99.200 -91.000 PHE 28 1.000 0.736 -2.538 -5.336 -99.200 -91.000 PHE 31 1.000 0.240 -6.260 -10.546 -99.200 -91.000 PHE 40 1.000 0.620 6.636 5.968 -99.200 -91.000 PHE 46 1.000 -5.429 6.926 0.148 -99.200 -91.000 TYR 52 0.840 2.961 -7.551 -3.300 -99.200 -91.000 HIS 60 0.900 8.420 -9.323 -12.403 -99.200 -91.000 TYR 71 0.840 -11.820 4.045 -8.507 -99.200 -91.000 PHE 81 1.000 11.080 -2.444 -3.601 -99.200 -91.000 TYR 91 0.840 -1.772 0.338 16.602 -99.200 -91.000 TYR 99 0.840 -5.262 -7.881 4.316 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sjrA6 MET 40 HA -0.01 -0.14 0.18 -0.75 4.52 3.80 1sjrA6 MET 40 HB2 -0.00 0.02 0.00 -0.04 2.15 2.13 1sjrA6 MET 40 HB3 -0.01 -0.03 -0.21 -0.04 2.03 1.73 1sjrA6 MET 40 HG2 -0.01 -0.05 -0.05 -0.04 2.63 2.48 1sjrA6 MET 40 HG3 -0.01 -0.02 0.01 -0.04 2.56 2.50 1sjrA6 MET 40 HE3 -0.01 -0.01 -0.01 -0.04 2.10 2.04 1sjrA6 ALA 41 H -0.01 0.04 0.05 -0.55 8.40 7.93 1sjrA6 ALA 41 HA -0.00 0.07 0.35 -0.75 4.34 4.00 1sjrA6 ALA 41 HB3 -0.01 -0.02 0.09 -0.04 1.41 1.44 1sjrA6 GLY 42 H -0.02 -0.08 -0.20 -0.55 8.43 7.59 1sjrA6 GLY 42 HA2 -0.02 0.10 0.31 -0.51 4.01 3.88 1sjrA6 GLY 42 HA3 -0.03 -0.15 0.33 -0.51 4.01 3.64 1sjrA6 GLN 43 H -0.05 -0.01 0.05 -0.55 8.47 7.92 1sjrA6 GLN 43 HA -0.03 -0.11 0.33 -0.75 4.36 3.79 1sjrA6 GLN 43 HB2 -0.01 -0.03 -0.35 -0.04 2.15 1.71 1sjrA6 GLN 43 HB3 0.00 0.26 0.35 -0.04 2.02 2.58 1sjrA6 GLN 43 HG2 0.01 -0.11 0.03 -0.04 2.40 2.29 1sjrA6 GLN 43 HG3 -0.00 -0.06 0.02 -0.04 2.39 2.30 1sjrA6 GLN 43 HE21 0.02 -0.14 0.06 -0.04 6.97 6.88 1sjrA6 GLN 43 HE22 0.02 0.03 0.08 -0.04 7.69 7.77 1sjrA6 SER 44 H -0.05 0.02 -0.01 -0.55 8.46 7.88 1sjrA6 SER 44 HA 0.04 0.35 0.89 -0.75 4.49 5.02 1sjrA6 SER 44 HB2 0.02 -0.15 0.12 -0.04 3.95 3.89 1sjrA6 SER 44 HB3 0.04 0.35 0.04 -0.04 3.93 4.32 1sjrA6 PRO 45 HA 0.32 0.05 0.41 -0.51 4.44 4.71 1sjrA6 PRO 45 HB2 0.25 -0.14 -0.11 -0.04 2.28 2.24 1sjrA6 PRO 45 HB3 0.17 -0.12 -0.46 -0.04 2.02 1.57 1sjrA6 PRO 45 HG2 0.12 0.20 0.09 -0.04 2.03 2.40 1sjrA6 PRO 45 HG3 0.11 0.07 -0.37 -0.04 2.03 1.79 1sjrA6 PRO 45 HD2 0.07 0.22 0.11 -0.04 3.68 4.04 1sjrA6 PRO 45 HD3 0.07 0.17 -0.14 -0.04 3.65 3.71 1sjrA6 VAL 46 H 0.33 0.40 0.22 -0.55 8.24 8.64 1sjrA6 VAL 46 HA -0.03 0.24 1.04 -0.75 4.13 4.62 1sjrA6 VAL 46 HB 0.10 -0.10 -0.10 -0.04 2.12 1.98 1sjrA6 VAL 46 HG13 -0.01 -0.00 -0.25 -0.04 0.97 0.66 1sjrA6 VAL 46 HG23 0.05 0.02 -0.69 -0.04 0.95 0.29 1sjrA6 LEU 47 H -0.22 0.68 0.29 -0.55 8.37 8.57 1sjrA6 LEU 47 HA -0.24 0.21 0.84 -0.75 4.35 4.41 1sjrA6 LEU 47 HB2 -0.64 0.00 0.02 -0.04 1.64 0.98 1sjrA6 LEU 47 HB3 -0.41 -0.01 -0.10 -0.04 1.64 1.08 1sjrA6 LEU 47 HG -0.34 -0.00 -0.16 -0.04 1.64 1.10 1sjrA6 LEU 47 HD13 -0.37 0.08 -0.44 -0.04 0.93 0.15 1sjrA6 LEU 47 HD23 -0.33 0.03 -0.13 -0.04 0.89 0.42 1sjrA6 ARG 48 H -0.11 0.34 0.28 -0.55 8.46 8.42 1sjrA6 ARG 48 HA -0.07 0.16 1.03 -0.75 4.34 4.71 1sjrA6 ARG 48 HB2 0.01 -0.09 -0.07 -0.04 1.90 1.70 1sjrA6 ARG 48 HB3 -0.01 0.06 0.18 -0.04 1.80 1.99 1sjrA6 ARG 48 HG2 0.02 0.03 -0.11 -0.04 1.67 1.56 1sjrA6 ARG 48 HG3 -0.00 0.04 -0.25 -0.04 1.67 1.42 1sjrA6 ARG 48 HD2 0.09 -0.01 -0.12 -0.04 3.22 3.14 1sjrA6 ARG 48 HD3 0.06 -0.08 -0.09 -0.04 3.22 3.07 1sjrA6 ILE 49 H -0.07 0.72 0.29 -0.55 8.25 8.64 1sjrA6 ILE 49 HA 0.04 0.15 0.45 -0.75 4.18 4.07 1sjrA6 ILE 49 HB 0.08 -0.09 0.20 -0.04 1.89 2.04 1sjrA6 ILE 49 HG12 0.32 0.02 -0.08 -0.04 1.49 1.71 1sjrA6 ILE 49 HG13 -0.06 -0.07 -0.03 -0.04 1.21 1.02 1sjrA6 ILE 49 HG23 0.15 -0.01 -0.15 -0.04 0.93 0.88 1sjrA6 ILE 49 HD13 0.16 -0.02 -0.00 -0.04 0.88 0.97 1sjrA6 ILE 50 H 0.04 0.53 0.35 -0.55 8.25 8.62 1sjrA6 ILE 50 HA 0.05 0.18 1.11 -0.75 4.18 4.77 1sjrA6 ILE 50 HB 0.04 -0.04 0.17 -0.04 1.89 2.02 1sjrA6 ILE 50 HG12 0.03 -0.06 -0.11 -0.04 1.49 1.32 1sjrA6 ILE 50 HG13 0.01 -0.08 -0.54 -0.04 1.21 0.57 1sjrA6 ILE 50 HG23 0.05 0.02 -0.07 -0.04 0.93 0.89 1sjrA6 ILE 50 HD13 0.02 0.02 -0.01 -0.04 0.88 0.88 1sjrA6 VAL 51 H 0.18 0.47 0.22 -0.55 8.24 8.55 1sjrA6 VAL 51 HA 0.08 0.30 0.68 -0.75 4.13 4.44 1sjrA6 VAL 51 HB 0.19 -0.06 0.15 -0.04 2.12 2.36 1sjrA6 VAL 51 HG13 0.01 -0.00 -0.28 -0.04 0.97 0.65 1sjrA6 VAL 51 HG23 0.11 0.00 -0.07 -0.04 0.95 0.95 1sjrA6 GLU 52 H 0.04 0.83 0.17 -0.55 8.60 9.09 1sjrA6 GLU 52 HA 0.03 