============================================================================= 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 -11.821 15.114 -10.551 -99.200 -91.000 TYR 17 0.840 -14.573 9.264 -10.155 -99.200 -91.000 HIS 25 0.900 -6.245 -7.213 0.035 -99.200 -91.000 PHE 28 1.000 1.011 -2.503 -4.926 -99.200 -91.000 PHE 31 1.000 0.349 -6.461 -10.831 -99.200 -91.000 PHE 40 1.000 0.263 7.566 6.105 -99.200 -91.000 PHE 46 1.000 -6.615 7.774 1.115 -99.200 -91.000 TYR 52 0.840 2.953 -7.533 -3.667 -99.200 -91.000 HIS 60 0.900 8.558 -9.914 -11.903 -99.200 -91.000 TYR 71 0.840 -11.371 6.098 -9.378 -99.200 -91.000 PHE 81 1.000 11.121 -2.489 -3.687 -99.200 -91.000 TYR 91 0.840 -0.738 -0.780 16.627 -99.200 -91.000 TYR 99 0.840 -5.109 -7.583 3.873 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sjrA13 MET 40 HA -0.03 -0.08 0.16 -0.75 4.52 3.82 1sjrA13 MET 40 HB2 -0.01 -0.00 0.08 -0.04 2.15 2.18 1sjrA13 MET 40 HB3 -0.01 -0.00 0.18 -0.04 2.03 2.15 1sjrA13 MET 40 HG2 -0.01 -0.01 0.03 -0.04 2.63 2.59 1sjrA13 MET 40 HG3 -0.00 0.01 0.03 -0.04 2.56 2.55 1sjrA13 MET 40 HE3 -0.00 0.00 -0.00 -0.04 2.10 2.06 1sjrA13 ALA 41 H -0.05 0.14 -0.04 -0.55 8.40 7.91 1sjrA13 ALA 41 HA -0.16 0.02 0.53 -0.75 4.34 3.98 1sjrA13 ALA 41 HB3 -0.04 0.04 -0.04 -0.04 1.41 1.33 1sjrA13 GLY 42 H -0.23 0.15 0.11 -0.55 8.43 7.91 1sjrA13 GLY 42 HA2 -0.07 0.13 0.65 -0.51 4.01 4.21 1sjrA13 GLY 42 HA3 -0.11 0.06 0.32 -0.51 4.01 3.77 1sjrA13 GLN 43 H -0.04 0.17 0.11 -0.55 8.47 8.17 1sjrA13 GLN 43 HA -0.02 0.09 0.50 -0.75 4.36 4.19 1sjrA13 GLN 43 HB2 -0.01 0.02 0.14 -0.04 2.15 2.26 1sjrA13 GLN 43 HB3 -0.01 0.01 0.21 -0.04 2.02 2.19 1sjrA13 GLN 43 HG2 0.00 0.01 0.13 -0.04 2.40 2.50 1sjrA13 GLN 43 HG3 0.01 0.01 0.12 -0.04 2.39 2.49 1sjrA13 GLN 43 HE21 0.01 -0.01 0.03 -0.04 6.97 6.96 1sjrA13 GLN 43 HE22 0.01 0.01 0.05 -0.04 7.69 7.72 1sjrA13 SER 44 H -0.05 0.56 -0.58 -0.55 8.46 7.84 1sjrA13 SER 44 HA 0.04 0.23 0.75 -0.75 4.49 4.75 