0.10 0.93 -0.75 4.29 4.60 1sjrA6 GLU 52 HB2 0.01 0.02 0.10 -0.04 2.09 2.18 1sjrA6 GLU 52 HB3 0.01 -0.03 -0.02 -0.04 1.99 1.91 1sjrA6 GLU 52 HG2 0.03 0.05 -0.40 -0.04 2.34 1.98 1sjrA6 GLU 52 HG3 0.02 -0.00 -0.10 -0.04 2.34 2.21 1sjrA6 ASN 53 H 0.02 0.17 0.11 -0.55 8.53 8.28 1sjrA6 ASN 53 HA 0.00 0.05 0.35 -0.75 4.76 4.41 1sjrA6 ASN 53 HB2 -0.05 0.10 0.52 -0.04 2.88 3.41 1sjrA6 ASN 53 HB3 -0.06 0.01 0.15 -0.04 2.79 2.85 1sjrA6 ASN 53 HD21 -0.04 0.10 -0.05 -0.04 7.03 7.00 1sjrA6 ASN 53 HD22 -0.02 -0.02 -0.13 -0.04 7.74 7.52 1sjrA6 LEU 54 H 0.03 0.07 0.04 -0.55 8.37 7.96 1sjrA6 LEU 54 HA 0.01 -0.05 0.29 -0.75 4.35 3.85 1sjrA6 LEU 54 HB2 0.04 0.01 0.14 -0.04 1.64 1.79 1sjrA6 LEU 54 HB3 0.02 0.06 -0.10 -0.04 1.64 1.57 1sjrA6 LEU 54 HG 0.02 0.00 -0.01 -0.04 1.64 1.61 1sjrA6 LEU 54 HD13 -0.12 -0.02 -0.04 -0.04 0.93 0.72 1sjrA6 LEU 54 HD23 0.06 -0.01 0.00 -0.04 0.89 0.90 1sjrA6 PHE 55 H 0.04 -0.05 0.25 -0.55 8.34 8.02 1sjrA6 PHE 55 HA -0.17 0.22 0.95 -0.75 4.62 4.87 1sjrA6 PHE 55 HB2 -0.22 0.05 0.08 -0.04 3.15 3.03 1sjrA6 PHE 55 HB3 -0.51 -0.01 0.10 -0.04 3.06 2.59 1sjrA6 PHE 55 HD2 -0.44 0.09 0.08 -0.04 7.28 6.96 1sjrA6 PHE 55 HE2 -0.13 0.01 0.03 -0.04 7.38 7.25 1sjrA6 PHE 55 HZ -0.07 -0.02 0.02 -0.04 7.32 7.21 1sjrA6 TYR 56 H -0.02 -0.03 0.21 -0.55 8.29 7.90 1sjrA6 TYR 56 HA -0.23 0.28 0.91 -0.75 4.56 4.77 1sjrA6 TYR 56 HB2 -0.25 -0.08 0.03 -0.04 3.06 2.71 1sjrA6 TYR 56 HB3 -0.44 0.07 -0.06 -0.04 2.98 2.51 1sjrA6 TYR 56 HD2 -0.23 0.04 0.06 -0.04 7.15 6.99 1sjrA6 TYR 56 HE2 -0.18 0.06 -0.00 -0.04 6.85 6.69 1sjrA6 PRO 57 HA -0.10 0.01 0.47 -0.51 4.44 4.31 1sjrA6 PRO 57 HB2 -0.05 0.05 0.05 -0.04 2.28 2.29 1sjrA6 PRO 57 HB3 -0.04 0.02 0.08 -0.04 2.02 2.03 1sjrA6 PRO 57 HG2 -0.11 0.02 0.15 -0.04 2.03 2.05 1sjrA6 PRO 57 HG3 -0.06 0.05 0.08 -0.04 2.03 2.06 1sjrA6 PRO 57 HD2 -0.09 0.11 0.20 -0.04 3.68 3.85 1sjrA6 PRO 57 HD3 -0.02 0.19 0.14 -0.04 3.65 3.91 1sjrA6 VAL 58 H -0.25 0.12 0.24 -0.55 8.24 7.80 1sjrA6 VAL 58 HA -0.02 0.18 0.74 -0.75 4.13 4.28 1sjrA6 VAL 58 HB 0.02 -0.11 0.14 -0.04 2.12 2.13 1sjrA6 VAL 58 HG13 0.09 0.05 -0.10 -0.04 0.97 0.97 1sjrA6 VAL 58 HG23 -0.60 0.01 -0.01 -0.04 0.95 0.30 1sjrA6 THR 59 H 0.08 0.11 0.12 -0.55 8.28 8.04 1sjrA6 THR 59 HA 0.16 0.27 0.67 -0.75 4.39 4.73 1sjrA6 THR 59 HB 0.08 0.01 0.18 -0.04 4.32 4.56 1sjrA6 THR 59 HG23 0.04 0.03 -0.37 -0.04 1.22 0.87 1sjrA6 LEU 60 H 0.11 0.23 0.15 -0.55 8.37 8.32 1sjrA6 LEU 60 HA 0.15 0.17 0.62 -0.75 4.35 4.53 1sjrA6 LEU 60 HB2 0.09 0.01 0.10 -0.04 1.64 1.80 1sjrA6 LEU 60 HB3 0.11 0.04 -0.09 -0.04 1.64 1.67 1sjrA6 LEU 60 HG 0.07 -0.04 -0.16 -0.04 1.64 1.47 1sjrA6 LEU 60 HD13 0.05 -0.01 0.05 -0.04 0.93 0.98 1sjrA6 LEU 60 HD23 0.02 0.01 -0.31 -0.04 0.89 0.57 1sjrA6 ASP 61 H 0.11 0.12 0.06 -0.55 8.40 8.13 1sjrA6 ASP 61 HA 0.15 0.12 0.33 -0.75 4.63 4.48 1sjrA6 ASP 61 HB2 0.08 0.00 -0.02 -0.04 2.71 2.73 1sjrA6 ASP 61 HB3 0.08 0.09 0.05 -0.04 2.70 2.89 1sjrA6 VAL 62 H 0.12 -0.04 -0.72 -0.55 8.24 7.05 1sjrA6 VAL 62 HA 0.07 0.20 0.57 -0.75 4.13 4.22 1sjrA6 VAL 62 HB 0.12 -0.03 -0.02 -0.04 2.12 2.14 1sjrA6 VAL 62 HG13 0.13 0.06 -0.07 -0.04 0.97 1.05 1sjrA6 VAL 62 HG23 0.04 0.03 -0.05 -0.04 0.95 0.93 1sjrA6 LEU 63 H 0.15 0.19 -0.09 -0.55 8.37 8.08 1sjrA6 LEU 63 HA 0.16 0.08 0.40 -0.75 4.35 4.24 1sjrA6 LEU 63 HB2 0.19 -0.00 0.08 -0.04 1.64 1.87 1sjrA6 LEU 63 HB3 0.19 0.17 0.21 -0.04 1.64 2.17 1sjrA6 LEU 63 HG 0.19 0.09 -0.09 -0.04 1.64 1.80 1sjrA6 LEU 63 HD13 0.12 -0.02 -0.25 -0.04 0.93 0.75 1sjrA6 LEU 63 HD23 0.10 0.01 -0.11 -0.04 0.89 0.85 1sjrA6 HIS 64 H 0.23 0.63 -0.27 -0.55 8.41 8.45 1sjrA6 HIS 64 HA 0.13 0.07 0.46 -0.75 4.63 4.53 1sjrA6 HIS 64 HB2 0.20 -0.03 -0.03 -0.04 3.26 3.37 1sjrA6 HIS 64 HB3 0.09 0.03 0.03 -0.04 3.20 3.30 1sjrA6 HIS 64 HD2 -0.05 0.01 -0.09 -0.04 6.97 6.80 1sjrA6 HIS 64 HE1 -0.51 0.03 -0.01 -0.04 7.75 7.22 1sjrA6 GLN 65 H 0.09 0.31 -0.18 -0.55 8.47 8.14 1sjrA6 GLN 65 HA -0.25 0.04 0.33 -0.75 4.36 3.73 1sjrA6 GLN 65 HB2 -0.02 -0.04 0.10 -0.04 2.15 2.15 1sjrA6 GLN 65 HB3 0.03 0.23 0.22 -0.04 2.02 2.46 1sjrA6 GLN 65 HG2 -0.02 0.02 -0.15 -0.04 2.40 2.20 1sjrA6 GLN 65 HG3 -0.06 0.00 -0.16 -0.04 2.39 2.14 1sjrA6 GLN 65 HE21 0.00 -0.00 -0.02 -0.04 6.97 6.91 1sjrA6 GLN 65 HE22 -0.00 -0.03 -0.02 -0.04 7.69 7.59 1sjrA6 ILE 66 H 0.03 0.24 -0.67 -0.55 8.25 7.30 1sjrA6 ILE 66 HA -0.04 0.07 0.40 -0.75 4.18 3.85 1sjrA6 ILE 66 HB 0.07 0.06 0.16 -0.04 1.89 2.13 1sjrA6 ILE 66 HG12 -0.06 0.00 0.00 -0.04 1.49 1.40 1sjrA6 ILE 66 HG13 -0.02 0.08 -0.02 -0.04 1.21 1.21 1sjrA6 ILE 66 HG23 -0.19 -0.03 -0.14 -0.04 0.93 0.54 1sjrA6 ILE 66 HD13 -0.04 -0.02 -0.07 -0.04 0.88 0.71 1sjrA6 PHE 67 H 0.22 0.39 -0.01 -0.55 8.34 8.39 1sjrA6 PHE 67 HA 0.40 0.07 0.48 -0.75 4.62 4.82 1sjrA6 PHE 67 HB2 -0.02 0.11 0.12 -0.04 3.15 3.33 1sjrA6 PHE 67 HB3 -0.04 -0.01 -0.13 -0.04 3.06 2.84 1sjrA6 PHE 67 HD2 0.13 0.05 -0.03 -0.04 7.28 7.40 1sjrA6 PHE 67 HE2 -0.06 -0.04 -0.22 -0.04 7.38 7.02 1sjrA6 PHE 67 HZ -0.09 -0.01 -0.16 -0.04 7.32 7.02 1sjrA6 SER 68 H 0.06 0.56 -0.10 -0.55 8.46 8.44 1sjrA6 SER 68 HA 0.11 0.15 0.40 -0.75 4.49 4.40 1sjrA6 SER 68 HB2 -0.67 -0.05 0.05 -0.04 3.95 3.23 1sjrA6 SER 68 HB3 -0.31 -0.02 0.03 -0.04 3.93 3.59 1sjrA6 LYS 69 H 0.01 0.21 -1.05 -0.55 8.42 7.04 1sjrA6 LYS 69 HA -0.10 0.02 0.47 -0.75 4.32 3.95 1sjrA6 LYS 69 HB2 -0.16 0.15 0.10 -0.04 1.87 1.91 1sjrA6 LYS 69 HB3 -0.41 0.05 0.08 -0.04 1.79 1.46 1sjrA6 LYS 69 HG2 -0.31 -0.04 -0.07 -0.04 1.46 1.00 1sjrA6 LYS 69 HG3 -0.16 -0.05 0.04 -0.04 1.46 1.25 1sjrA6 LYS 69 HD2 -0.16 -0.03 0.01 -0.04 1.69 1.47 1sjrA6 LYS 69 HD3 -0.30 0.06 0.02 -0.04 1.68 1.41 1sjrA6 LYS 69 HE2 -0.15 -0.04 -0.01 -0.04 2.99 2.76 1sjrA6 LYS 69 HE3 -0.28 0.01 -0.02 -0.04 2.99 2.66 1sjrA6 PHE 70 H 0.18 0.33 0.04 -0.55 8.34 8.34 1sjrA6 PHE 70 HA -0.00 0.02 0.46 -0.75 4.62 4.35 1sjrA6 PHE 70 HB2 0.32 0.07 0.12 -0.04 3.15 3.62 1sjrA6 PHE 70 HB3 0.08 -0.06 0.16 -0.04 3.06 3.20 1sjrA6 PHE 70 HD2 -0.03 -0.01 0.04 -0.04 7.28 7.23 1sjrA6 PHE 70 HE2 -0.11 -0.00 -0.05 -0.04 7.38 7.18 1sjrA6 PHE 70 HZ -0.07 0.08 -0.02 -0.04 7.32 7.26 1sjrA6 GLY 71 H 0.17 0.32 -0.91 -0.55 8.43 7.45 1sjrA6 GLY 71 HA2 -0.03 -0.01 0.24 -0.51 4.01 3.70 1sjrA6 GLY 71 HA3 -0.30 -0.03 0.43 -0.51 4.01 3.60 1sjrA6 THR 72 H 0.05 0.05 0.13 -0.55 8.28 7.95 1sjrA6 THR 72 HA 0.12 0.13 0.52 -0.75 4.39 4.40 1sjrA6 THR 72 HB 0.11 -0.07 0.06 -0.04 4.32 4.38 1sjrA6 THR 72 HG23 0.08 0.02 -0.04 -0.04 1.22 1.24 1sjrA6 VAL 73 H 0.16 0.18 0.16 -0.55 8.24 8.19 1sjrA6 VAL 73 HA 0.16 0.17 0.78 -0.75 4.13 4.49 1sjrA6 VAL 73 HB 0.34 -0.05 0.14 -0.04 2.12 2.52 1sjrA6 VAL 73 HG13 0.16 -0.01 -0.04 -0.04 0.97 1.03 1sjrA6 VAL 73 HG23 0.10 0.02 -0.09 -0.04 0.95 0.94 1sjrA6 LEU 74 H 0.16 0.36 0.17 -0.55 8.37 8.51 1sjrA6 LEU 74 HA 0.17 0.09 0.23 -0.75 4.35 4.08 1sjrA6 LEU 74 HB2 0.09 0.07 -0.03 -0.04 1.64 1.73 1sjrA6 LEU 74 HB3 0.08 -0.04 -0.10 -0.04 1.64 1.53 1sjrA6 LEU 74 HG 0.08 0.00 -0.04 -0.04 1.64 1.64 1sjrA6 LEU 74 HD13 0.13 0.01 -0.16 -0.04 0.93 0.86 1sjrA6 LEU 74 HD23 0.08 0.06 -0.14 -0.04 0.89 0.85 1sjrA6 LYS 75 H 0.09 0.26 0.09 -0.55 8.42 8.30 1sjrA6 LYS 75 HA -0.11 0.09 0.91 -0.75 4.32 4.46 1sjrA6 LYS 75 HB2 -0.00 -0.07 0.03 -0.04 1.87 1.79 1sjrA6 LYS 75 HB3 -0.05 0.02 0.20 -0.04 1.79 1.91 1sjrA6 LYS 75 HG2 -0.03 0.01 0.01 -0.04 1.46 1.40 1sjrA6 LYS 75 HG3 0.01 0.11 -0.74 -0.04 1.46 0.80 1sjrA6 LYS 75 HD2 0.03 0.02 -0.16 -0.04 1.69 1.54 1sjrA6 LYS 75 HD3 0.01 -0.04 -0.05 -0.04 1.68 1.56 1sjrA6 LYS 75 HE2 0.01 0.02 -0.01 -0.04 2.99 2.98 1sjrA6 LYS 75 HE3 -0.00 0.01 0.02 -0.04 2.99 2.98 1sjrA6 ILE 76 H -0.11 0.60 0.35 -0.55 8.25 8.54 1sjrA6 ILE 76 HA -0.01 0.04 0.67 -0.75 4.18 4.12 1sjrA6 ILE 76 HB 0.00 -0.04 -0.03 -0.04 1.89 1.78 1sjrA6 ILE 76 HG12 0.10 0.12 0.17 -0.04 1.49 1.84 1sjrA6 ILE 76 HG13 0.38 -0.01 -0.53 -0.04 1.21 1.01 1sjrA6 ILE 76 HG23 0.05 -0.02 -0.25 -0.04 0.93 0.67 1sjrA6 ILE 76 HD13 0.33 -0.01 -0.14 -0.04 0.88 1.02 1sjrA6 ILE 77 H -0.04 0.42 0.12 -0.55 8.25 8.20 1sjrA6 ILE 77 HA -0.01 0.19 1.17 -0.75 4.18 4.79 1sjrA6 ILE 77 HB 0.08 -0.06 0.14 -0.04 1.89 2.02 1sjrA6 ILE 77 HG12 0.02 0.15 -0.04 -0.04 1.49 1.58 1sjrA6 ILE 77 HG13 0.06 -0.02 -0.24 -0.04 1.21 0.97 1sjrA6 ILE 77 HG23 0.20 0.02 0.07 -0.04 0.93 1.18 1sjrA6 ILE 77 HD13 0.00 0.01 -0.29 -0.04 0.88 0.56 1sjrA6 THR 78 H -0.02 0.68 0.44 -0.55 8.28 8.83 1sjrA6 THR 78 HA -0.65 0.24 1.04 -0.75 4.39 4.27 1sjrA6 THR 78 HB -0.40 -0.03 0.01 -0.04 4.32 3.87 1sjrA6 THR 78 HG23 -0.10 0.02 -0.22 -0.04 1.22 0.88 1sjrA6 PHE 79 H -0.90 0.44 0.37 -0.55 8.34 7.70 1sjrA6 PHE 79 HA -0.11 0.08 0.51 -0.75 4.62 4.34 1sjrA6 PHE 79 HB2 -0.08 -0.12 0.11 -0.04 3.15 3.02 1sjrA6 PHE 79 HB3 -0.09 0.15 0.13 -0.04 3.06 3.20 1sjrA6 PHE 79 HD2 -0.09 0.01 -0.29 -0.04 7.28 6.87 1sjrA6 PHE 79 HE2 -0.06 -0.03 -0.11 -0.04 7.38 7.14 1sjrA6 PHE 79 HZ -0.06 -0.03 -0.13 -0.04 7.32 7.06 1sjrA6 THR 80 H 0.17 0.21 0.11 -0.55 8.28 8.23 1sjrA6 THR 80 HA 0.07 0.50 0.69 -0.75 4.39 4.90 1sjrA6 THR 80 HB 0.07 -0.16 0.09 -0.04 4.32 4.28 1sjrA6 THR 80 HG23 0.13 0.00 -0.33 -0.04 1.22 0.97 1sjrA6 LYS 81 H 0.13 0.67 0.13 -0.55 8.42 8.79 1sjrA6 LYS 81 HA 0.04 0.10 0.52 -0.75 4.32 4.23 1sjrA6 LYS 81 HB2 0.11 0.02 0.11 -0.04 1.87 2.06 1sjrA6 LYS 81 HB3 0.07 0.03 0.20 -0.04 1.79 2.05 1sjrA6 LYS 81 HG2 0.03 0.02 0.03 -0.04 1.46 1.50 1sjrA6 LYS 81 HG3 0.02 0.03 0.03 -0.04 1.46 1.50 1sjrA6 LYS 81 HD2 -0.03 -0.04 0.00 -0.04 1.69 1.59 1sjrA6 LYS 81 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.62 1sjrA6 LYS 81 HE2 0.00 0.03 -0.13 -0.04 2.99 2.85 1sjrA6 LYS 81 HE3 -0.03 -0.01 -0.00 -0.04 2.99 2.90 1sjrA6 ASN 82 H 0.04 0.63 0.11 -0.55 8.53 8.77 1sjrA6 ASN 82 HA 0.03 0.03 0.32 -0.75 4.76 4.39 1sjrA6 ASN 82 HB2 0.02 0.28 0.37 -0.04 2.88 3.52 1sjrA6 ASN 82 HB3 0.02 -0.01 0.18 -0.04 2.79 2.94 1sjrA6 ASN 82 HD21 0.01 0.07 -0.07 -0.04 7.03 7.01 1sjrA6 ASN 82 HD22 0.00 -0.02 -0.08 -0.04 7.74 7.60 1sjrA6 ASN 83 H 0.05 0.07 -0.14 -0.55 8.53 7.96 1sjrA6 ASN 83 HA 0.06 -0.00 0.22 -0.75 4.76 4.29 1sjrA6 ASN 83 HB2 0.04 -0.04 0.09 -0.04 2.88 2.93 1sjrA6 ASN 83 HB3 0.03 0.08 -0.44 -0.04 2.79 2.43 1sjrA6 ASN 83 HD21 0.03 0.59 0.27 -0.04 7.03 7.88 1sjrA6 ASN 83 HD22 0.03 -0.12 0.02 -0.04 7.74 7.63 1sjrA6 GLN 84 H 0.07 -0.12 -0.58 -0.55 8.47 7.30 1sjrA6 GLN 84 HA 0.09 0.25 0.92 -0.75 4.36 4.86 1sjrA6 GLN 84 HB2 0.07 0.11 -0.10 -0.04 2.15 2.18 1sjrA6 GLN 84 HB3 0.07 -0.00 0.02 -0.04 2.02 2.07 1sjrA6 GLN 84 HG2 0.06 0.03 -0.02 -0.04 2.40 2.42 1sjrA6 GLN 84 HG3 0.05 0.06 -0.17 -0.04 2.39 2.30 1sjrA6 GLN 84 HE21 0.04 -0.01 -0.02 -0.04 6.97 6.93 1sjrA6 GLN 84 HE22 0.03 -0.01 -0.01 -0.04 7.69 7.66 1sjrA6 PHE 85 H 0.20 0.21 0.05 -0.55 8.34 8.25 1sjrA6 PHE 85 HA -0.02 0.19 0.60 -0.75 4.62 4.63 1sjrA6 PHE 85 HB2 0.01 -0.01 0.11 -0.04 3.15 3.21 1sjrA6 PHE 85 HB3 0.00 -0.02 0.18 -0.04 3.06 3.18 1sjrA6 PHE 85 HD2 -0.01 -0.04 -0.12 -0.04 7.28 7.07 1sjrA6 PHE 85 HE2 -0.00 0.02 -0.11 -0.04 7.38 7.25 1sjrA6 PHE 85 HZ 0.00 -0.00 -0.19 -0.04 7.32 7.09 1sjrA6 GLN 86 H -0.69 0.55 0.44 -0.55 8.47 8.22 1sjrA6 GLN 86 HA -0.19 0.26 0.97 -0.75 4.36 4.65 1sjrA6 GLN 86 HB2 -0.25 -0.09 0.06 -0.04 2.15 1.83 1sjrA6 GLN 86 HB3 -0.14 0.01 -0.06 -0.04 2.02 1.79 1sjrA6 GLN 86 HG2 0.02 0.02 -0.06 -0.04 2.40 2.34 1sjrA6 GLN 86 HG3 0.01 0.02 -0.90 -0.04 2.39 1.49 1sjrA6 GLN 86 HE21 0.06 0.04 -0.08 -0.04 6.97 6.96 1sjrA6 GLN 86 HE22 0.09 -0.02 -0.05 -0.04 7.69 7.66 1sjrA6 ALA 87 H -0.23 0.82 0.34 -0.55 8.40 8.79 1sjrA6 ALA 87 HA -0.53 0.29 1.28 -0.75 4.34 4.61 1sjrA6 ALA 87 HB3 -0.13 -0.03 0.09 -0.04 1.41 1.30 1sjrA6 LEU 88 H -0.21 0.43 0.23 -0.55 8.37 8.26 1sjrA6 LEU 88 HA -0.10 0.38 1.27 -0.75 4.35 5.14 1sjrA6 LEU 88 HB2 0.04 -0.08 0.07 -0.04 1.64 1.62 1sjrA6 LEU 88 HB3 0.01 0.03 -0.01 -0.04 1.64 1.63 1sjrA6 LEU 88 HG 0.09 0.03 -0.06 -0.04 1.64 1.65 1sjrA6 LEU 88 HD13 0.26 -0.01 -0.08 -0.04 0.93 1.06 1sjrA6 LEU 88 HD23 -0.05 0.00 -0.39 -0.04 0.89 0.41 1sjrA6 LEU 89 H -0.19 0.47 0.33 -0.55 8.37 8.43 1sjrA6 LEU 89 HA -0.07 0.10 0.92 -0.75 4.35 4.55 1sjrA6 LEU 89 HB2 -0.10 0.30 0.25 -0.04 1.64 2.04 1sjrA6 LEU 89 HB3 -0.12 -0.07 0.01 -0.04 1.64 1.42 1sjrA6 LEU 89 HG -0.52 -0.11 0.01 -0.04 1.64 0.98 1sjrA6 LEU 89 HD13 -0.66 0.02 -0.39 -0.04 0.93 -0.15 1sjrA6 LEU 89 HD23 -0.51 0.01 -0.05 -0.04 0.89 0.30 1sjrA6 GLN 90 H -0.06 0.33 0.19 -0.55 8.47 8.38 1sjrA6 GLN 90 HA -0.05 0.21 1.20 -0.75 4.36 4.96 1sjrA6 GLN 90 HB2 0.01 -0.09 -0.04 -0.04 2.15 1.99 1sjrA6 GLN 90 HB3 0.01 -0.14 0.11 -0.04 2.02 1.97 1sjrA6 GLN 90 HG2 0.06 -0.09 -0.10 -0.04 2.40 2.22 1sjrA6 GLN 90 HG3 0.07 0.33 0.08 -0.04 2.39 2.83 1sjrA6 GLN 90 HE21 0.03 0.09 0.01 -0.04 6.97 7.06 1sjrA6 GLN 90 HE22 0.03 -0.08 -0.02 -0.04 7.69 7.58 1sjrA6 TYR 91 H 0.11 1.12 0.32 -0.55 8.29 9.28 