1sjrA13 SER 44 HB2 -0.02 -0.09 0.04 -0.04 3.95 3.84 1sjrA13 SER 44 HB3 0.03 0.21 0.02 -0.04 3.93 4.14 1sjrA13 PRO 45 HA 0.36 0.05 0.40 -0.51 4.44 4.74 1sjrA13 PRO 45 HB2 0.26 -0.10 -0.10 -0.04 2.28 2.30 1sjrA13 PRO 45 HB3 0.19 -0.12 -0.70 -0.04 2.02 1.36 1sjrA13 PRO 45 HG2 0.12 0.26 -0.10 -0.04 2.03 2.27 1sjrA13 PRO 45 HG3 0.11 -0.05 -0.39 -0.04 2.03 1.66 1sjrA13 PRO 45 HD2 0.07 0.21 0.04 -0.04 3.68 3.96 1sjrA13 PRO 45 HD3 0.07 0.09 -0.14 -0.04 3.65 3.64 1sjrA13 VAL 46 H 0.40 0.40 0.18 -0.55 8.24 8.67 1sjrA13 VAL 46 HA 0.01 0.20 1.00 -0.75 4.13 4.59 1sjrA13 VAL 46 HB 0.12 -0.10 -0.04 -0.04 2.12 2.06 1sjrA13 VAL 46 HG13 0.01 0.03 -0.14 -0.04 0.97 0.83 1sjrA13 VAL 46 HG23 0.07 0.07 -0.67 -0.04 0.95 0.38 1sjrA13 LEU 47 H -0.20 0.25 0.16 -0.55 8.37 8.04 1sjrA13 LEU 47 HA -0.23 0.24 0.82 -0.75 4.35 4.41 1sjrA13 LEU 47 HB2 -0.56 0.00 -0.03 -0.04 1.64 1.01 1sjrA13 LEU 47 HB3 -0.30 -0.02 -0.02 -0.04 1.64 1.25 1sjrA13 LEU 47 HG -0.25 -0.11 -0.12 -0.04 1.64 1.13 1sjrA13 LEU 47 HD13 -0.07 0.02 -0.03 -0.04 0.93 0.81 1sjrA13 LEU 47 HD23 -0.71 0.03 -0.21 -0.04 0.89 -0.04 1sjrA13 ARG 48 H -0.13 0.44 0.30 -0.55 8.46 8.52 1sjrA13 ARG 48 HA -0.09 0.06 1.08 -0.75 4.34 4.64 1sjrA13 ARG 48 HB2 -0.01 -0.09 -0.06 -0.04 1.90 1.69 1sjrA13 ARG 48 HB3 -0.02 0.10 0.15 -0.04 1.80 1.98 1sjrA13 ARG 48 HG2 -0.02 0.10 -0.16 -0.04 1.67 1.55 1sjrA13 ARG 48 HG3 0.03 -0.09 -0.06 -0.04 1.67 1.51 1sjrA13 ARG 48 HD2 0.00 -0.00 -0.07 -0.04 3.22 3.11 1sjrA13 ARG 48 HD3 -0.01 0.09 -0.30 -0.04 3.22 2.95 1sjrA13 ILE 49 H -0.11 0.58 0.35 -0.55 8.25 8.52 1sjrA13 ILE 49 HA 0.00 0.21 0.59 -0.75 4.18 4.23 1sjrA13 ILE 49 HB -0.00 -0.03 0.14 -0.04 1.89 1.96 1sjrA13 ILE 49 HG12 0.23 -0.04 -0.09 -0.04 1.49 1.54 1sjrA13 ILE 49 HG13 -0.17 -0.11 0.02 -0.04 1.21 0.90 1sjrA13 ILE 49 HG23 0.11 -0.02 -0.16 -0.04 0.93 0.81 1sjrA13 ILE 49 HD13 0.05 -0.03 -0.09 -0.04 0.88 0.76 1sjrA13 ILE 50 H 0.02 0.17 0.15 -0.55 8.25 8.04 1sjrA13 ILE 50 HA -0.05 0.10 