1sjrA6 TYR 91 HA 0.05 0.24 0.87 -0.75 4.56 4.96 1sjrA6 TYR 91 HB2 0.03 -0.04 -0.12 -0.04 3.06 2.90 1sjrA6 TYR 91 HB3 0.06 -0.13 -0.05 -0.04 2.98 2.81 1sjrA6 TYR 91 HD2 0.03 0.10 -0.21 -0.04 7.15 7.03 1sjrA6 TYR 91 HE2 0.16 0.17 -0.43 -0.04 6.85 6.71 1sjrA6 ALA 92 H 0.26 0.23 0.20 -0.55 8.40 8.55 1sjrA6 ALA 92 HA 0.10 0.16 0.59 -0.75 4.34 4.44 1sjrA6 ALA 92 HB3 0.07 0.02 0.12 -0.04 1.41 1.59 1sjrA6 ASP 93 H 0.06 0.06 0.02 -0.55 8.40 8.00 1sjrA6 ASP 93 HA 0.05 0.34 0.73 -0.75 4.63 5.00 1sjrA6 ASP 93 HB2 0.01 0.05 0.12 -0.04 2.71 2.85 1sjrA6 ASP 93 HB3 0.01 0.13 -0.16 -0.04 2.70 2.64 1sjrA6 PRO 94 HA 0.20 0.04 0.31 -0.51 4.44 4.48 1sjrA6 PRO 94 HB2 0.06 0.06 -0.03 -0.04 2.28 2.33 1sjrA6 PRO 94 HB3 0.06 0.04 0.02 -0.04 2.02 2.11 1sjrA6 PRO 94 HG2 0.02 0.11 0.03 -0.04 2.03 2.14 1sjrA6 PRO 94 HG3 0.05 0.05 -0.13 -0.04 2.03 1.97 1sjrA6 PRO 94 HD2 0.04 0.12 0.19 -0.04 3.68 3.98 1sjrA6 PRO 94 HD3 0.05 0.32 0.14 -0.04 3.65 4.12 1sjrA6 VAL 95 H 0.03 0.14 -0.45 -0.55 8.24 7.40 1sjrA6 VAL 95 HA 0.07 0.10 0.44 -0.75 4.13 3.99 1sjrA6 VAL 95 HB -0.04 0.00 0.05 -0.04 2.12 2.09 1sjrA6 VAL 95 HG13 -0.09 0.02 -0.03 -0.04 0.97 0.84 1sjrA6 VAL 95 HG23 0.01 0.02 0.02 -0.04 0.95 0.96 1sjrA6 SER 96 H -0.07 0.22 -0.10 -0.55 8.46 7.97 1sjrA6 SER 96 HA -0.13 0.15 0.53 -0.75 4.49 4.29 1sjrA6 SER 96 HB2 -0.90 -0.02 -0.05 -0.04 3.95 2.95 1sjrA6 SER 96 HB3 -0.27 0.24 0.25 -0.04 3.93 4.10 1sjrA6 ALA 97 H 0.04 0.15 -0.54 -0.55 8.40 7.50 1sjrA6 ALA 97 HA 0.37 0.13 0.50 -0.75 4.34 4.58 1sjrA6 ALA 97 HB3 0.29 0.02 -0.09 -0.04 1.41 1.59 1sjrA6 GLN 98 H 0.18 0.50 -0.07 -0.55 8.47 8.53 1sjrA6 GLN 98 HA 0.18 0.04 0.43 -0.75 4.36 4.25 1sjrA6 GLN 98 HB2 0.24 0.08 0.24 -0.04 2.15 2.67 1sjrA6 GLN 98 HB3 0.17 -0.00 0.00 -0.04 2.02 2.15 1sjrA6 GLN 98 HG2 0.42 -0.06 0.05 -0.04 2.40 2.77 1sjrA6 GLN 98 HG3 0.19 0.02 -0.00 -0.04 2.39 2.55 1sjrA6 GLN 98 HE21 0.16 -0.01 0.03 -0.04 6.97 7.12 1sjrA6 GLN 98 HE22 0.10 0.00 0.01 -0.04 7.69 7.76 1sjrA6 HIS 99 H 0.31 0.38 -0.06 -0.55 8.41 8.49 1sjrA6 HIS 99 HA 0.00 0.06 0.40 -0.75 4.63 4.33 1sjrA6 HIS 99 HB2 0.04 0.08 0.12 -0.04 3.26 3.45 1sjrA6 HIS 99 HB3 0.05 0.03 -0.02 -0.04 3.20 3.21 1sjrA6 HIS 99 HD2 0.03 -0.03 0.09 -0.04 6.97 7.02 1sjrA6 HIS 99 HE1 0.02 -0.01 0.00 -0.04 7.75 7.72 1sjrA6 ALA 100 H 0.09 0.24 -0.41 -0.55 8.40 7.77 1sjrA6 ALA 100 HA -0.89 0.05 0.31 -0.75 4.34 3.06 1sjrA6 ALA 100 HB3 0.33 0.04 0.08 -0.04 1.41 1.82 1sjrA6 LYS 101 H 0.02 0.53 -0.30 -0.55 8.42 8.12 1sjrA6 LYS 101 HA 0.05 -0.04 0.25 -0.75 4.32 3.83 1sjrA6 LYS 101 HB2 -0.22 -0.05 0.04 -0.04 1.87 1.60 1sjrA6 LYS 101 HB3 -0.09 0.18 0.16 -0.04 1.79 2.00 1sjrA6 LYS 101 HG2 -0.05 0.03 -0.37 -0.04 1.46 1.02 1sjrA6 LYS 101 HG3 -0.10 0.00 -0.13 -0.04 1.46 1.19 1sjrA6 LYS 101 HD2 -0.14 0.01 0.02 -0.04 1.69 1.53 1sjrA6 LYS 101 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 1sjrA6 LYS 101 HE2 -0.08 0.25 0.03 -0.04 2.99 3.15 1sjrA6 LYS 101 HE3 -0.22 -0.16 0.03 -0.04 2.99 2.60 1sjrA6 LEU 102 H -0.06 0.41 -0.15 -0.55 8.37 8.02 1sjrA6 LEU 102 HA -0.05 0.04 0.48 -0.75 4.35 4.07 1sjrA6 LEU 102 HB2 -0.08 0.10 0.08 -0.04 1.64 1.70 1sjrA6 LEU 102 HB3 -0.05 -0.03 0.11 -0.04 1.64 1.62 1sjrA6 LEU 102 HG -0.04 0.09 0.13 -0.04 1.64 1.79 1sjrA6 LEU 102 HD13 -0.08 -0.02 -0.01 -0.04 0.93 0.77 1sjrA6 LEU 102 HD23 -0.02 -0.01 0.05 -0.04 0.89 0.87 1sjrA6 SER 103 H -0.20 0.41 -0.49 -0.55 8.46 7.63 1sjrA6 SER 103 HA -0.07 0.02 0.50 -0.75 4.49 4.19 1sjrA6 SER 103 HB2 -1.21 0.06 0.10 -0.04 3.95 2.86 1sjrA6 SER 103 HB3 -0.03 -0.09 0.09 -0.04 3.93 3.86 1sjrA6 LEU 104 H -0.19 0.38 -0.43 -0.55 8.37 7.59 1sjrA6 LEU 104 HA -0.11 0.13 0.70 -0.75 4.35 4.32 1sjrA6 LEU 104 HB2 -0.28 0.02 -0.04 -0.04 1.64 1.30 1sjrA6 LEU 104 HB3 -0.20 -0.10 0.13 -0.04 1.64 1.42 1sjrA6 LEU 104 HG -0.41 0.10 -0.64 -0.04 1.64 0.65 1sjrA6 LEU 104 HD13 -1.25 -0.01 -0.17 -0.04 0.93 -0.54 1sjrA6 LEU 104 HD23 -0.12 -0.02 -0.04 -0.04 0.89 0.67 1sjrA6 ASP 105 H -0.07 0.18 -0.11 -0.55 8.40 7.86 1sjrA6 ASP 105 HA -0.01 -0.02 0.76 -0.75 4.63 4.60 1sjrA6 ASP 105 HB2 -0.03 0.05 0.00 -0.04 2.71 2.69 1sjrA6 ASP 105 HB3 -0.03 0.00 0.28 -0.04 2.70 2.91 1sjrA6 GLY 106 H -0.01 0.37 0.20 -0.55 8.43 8.44 1sjrA6 GLY 106 HA2 -0.01 0.00 0.32 -0.51 4.01 3.81 1sjrA6 GLY 106 HA3 -0.01 0.19 0.95 -0.51 4.01 4.63 1sjrA6 GLN 107 H -0.02 0.20 0.09 -0.55 8.47 8.20 1sjrA6 GLN 107 HA -0.01 0.13 0.94 -0.75 4.36 4.67 1sjrA6 GLN 107 HB2 -0.03 0.01 0.04 -0.04 2.15 2.13 1sjrA6 GLN 107 HB3 -0.02 0.07 0.02 -0.04 2.02 2.05 1sjrA6 GLN 107 HG2 -0.02 -0.06 -0.57 -0.04 2.40 1.71 1sjrA6 GLN 107 HG3 -0.02 0.19 -0.11 -0.04 2.39 2.41 1sjrA6 GLN 107 HE21 -0.00 0.05 0.01 -0.04 6.97 6.99 1sjrA6 GLN 107 HE22 -0.00 -0.06 0.01 -0.04 7.69 7.60 1sjrA6 ASN 108 H -0.00 0.08 0.10 -0.55 8.53 8.16 1sjrA6 ASN 108 HA 0.02 0.16 0.40 -0.75 4.76 4.58 1sjrA6 ASN 108 HB2 0.02 -0.10 -0.24 -0.04 2.88 2.52 1sjrA6 ASN 108 HB3 0.03 0.36 -0.21 -0.04 2.79 2.92 1sjrA6 ASN 108 HD21 -0.00 0.07 -0.09 -0.04 7.03 6.97 1sjrA6 ASN 108 HD22 -0.01 0.07 0.00 -0.04 7.74 7.76 1sjrA6 ILE 109 H 0.07 0.22 -0.05 -0.55 8.25 7.94 1sjrA6 ILE 109 HA -0.09 0.22 0.76 -0.75 4.18 4.32 1sjrA6 ILE 109 HB 0.24 -0.04 -0.01 -0.04 1.89 2.05 1sjrA6 ILE 109 HG12 0.03 0.07 -0.19 -0.04 1.49 1.35 1sjrA6 ILE 109 HG13 0.10 0.07 0.03 -0.04 1.21 1.37 1sjrA6 ILE 109 HG23 -0.14 -0.01 -0.07 -0.04 0.93 0.67 1sjrA6 ILE 109 HD13 0.08 -0.01 -0.04 -0.04 0.88 0.87 1sjrA6 TYR 110 H 0.27 0.13 -0.12 -0.55 8.29 8.02 1sjrA6 TYR 110 HA 0.07 0.17 0.88 -0.75 4.56 4.93 1sjrA6 TYR 110 HB2 0.37 0.00 0.09 -0.04 3.06 3.48 1sjrA6 TYR 110 HB3 0.18 0.04 0.01 -0.04 2.98 3.16 1sjrA6 TYR 110 HD2 0.05 -0.02 -0.09 -0.04 7.15 7.05 1sjrA6 TYR 110 HE2 -0.01 -0.03 -0.10 -0.04 6.85 6.68 1sjrA6 ASN 111 H 0.07 0.18 -0.11 -0.55 8.53 8.11 1sjrA6 ASN 111 HA 0.06 -0.06 0.32 -0.75 4.76 4.32 1sjrA6 ASN 111 HB2 0.16 0.04 -0.19 -0.04 2.88 2.85 1sjrA6 ASN 111 HB3 0.09 0.00 0.07 -0.04 2.79 2.92 1sjrA6 ASN 111 HD21 0.06 0.01 -0.01 -0.04 7.03 7.05 1sjrA6 ASN 111 HD22 0.04 -0.00 -0.01 -0.04 7.74 7.73 1sjrA6 ALA 112 H 0.04 -0.01 -0.08 -0.55 8.40 7.81 1sjrA6 ALA 112 HA 0.01 -0.05 0.34 -0.75 4.34 3.89 1sjrA6 ALA 112 HB3 -0.00 0.00 -0.09 -0.04 1.41 1.28 1sjrA6 CYS 113 H -0.04 0.04 0.12 -0.55 8.50 8.08 1sjrA6 CYS 113 HA -0.11 0.03 0.39 -0.75 4.58 4.14 1sjrA6 CYS 113 HB2 -0.18 0.05 -0.33 -0.04 2.97 2.47 1sjrA6 CYS 113 HB3 -0.02 0.14 0.27 -0.04 2.97 3.32 1sjrA6 CYS 114 H -0.05 0.28 0.17 -0.55 8.50 8.36 1sjrA6 CYS 114 HA 0.02 0.03 0.24 -0.75 4.58 4.12 1sjrA6 CYS 114 HB2 0.12 -0.06 0.03 -0.04 2.97 3.02 1sjrA6 CYS 114 HB3 0.09 -0.01 0.14 -0.04 2.97 3.15 1sjrA6 THR 115 H -0.01 -0.06 -0.63 -0.55 8.28 7.03 1sjrA6 THR 115 HA 0.01 0.04 0.18 -0.75 4.39 3.86 1sjrA6 THR 115 HB -0.00 0.02 0.07 -0.04 4.32 4.37 1sjrA6 THR 115 HG23 -0.00 0.01 -0.10 -0.04 1.22 1.09 1sjrA6 LEU 116 H 0.02 0.23 0.22 -0.55 8.37 8.29 1sjrA6 LEU 116 HA 0.06 0.22 0.90 -0.75 4.35 4.78 1sjrA6 LEU 116 HB2 0.08 -0.12 -0.04 -0.04 1.64 1.51 1sjrA6 LEU 116 HB3 0.06 0.04 0.01 -0.04 1.64 1.71 1sjrA6 LEU 116 HG 0.02 0.08 0.29 -0.04 1.64 1.98 1sjrA6 LEU 116 HD13 0.03 -0.06 0.01 -0.04 0.93 0.87 1sjrA6 LEU 116 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.80 1sjrA6 ARG 117 H 0.05 0.33 0.24 -0.55 8.46 8.53 1sjrA6 ARG 117 HA 0.02 0.16 1.04 -0.75 4.34 4.81 1sjrA6 ARG 117 HB2 0.03 -0.03 0.25 -0.04 1.90 2.11 1sjrA6 ARG 117 HB3 0.02 0.02 0.04 -0.04 1.80 1.83 1sjrA6 ARG 117 HG2 0.02 -0.01 -0.54 -0.04 1.67 1.09 1sjrA6 ARG 117 HG3 0.02 -0.00 -0.09 -0.04 1.67 1.56 1sjrA6 ARG 117 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 1sjrA6 ARG 117 HD3 0.01 0.04 -0.05 -0.04 3.22 3.18 1sjrA6 ILE 118 H 0.03 0.22 0.12 -0.55 8.25 8.07 1sjrA6 ILE 118 HA 0.00 0.25 0.54 -0.75 4.18 4.22 1sjrA6 ILE 118 HB 0.04 0.07 0.02 -0.04 1.89 1.99 1sjrA6 ILE 118 HG12 0.40 -0.04 -0.14 -0.04 1.49 1.67 1sjrA6 ILE 118 HG13 0.13 -0.13 -0.27 -0.04 1.21 0.90 1sjrA6 ILE 118 HG23 -0.08 -0.06 -0.15 -0.04 0.93 0.60 1sjrA6 ILE 118 HD13 0.11 0.07 -0.14 -0.04 0.88 0.88 1sjrA6 ASP 119 H -0.06 0.08 0.25 -0.55 8.40 8.13 1sjrA6 ASP 119 HA -0.07 0.13 0.70 -0.75 4.63 4.64 1sjrA6 ASP 119 HB2 0.01 0.01 -0.03 -0.04 2.71 2.66 1sjrA6 ASP 119 HB3 0.04 0.03 0.03 -0.04 2.70 2.76 1sjrA6 PHE 120 H 0.07 0.13 0.16 -0.55 8.34 8.15 1sjrA6 PHE 120 HA -0.01 0.34 0.65 -0.75 4.62 4.85 1sjrA6 PHE 120 HB2 0.01 -0.05 0.21 -0.04 3.15 3.27 1sjrA6 PHE 120 HB3 0.01 0.12 0.07 -0.04 3.06 3.22 1sjrA6 PHE 120 HD2 0.01 0.05 0.15 -0.04 7.28 7.46 1sjrA6 PHE 120 HE2 