0.97 -0.75 4.18 4.45 1sjrA13 ILE 50 HB 0.00 -0.08 0.19 -0.04 1.89 1.97 1sjrA13 ILE 50 HG12 -0.04 -0.03 -0.17 -0.04 1.49 1.22 1sjrA13 ILE 50 HG13 -0.02 0.12 -0.59 -0.04 1.21 0.67 1sjrA13 ILE 50 HG23 -0.01 0.03 -0.11 -0.04 0.93 0.80 1sjrA13 ILE 50 HD13 0.00 -0.02 -0.09 -0.04 0.88 0.74 1sjrA13 VAL 51 H 0.04 0.28 0.13 -0.55 8.24 8.15 1sjrA13 VAL 51 HA 0.08 0.45 0.66 -0.75 4.13 4.57 1sjrA13 VAL 51 HB 0.26 -0.03 0.05 -0.04 2.12 2.35 1sjrA13 VAL 51 HG13 0.09 -0.02 -0.17 -0.04 0.97 0.83 1sjrA13 VAL 51 HG23 0.20 -0.01 -0.11 -0.04 0.95 0.99 1sjrA13 GLU 52 H 0.05 0.41 0.26 -0.55 8.60 8.78 1sjrA13 GLU 52 HA 0.03 0.11 0.96 -0.75 4.29 4.64 1sjrA13 GLU 52 HB2 0.02 -0.02 0.17 -0.04 2.09 2.23 1sjrA13 GLU 52 HB3 0.02 -0.03 0.07 -0.04 1.99 2.01 1sjrA13 GLU 52 HG2 0.03 0.06 -0.62 -0.04 2.34 1.77 1sjrA13 GLU 52 HG3 0.02 0.01 -0.07 -0.04 2.34 2.26 1sjrA13 ASN 53 H 0.02 0.13 0.09 -0.55 8.53 8.23 1sjrA13 ASN 53 HA 0.03 -0.01 0.39 -0.75 4.76 4.42 1sjrA13 ASN 53 HB2 -0.00 0.15 0.34 -0.04 2.88 3.33 1sjrA13 ASN 53 HB3 0.02 -0.04 0.04 -0.04 2.79 2.78 1sjrA13 ASN 53 HD21 0.00 0.93 0.29 -0.04 7.03 8.20 1sjrA13 ASN 53 HD22 0.00 -0.10 -0.04 -0.04 7.74 7.56 1sjrA13 LEU 54 H 0.01 0.15 0.08 -0.55 8.37 8.07 1sjrA13 LEU 54 HA -0.04 0.10 0.64 -0.75 4.35 4.30 1sjrA13 LEU 54 HB2 -0.10 0.04 -0.03 -0.04 1.64 1.50 1sjrA13 LEU 54 HB3 -0.05 -0.02 0.04 -0.04 1.64 1.57 1sjrA13 LEU 54 HG -0.05 -0.02 0.22 -0.04 1.64 1.75 1sjrA13 LEU 54 HD13 -0.12 0.02 -0.14 -0.04 0.93 0.64 1sjrA13 LEU 54 HD23 -0.04 0.00 0.03 -0.04 0.89 0.84 1sjrA13 PHE 55 H -0.02 0.12 0.15 -0.55 8.34 8.04 1sjrA13 PHE 55 HA -0.24 0.23 0.91 -0.75 4.62 4.77 1sjrA13 PHE 55 HB2 -0.24 -0.02 -0.08 -0.04 3.15 2.76 1sjrA13 PHE 55 HB3 -0.58 -0.01 -0.04 -0.04 3.06 2.38 1sjrA13 PHE 55 HD2 -0.40 -0.02 -0.14 -0.04 7.28 6.68 1sjrA13 PHE 55 HE2 -0.14 -0.00 -0.01 -0.04 7.38 7.19 1sjrA13 PHE 55 HZ -0.10 0.00 0.00 -0.04 7.32 7.18 1sjrA13 TYR 56 H -0.16 -0.00 0.17 -0.55 8.29 7.75 1sjrA13 TYR 56 HA -0.13 0.28 0.94 -0.75 4.56 4.89 1sjrA13 TYR 56 HB2 -1.34 -0.12 0.05 -0.04 3.06 1.61 1sjrA13 TYR 56 HB3 -0.20 0.15 -0.02 -0.04 2.98 2.86 1sjrA13 TYR 56 HD2 -0.57 -0.02 0.02 -0.04 7.15 6.54 1sjrA13 TYR 56 HE2 0.05 -0.02 -0.03 -0.04 6.85 6.81 1sjrA13 PRO 57 HA -0.03 0.03 0.44 -0.51 4.44 4.37 1sjrA13 PRO 57 HB2 0.04 0.03 -0.03 -0.04 2.28 2.28 1sjrA13 PRO 57 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 1sjrA13 PRO 57 HG2 0.10 0.03 0.11 -0.04 2.03 2.22 1sjrA13 PRO 57 HG3 0.07 0.05 0.08 -0.04 2.03 2.18 1sjrA13 PRO 57 HD2 0.28 0.08 0.22 -0.04 3.68 4.22 1sjrA13 PRO 57 HD3 0.11 0.19 0.18 -0.04 3.65 4.09 1sjrA13 VAL 58 H -0.06 0.19 0.22 -0.55 8.24 8.04 1sjrA13 VAL 58 HA 0.10 0.16 0.68 -0.75 4.13 4.32 1sjrA13 VAL 58 HB 0.14 -0.01 0.06 -0.04 2.12 2.27 1sjrA13 VAL 58 HG13 0.24 0.04 -0.08 -0.04 0.97 1.13 1sjrA13 VAL 58 HG23 -0.03 0.04 -0.10 -0.04 0.95 0.83 1sjrA13 THR 59 H 0.14 0.19 0.14 -0.55 8.28 8.19 1sjrA13 THR 59 HA 0.27 0.21 0.51 -0.75 4.39 4.62 1sjrA13 THR 59 HB 0.11 0.22 0.02 -0.04 4.32 4.63 1sjrA13 THR 59 HG23 0.09 -0.03 -0.23 -0.04 1.22 1.01 1sjrA13 LEU 60 H 0.13 0.26 0.14 -0.55 8.37 8.35 1sjrA13 LEU 60 HA 0.13 0.12 0.47 -0.75 4.35 4.32 1sjrA13 LEU 60 HB2 0.08 0.00 0.11 -0.04 1.64 1.79 1sjrA13 LEU 60 HB3 0.10 0.04 -0.10 -0.04 1.64 1.63 1sjrA13 LEU 60 HG 0.05 -0.04 -0.07 -0.04 1.64 1.54 1sjrA13 LEU 60 HD13 0.06 0.03 0.08 -0.04 0.93 1.05 1sjrA13 LEU 60 HD23 0.00 0.03 -0.33 -0.04 0.89 0.55 1sjrA13 ASP 61 H 0.11 0.16 -0.01 -0.55 8.40 8.10 1sjrA13 ASP 61 HA 0.17 0.09 0.28 -0.75 4.63 4.41 1sjrA13 ASP 61 HB2 0.09 -0.05 -0.00 -0.04 2.71 2.70 1sjrA13 ASP 61 HB3 0.09 0.09 -0.05 -0.04 2.70 2.79 1sjrA13 VAL 62 H 0.12 -0.02 -1.07 -0.55 8.24 6.72 1sjrA13 VAL 62 HA 0.06 0.15 0.53 -0.75 4.13 4.12 1sjrA13 VAL 62 HB 0.12 0.10 0.12 -0.04 2.12 2.42 1sjrA13 VAL 62 HG13 0.05 0.02 -0.15 -0.04 0.97 0.85 1sjrA13 VAL 62 HG23 0.06 -0.02 -0.05 -0.04 0.95 0.90 1sjrA13 LEU 63 H 0.15 0.28 0.13 -0.55 