0.04 -0.07 0.01 -0.04 7.38 7.32 1sjrA6 PHE 120 HZ 0.05 -0.03 -0.10 -0.04 7.32 7.20 1sjrA6 SER 121 H 0.14 0.33 0.11 -0.55 8.46 8.50 1sjrA6 SER 121 HA 0.06 0.07 0.28 -0.75 4.49 4.15 1sjrA6 SER 121 HB2 0.04 0.07 -0.13 -0.04 3.95 3.89 1sjrA6 SER 121 HB3 0.07 0.03 -0.10 -0.04 3.93 3.89 1sjrA6 LYS 122 H 0.04 0.08 0.15 -0.55 8.42 8.14 1sjrA6 LYS 122 HA 0.03 0.27 0.77 -0.75 4.32 4.64 1sjrA6 LYS 122 HB2 0.03 0.06 0.05 -0.04 1.87 1.98 1sjrA6 LYS 122 HB3 0.02 -0.04 0.09 -0.04 1.79 1.82 1sjrA6 LYS 122 HG2 0.01 -0.01 -0.07 -0.04 1.46 1.35 1sjrA6 LYS 122 HG3 0.01 0.02 0.03 -0.04 1.46 1.48 1sjrA6 LYS 122 HD2 0.02 0.03 0.01 -0.04 1.69 1.72 1sjrA6 LYS 122 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.64 1sjrA6 LYS 122 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 1sjrA6 LYS 122 HE3 0.01 0.01 0.03 -0.04 2.99 3.01 1sjrA6 LEU 123 H 0.03 0.01 0.04 -0.55 8.37 7.90 1sjrA6 LEU 123 HA 0.01 0.20 0.53 -0.75 4.35 4.33 1sjrA6 LEU 123 HB2 0.02 0.11 0.11 -0.04 1.64 1.84 1sjrA6 LEU 123 HB3 0.01 0.06 0.14 -0.04 1.64 1.81 1sjrA6 LEU 123 HG 0.00 0.05 0.00 -0.04 1.64 1.66 1sjrA6 LEU 123 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.81 1sjrA6 LEU 123 HD23 -0.00 0.02 0.03 -0.04 0.89 0.89 1sjrA6 THR 124 H 0.03 0.03 -1.00 -0.55 8.28 6.79 1sjrA6 THR 124 HA 0.04 0.04 0.09 -0.75 4.39 3.80 1sjrA6 THR 124 HB 0.01 0.04 0.09 -0.04 4.32 4.43 1sjrA6 THR 124 HG23 -0.01 0.01 -0.09 -0.04 1.22 1.09 1sjrA6 SER 125 H 0.03 -0.09 -0.85 -0.55 8.46 7.00 1sjrA6 SER 125 HA 0.03 -0.01 0.15 -0.75 4.49 3.90 1sjrA6 SER 125 HB2 0.02 -0.04 -0.07 -0.04 3.95 3.82 1sjrA6 SER 125 HB3 0.02 0.33 0.20 -0.04 3.93 4.45 1sjrA6 LEU 126 H 0.02 0.19 -0.02 -0.55 8.37 8.01 1sjrA6 LEU 126 HA 0.03 0.12 0.79 -0.75 4.35 4.54 1sjrA6 LEU 126 HB2 0.03 -0.01 -0.11 -0.04 1.64 1.51 1sjrA6 LEU 126 HB3 0.06 0.02 -0.04 -0.04 1.64 1.64 1sjrA6 LEU 126 HG 0.01 0.18 -0.33 -0.04 1.64 1.47 1sjrA6 LEU 126 HD13 0.03 0.02 -0.47 -0.04 0.93 0.46 1sjrA6 LEU 126 HD23 -0.00 -0.04 -0.32 -0.04 0.89 0.48 1sjrA6 ASN 127 H 0.03 0.14 0.05 -0.55 8.53 8.21 1sjrA6 ASN 127 HA 0.03 0.09 0.31 -0.75 4.76 4.44 1sjrA6 ASN 127 HB2 0.06 0.02 0.02 -0.04 2.88 2.95 1sjrA6 ASN 127 HB3 0.02 0.04 0.08 -0.04 2.79 2.89 1sjrA6 ASN 127 HD21 -0.01 0.02 0.10 -0.04 7.03 7.09 1sjrA6 ASN 127 HD22 -0.06 0.01 0.04 -0.04 7.74 7.68 1sjrA6 VAL 128 H 0.03 0.35 0.29 -0.55 8.24 8.36 1sjrA6 VAL 128 HA 0.08 0.08 0.87 -0.75 4.13 4.41 1sjrA6 VAL 128 HB -0.00 0.05 0.17 -0.04 2.12 2.30 1sjrA6 VAL 128 HG13 -0.03 -0.02 -0.18 -0.04 0.97 0.70 1sjrA6 VAL 128 HG23 0.01 -0.01 -0.22 -0.04 0.95 0.68 1sjrA6 LYS 129 H 0.23 0.18 0.03 -0.55 8.42 8.31 1sjrA6 LYS 129 HA -0.14 0.22 0.69 -0.75 4.32 4.34 1sjrA6 LYS 129 HB2 -0.69 -0.01 0.09 -0.04 1.87 1.22 1sjrA6 LYS 129 HB3 -0.21 0.07 0.08 -0.04 1.79 1.69 1sjrA6 LYS 129 HG2 0.13 -0.05 -0.41 -0.04 1.46 1.09 1sjrA6 LYS 129 HG3 0.02 0.02 -0.15 -0.04 1.46 1.31 1sjrA6 LYS 129 HD2 -0.03 0.04 -0.16 -0.04 1.69 1.50 1sjrA6 LYS 129 HD3 -0.02 0.35 -0.71 -0.04 1.68 1.25 1sjrA6 LYS 129 HE2 0.02 0.02 -0.10 -0.04 2.99 2.88 1sjrA6 LYS 129 HE3 0.06 -0.14 -0.32 -0.04 2.99 2.55 1sjrA6 TYR 130 H 0.12 0.11 0.03 -0.55 8.29 8.00 1sjrA6 TYR 130 HA -0.02 0.31 0.69 -0.75 4.56 4.79 1sjrA6 TYR 130 HB2 -0.02 -0.09 -0.01 -0.04 3.06 2.91 1sjrA6 TYR 130 HB3 -0.01 -0.03 -0.06 -0.04 2.98 2.84 1sjrA6 TYR 130 HD2 -0.01 -0.15 -0.10 -0.04 7.15 6.85 1sjrA6 TYR 130 HE2 -0.01 0.01 -0.07 -0.04 6.85 6.73 1sjrA6 ASN 131 H 0.05 1.09 0.20 -0.55 8.53 9.32 1sjrA6 ASN 131 HA -0.00 0.13 0.91 -0.75 4.76 5.05 1sjrA6 ASN 131 HB2 -0.01 0.21 0.06 -0.04 2.88 3.09 1sjrA6 ASN 131 HB3 -0.02 0.01 0.08 -0.04 2.79 2.82 1sjrA6 ASN 131 HD21 -0.03 0.08 0.02 -0.04 7.03 7.05 1sjrA6 ASN 131 HD22 -0.06 0.15 0.09 -0.04 7.74 7.88 1sjrA6 ASN 132 H 0.02 0.09 0.05 -0.55 8.53 8.14 1sjrA6 ASN 132 HA 0.02 0.26 0.88 -0.75 4.76 5.17 1sjrA6 ASN 132 HB2 0.02 0.02 -0.00 -0.04 2.88 2.87 1sjrA6 ASN 132 HB3 0.03 0.20 -0.05 -0.04 2.79 2.94 1sjrA6 ASN 132 HD21 -0.00 0.08 0.03 -0.04 7.03 7.09 1sjrA6 ASN 132 HD22 0.01 0.07 0.06 -0.04 7.74 7.83 1sjrA6 ASP 133 H 0.01 -0.15 0.24 -0.55 8.40 7.97 1sjrA6 ASP 133 HA 0.02 0.14 0.50 -0.75 4.63 4.53 1sjrA6 ASP 133 HB2 0.03 -0.02 0.08 -0.04 2.71 2.76 1sjrA6 ASP 133 HB3 0.02 0.23 -0.13 -0.04 2.70 2.78 1sjrA6 LYS 134 H 0.01 0.01 0.22 -0.55 8.42 8.11 1sjrA6 LYS 134 HA 0.01 0.13 0.54 -0.75 4.32 4.24 1sjrA6 LYS 134 HB2 -0.02 -0.08 0.17 -0.04 1.87 1.90 1sjrA6 LYS 134 HB3 0.00 0.10 0.14 -0.04 1.79 2.00 1sjrA6 LYS 134 HG2 0.01 0.06 0.12 -0.04 1.46 1.61 1sjrA6 LYS 134 HG3 0.01 -0.02 0.04 -0.04 1.46 1.45 1sjrA6 LYS 134 HD2 -0.01 -0.05 0.05 -0.04 1.69 1.64 1sjrA6 LYS 134 HD3 -0.04 0.02 0.05 -0.04 1.68 1.67 1sjrA6 LYS 134 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 1sjrA6 LYS 134 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 1sjrA6 SER 135 H 0.01 -0.13 -0.11 -0.55 8.46 7.69 1sjrA6 SER 135 HA -0.01 0.26 0.96 -0.75 4.49 4.95 1sjrA6 SER 135 HB2 0.03 0.16 0.07 -0.04 3.95 4.17 1sjrA6 SER 135 HB3 0.03 0.03 0.18 -0.04 3.93 4.12 1sjrA6 ARG 136 H -0.09 0.58 0.32 -0.55 8.46 8.72 1sjrA6 ARG 136 HA -0.21 0.09 0.76 -0.75 4.34 4.23 1sjrA6 ARG 136 HB2 -0.15 0.00 -0.29 -0.04 1.90 1.43 1sjrA6 ARG 136 HB3 -0.46 -0.05 0.02 -0.04 1.80 1.26 1sjrA6 ARG 136 HG2 -0.16 -0.04 -0.12 -0.04 1.67 1.32 1sjrA6 ARG 136 HG3 -1.30 0.02 -0.22 -0.04 1.67 0.14 1sjrA6 ARG 136 HD2 -0.20 -0.04 0.07 -0.04 3.22 3.01 1sjrA6 ARG 136 HD3 -0.09 0.05 0.01 -0.04 3.22 3.15 1sjrA6 ASP 137 H -0.24 0.23 0.05 -0.55 8.40 7.90 1sjrA6 ASP 137 HA -0.18 0.14 1.09 -0.75 4.63 4.92 1sjrA6 ASP 137 HB2 -0.08 -0.04 -0.06 -0.04 2.71 2.50 1sjrA6 ASP 137 HB3 -0.08 0.13 0.18 -0.04 2.70 2.89 1sjrA6 TYR 138 H -0.18 0.49 0.30 -0.55 8.29 8.35 1sjrA6 TYR 138 HA -0.01 0.06 0.61 -0.75 4.56 4.47 1sjrA6 TYR 138 HB2 0.04 0.32 0.16 -0.04 3.06 3.54 1sjrA6 TYR 138 HB3 0.03 -0.09 0.18 -0.04 2.98 3.06 1sjrA6 TYR 138 HD2 -0.01 0.14 -0.21 -0.04 7.15 7.03 1sjrA6 TYR 138 HE2 -0.12 -0.03 -0.16 -0.04 6.85 6.50 1sjrA6 THR 139 H 0.02 -0.02 -0.58 -0.55 8.28 7.15 1sjrA6 THR 139 HA 0.07 0.19 0.78 -0.75 4.39 4.67 1sjrA6 THR 139 HB 0.08 0.01 -0.06 -0.04 4.32 4.31 1sjrA6 THR 139 HG23 0.03 0.02 -0.15 -0.04 1.22 1.08 1sjrA6 ARG 140 H 0.01 0.20 -0.23 -0.55 8.46 7.89 1sjrA6 ARG 140 HA 0.00 0.10 0.42 -0.75 4.34 4.11 1sjrA6 ARG 140 HB2 -0.01 -0.07 -0.22 -0.04 1.90 1.56 1sjrA6 ARG 140 HB3 -0.02 -0.07 0.01 -0.04 1.80 1.68 1sjrA6 ARG 140 HG2 0.00 0.01 0.29 -0.04 1.67 1.93 1sjrA6 ARG 140 HG3 0.00 0.10 0.03 -0.04 1.67 1.76 1sjrA6 ARG 140 HD2 -0.01 -0.00 0.00 -0.04 3.22 3.17 1sjrA6 ARG 140 HD3 -0.02 -0.05 -0.02 -0.04 3.22 3.09 1sjrA6 PRO 141 HA -0.01 0.17 0.61 -0.51 4.44 4.69 1sjrA6 PRO 141 HB2 0.00 0.04 0.14 -0.04 2.28 2.42 1sjrA6 PRO 141 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 1sjrA6 PRO 141 HG2 0.00 0.05 -0.05 -0.04 2.03 1.99 1sjrA6 PRO 141 HG3 0.01 0.05 0.02 -0.04 2.03 2.07 1sjrA6 PRO 141 HD2 0.00 0.11 0.12 -0.04 3.68 3.87 1sjrA6 PRO 141 HD3 0.01 0.14 0.05 -0.04 3.65 3.81 1sjrA6 ASP 142 H -0.02 0.06 -0.47 -0.55 8.40 7.43 1sjrA6 ASP 142 HA -0.02 0.17 0.59 -0.75 4.63 4.62 1sjrA6 ASP 142 HB2 -0.01 -0.04 0.05 -0.04 2.71 2.67 1sjrA6 ASP 142 HB3 -0.03 0.02 0.09 -0.04 2.70 2.75 1sjrA6 LEU 143 H -0.03 0.15 -0.83 -0.55 8.37 7.11 1sjrA6 LEU 143 HA -0.09 0.21 0.85 -0.75 4.35 4.57 1sjrA6 LEU 143 HB2 -0.05 -0.02 -0.14 -0.04 1.64 1.38 1sjrA6 LEU 143 HB3 -0.12 0.03 -0.37 -0.04 1.64 1.14 1sjrA6 LEU 143 HG -0.07 -0.05 -0.19 -0.04 1.64 1.29 1sjrA6 LEU 143 HD13 -0.11 0.04 -0.06 -0.04 0.93 0.76 1sjrA6 LEU 143 HD23 -0.04 -0.01 -0.33 -0.04 0.89 0.47 1sjrA6 PRO 144 HA -0.02 0.12 0.41 -0.51 4.44 4.45 1sjrA6 PRO 144 HB2 0.01 -0.10 0.13 -0.04 2.28 2.27 1sjrA6 PRO 144 HB3 -0.04 0.08 0.15 -0.04 2.02 2.17 1sjrA6 PRO 144 HG2 -0.24 0.01 0.18 -0.04 2.03 1.93 1sjrA6 PRO 144 HG3 -0.17 0.04 0.14 -0.04 2.03 2.01 1sjrA6 PRO 144 HD2 -0.23 0.26 0.22 -0.04 3.68 3.89 1sjrA6 PRO 144 HD3 -0.12 0.17 0.22 -0.04 3.65 3.87 1sjrA6 SER 145 H 0.02 0.20 0.08 -0.55 8.46 8.22 1sjrA6 SER 145 HA 0.05 0.08 0.71 -0.75 4.49 4.58 1sjrA6 SER 145 HB2 0.02 -0.05 0.13 -0.04 3.95 4.01 1sjrA6 SER 145 HB3 0.02 0.03 0.29 -0.04 3.93 4.23 1sjrA6 GLY 146 H 0.11 0.13 -0.14 -0.55 8.43 7.98 1sjrA6 GLY 146 HA2 0.10 0.04 0.27 -0.51 4.01 3.91 1sjrA6 GLY 146 HA3 0.05 0.09 0.77 -0.51 4.01 4.41 1sjrA6 ASP 147 H 0.03 0.14 0.09 -0.55 8.40 8.10 1sjrA6 ASP 147 HA 0.02 0.25 0.69 -0.75 4.63 4.83 1sjrA6 ASP 147 HB2 0.02 -0.05 -0.08 -0.04 2.71 2.57 1sjrA6 ASP 147 HB3 0.01 0.02 0.06 -0.04 2.70 2.76