8.37 8.38 1sjrA13 LEU 63 HA 0.15 0.06 0.37 -0.75 4.35 4.18 1sjrA13 LEU 63 HB2 0.15 -0.01 0.05 -0.04 1.64 1.79 1sjrA13 LEU 63 HB3 0.14 0.05 0.15 -0.04 1.64 1.94 1sjrA13 LEU 63 HG 0.18 0.05 -0.13 -0.04 1.64 1.71 1sjrA13 LEU 63 HD13 0.09 -0.00 -0.27 -0.04 0.93 0.71 1sjrA13 LEU 63 HD23 0.06 -0.01 -0.06 -0.04 0.89 0.85 1sjrA13 HIS 64 H 0.24 0.70 -0.29 -0.55 8.41 8.51 1sjrA13 HIS 64 HA 0.13 0.04 0.35 -0.75 4.63 4.40 1sjrA13 HIS 64 HB2 0.24 -0.03 -0.11 -0.04 3.26 3.33 1sjrA13 HIS 64 HB3 0.11 0.02 -0.05 -0.04 3.20 3.24 1sjrA13 HIS 64 HD2 -0.01 0.02 -0.09 -0.04 6.97 6.84 1sjrA13 HIS 64 HE1 -0.63 0.02 -0.04 -0.04 7.75 7.06 1sjrA13 GLN 65 H 0.09 0.38 -0.16 -0.55 8.47 8.23 1sjrA13 GLN 65 HA -0.24 0.02 0.27 -0.75 4.36 3.65 1sjrA13 GLN 65 HB2 0.02 0.18 0.20 -0.04 2.15 2.51 1sjrA13 GLN 65 HB3 -0.03 -0.00 -0.01 -0.04 2.02 1.93 1sjrA13 GLN 65 HG2 -0.05 -0.02 0.04 -0.04 2.40 2.33 1sjrA13 GLN 65 HG3 0.06 0.01 0.08 -0.04 2.39 2.50 1sjrA13 GLN 65 HE21 0.04 0.05 -0.00 -0.04 6.97 7.02 1sjrA13 GLN 65 HE22 0.01 -0.04 -0.02 -0.04 7.69 7.60 1sjrA13 ILE 66 H 0.04 0.14 -1.10 -0.55 8.25 6.79 1sjrA13 ILE 66 HA -0.01 0.10 0.49 -0.75 4.18 4.01 1sjrA13 ILE 66 HB 0.10 0.18 0.17 -0.04 1.89 2.31 1sjrA13 ILE 66 HG12 0.01 0.06 -0.06 -0.04 1.49 1.45 1sjrA13 ILE 66 HG13 0.04 -0.09 -0.10 -0.04 1.21 1.02 1sjrA13 ILE 66 HG23 -0.19 -0.02 -0.18 -0.04 0.93 0.50 1sjrA13 ILE 66 HD13 -0.02 -0.00 -0.05 -0.04 0.88 0.77 1sjrA13 PHE 67 H 0.24 0.52 0.13 -0.55 8.34 8.67 1sjrA13 PHE 67 HA 0.27 0.03 0.47 -0.75 4.62 4.63 1sjrA13 PHE 67 HB2 -0.06 0.12 0.09 -0.04 3.15 3.26 1sjrA13 PHE 67 HB3 -0.30 -0.05 -0.03 -0.04 3.06 2.63 1sjrA13 PHE 67 HD2 -0.09 0.06 -0.02 -0.04 7.28 7.18 1sjrA13 PHE 67 HE2 -0.07 -0.02 -0.11 -0.04 7.38 7.14 1sjrA13 PHE 67 HZ -0.12 -0.04 -0.11 -0.04 7.32 7.02 1sjrA13 SER 68 H 0.02 0.51 -0.48 -0.55 8.46 7.96 1sjrA13 SER 68 HA 0.08 0.22 0.52 -0.75 4.49 4.55 1sjrA13 SER 68 HB2 -0.76 -0.09 -0.07 -0.04 3.95 2.98 1sjrA13 SER 68 HB3 -0.39 0.01 -0.11 -0.04 3.93 3.39 1sjrA13 LYS 69 H 0.09 0.20 -0.78 -0.55 8.42 7.38 1sjrA13 LYS 69 HA -0.10 0.13 0.72 -0.75 4.32 4.32 1sjrA13 LYS 69 HB2 -0.11 0.20 0.10 -0.04 1.87 2.01 1sjrA13 LYS 69 HB3 -0.33 -0.01 0.09 -0.04 1.79 1.50 1sjrA13 LYS 69 HG2 -0.18 -0.03 0.05 -0.04 1.46 1.26 1sjrA13 LYS 69 HG3 -0.19 -0.00 0.02 -0.04 1.46 1.25 1sjrA13 LYS 69 HD2 -0.83 0.02 -0.13 -0.04 1.69 0.71 1sjrA13 LYS 69 HD3 -0.38 -0.04 -0.13 -0.04 1.68 1.08 1sjrA13 LYS 69 HE2 -0.21 0.01 -0.01 -0.04 2.99 2.74 1sjrA13 LYS 69 HE3 -0.35 0.01 -0.03 -0.04 2.99 2.58 1sjrA13 PHE 70 H 0.28 0.17 0.01 -0.55 8.34 8.26 1sjrA13 PHE 70 HA -0.04 0.09 0.46 -0.75 4.62 4.38 1sjrA13 PHE 70 HB2 0.17 0.02 0.08 -0.04 3.15 3.38 1sjrA13 PHE 70 HB3 -0.01 -0.03 0.14 -0.04 3.06 3.11 1sjrA13 PHE 70 HD2 -0.04 0.02 0.03 -0.04 7.28 7.24 1sjrA13 PHE 70 HE2 -0.08 0.03 -0.04 -0.04 7.38 7.25 1sjrA13 PHE 70 HZ -0.06 0.08 -0.04 -0.04 7.32 7.25 1sjrA13 GLY 71 H 0.17 0.22 -0.68 -0.55 8.43 7.60 1sjrA13 GLY 71 HA2 -0.06 0.04 0.23 -0.51 4.01 3.71 1sjrA13 GLY 71 HA3 -0.35 -0.05 0.36 -0.51 4.01 3.46 1sjrA13 THR 72 H 0.03 0.07 0.11 -0.55 8.28 7.94 1sjrA13 THR 72 HA 0.09 0.13 0.47 -0.75 4.39 4.33 1sjrA13 THR 72 HB 0.09 -0.06 0.03 -0.04 4.32 4.34 1sjrA13 THR 72 HG23 0.05 0.02 -0.04 -0.04 1.22 1.22 1sjrA13 VAL 73 H 0.12 0.20 0.10 -0.55 8.24 8.11 1sjrA13 VAL 73 HA 0.19 0.05 0.67 -0.75 4.13 4.28 1sjrA13 VAL 73 HB 0.24 -0.01 0.05 -0.04 2.12 2.36 1sjrA13 VAL 73 HG13 0.16 -0.03 -0.17 -0.04 0.97 0.89 1sjrA13 VAL 73 HG23 0.13 0.04 -0.24 -0.04 0.95 0.83 1sjrA13 LEU 74 H 0.16 0.34 0.08 -0.55 8.37 8.41 1sjrA13 LEU 74 HA 0.16 0.11 0.29 -0.75 4.35 4.15 1sjrA13 LEU 74 HB2 0.09 0.43 0.25 -0.04 1.64 2.37 1sjrA13 LEU 74 HB3 0.07 -0.09 -0.03 -0.04 1.64 1.55 1sjrA13 LEU 74 HG 0.07 -0.03 0.00 -0.04 1.64 1.64 1sjrA13 LEU 74 HD13 0.12 -0.00 -0.12 -0.04 0.93 0.88 1sjrA13 LEU 74 HD23 0.07 0.08 -0.02 -0.04 0.89 0.98 1sjrA13 LYS 75 H 0.10 0.17 0.05 -0.55 8.42 8.19 1sjrA13 LYS 75 HA -0.08 0.05 0.87 -0.75 4.32 4.41 1sjrA13 LYS 75 HB2 -0.01 -0.02 -0.03 -0.04 1.87 1.77 1sjrA13 LYS 75 HB3 -0.06 0.01 0.08 -0.04 1.79 1.77 1sjrA13 LYS 75 HG2 -0.06 0.01 0.02 -0.04 1.46 1.39 1sjrA13 LYS 75 HG3 -0.03 0.07 0.06 -0.04 1.46 1.52 1sjrA13 LYS 75 HD2 0.02 0.05 -0.21 -0.04 1.69 1.50 1sjrA13 LYS 75 HD3 0.01 -0.01 -0.16 -0.04 1.68 1.48 1sjrA13 LYS 75 HE2 -0.04 0.04 -0.00 -0.04 2.99 2.95 1sjrA13 LYS 75 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.94 1sjrA13 ILE 76 H -0.13 0.64 0.36 -0.55 8.25 8.56 1sjrA13 ILE 76 HA -0.02 0.23 0.79 -0.75 4.18 4.42 1sjrA13 ILE 76 HB 0.00 -0.02 -0.06 -0.04 1.89 1.77 1sjrA13 ILE 76 HG12 0.05 0.10 0.21 -0.04 1.49 1.82 1sjrA13 ILE 76 HG13 0.36 -0.05 -0.55 -0.04 1.21 0.93 1sjrA13 ILE 76 HG23 0.04 0.02 -0.10 -0.04 0.93 0.84 1sjrA13 ILE 76 HD13 0.25 -0.02 -0.17 -0.04 0.88 0.89 1sjrA13 ILE 77 H -0.02 0.66 0.35 -0.55 8.25 8.69 1sjrA13 ILE 77 HA 0.00 0.13 0.97 -0.75 4.18 4.54 1sjrA13 ILE 77 HB 0.08 -0.08 -0.02 -0.04 1.89 1.83 1sjrA13 ILE 77 HG12 -0.01 0.05 -0.22 -0.04 1.49 1.27 1sjrA13 ILE 77 HG13 -0.01 -0.12 -0.63 -0.04 1.21 0.41 1sjrA13 ILE 77 HG23 0.06 0.01 0.03 -0.04 0.93 0.99 1sjrA13 ILE 77 HD13 0.01 0.04 -0.27 -0.04 0.88 0.61 1sjrA13 THR 78 H 0.04 0.77 0.45 -0.55 8.28 8.99 1sjrA13 THR 78 HA -0.21 0.32 1.04 -0.75 4.39 4.79 1sjrA13 THR 78 HB -0.50 0.01 0.17 -0.04 4.32 3.97 1sjrA13 THR 78 HG23 -0.07 -0.00 -0.13 -0.04 1.22 0.98 1sjrA13 PHE 79 H -0.66 0.47 0.40 -0.55 8.34 8.00 1sjrA13 PHE 79 HA -0.11 0.10 0.51 -0.75 4.62 4.36 1sjrA13 PHE 79 HB2 -0.05 -0.12 0.16 -0.04 3.15 3.10 1sjrA13 PHE 79 HB3 -0.07 0.18 -0.03 -0.04 3.06 3.09 1sjrA13 PHE 79 HD2 -0.07 -0.04 -0.39 -0.04 7.28 6.74 1sjrA13 PHE 79 HE2 -0.05 -0.00 -0.13 -0.04 7.38 7.16 1sjrA13 PHE 79 HZ -0.04 0.02 -0.09 -0.04 7.32 7.18 1sjrA13 THR 80 H 0.26 0.21 0.11 -0.55 8.28 8.31 1sjrA13 THR 80 HA -0.03 0.48 0.69 -0.75 4.39 4.77 1sjrA13 THR 80 HB 0.11 -0.07 0.04 -0.04 4.32 4.36 1sjrA13 THR 80 HG23 0.19 -0.00 -0.29 -0.04 1.22 1.08 1sjrA13 LYS 81 H 0.05 0.63 0.14 -0.55 8.42 8.69 1sjrA13 LYS 81 HA 0.14 0.12 0.76 -0.75 4.32 4.58 1sjrA13 LYS 81 HB2 0.30 0.00 0.07 -0.04 1.87 2.20 1sjrA13 LYS 81 HB3 0.10 0.06 0.18 -0.04 1.79 2.09 1sjrA13 LYS 81 HG2 0.08 0.02 -0.07 -0.04 1.46 1.44 1sjrA13 LYS 81 HG3 0.12 -0.01 -0.00 -0.04 1.46 1.53 1sjrA13 LYS 81 HD2 0.11 0.01 -0.01 -0.04 1.69 1.76 1sjrA13 LYS 81 HD3 0.06 0.02 -0.05 -0.04 1.68 1.67 1sjrA13 LYS 81 HE2 0.04 0.01 -0.03 -0.04 2.99 2.98 1sjrA13 LYS 81 HE3 0.05 -0.02 -0.02 -0.04 2.99 2.96 1sjrA13 ASN 82 H 0.07 0.27 0.16 -0.55 8.53 8.48 1sjrA13 ASN 82 HA 0.04 0.03 0.31 -0.75 4.76 4.38 1sjrA13 ASN 82 HB2 0.04 0.17 -0.30 -0.04 2.88 2.75 1sjrA13 ASN 82 HB3 0.03 0.03 0.23 -0.04 2.79 3.03 1sjrA13 ASN 82 HD21 0.03 0.04 -0.06 -0.04 7.03 6.99 1sjrA13 ASN 82 HD22 0.02 -0.00 -0.02 -0.04 7.74 7.70 1sjrA13 ASN 83 H 0.06 0.02 -0.40 -0.55 8.53 7.66 1sjrA13 ASN 83 HA 0.05 -0.03 0.18 -0.75 4.76 4.22 1sjrA13 ASN 83 HB2 0.03 -0.02 -0.41 -0.04 2.88 2.43 1sjrA13 ASN 83 HB3 0.03 0.11 0.43 -0.04 2.79 3.31 1sjrA13 ASN 83 HD21 0.03 0.00 0.13 -0.04 7.03 7.15 1sjrA13 ASN 83 HD22 0.01 -0.01 0.03 -0.04 7.74 7.72 1sjrA13 GLN 84 H 0.06 -0.14 -0.36 -0.55 8.47 7.48 1sjrA13 GLN 84 HA 0.05 0.20 0.84 -0.75 4.36 4.69 1sjrA13 GLN 84 HB2 0.03 -0.03 0.11 -0.04 2.15 2.22 1sjrA13 GLN 84 HB3 0.00 0.05 -0.01 -0.04 2.02 2.02 1sjrA13 GLN 84 HG2 0.03 0.12 -0.11 -0.04 2.40 2.40 1sjrA13 GLN 84 HG3 0.03 0.17 -0.32 -0.04 2.39 2.24 1sjrA13 GLN 84 HE21 0.02 0.02 -0.01 -0.04 6.97 6.96 1sjrA13 GLN 84 HE22 0.02 -0.03 -0.02 -0.04 7.69 7.61 1sjrA13 PHE 85 H 0.16 0.18 0.05 -0.55 8.34 8.18 1sjrA13 PHE 85 HA -0.13 0.23 0.67 -0.75 4.62 4.64 1sjrA13 PHE 85 HB2 -0.03 -0.04 0.09 -0.04 3.15 3.14 1sjrA13 PHE 85 HB3 -0.04 -0.02 0.07 -0.04 3.06 3.04 1sjrA13 PHE 85 HD2 -0.02 -0.05 -0.10 -0.04 7.28 7.08 1sjrA13 PHE 85 HE2 0.02 -0.04 -0.12 -0.04 7.38 7.20 1sjrA13 PHE 85 HZ 0.02 -0.04 -0.08 -0.04 7.32 7.19 1sjrA13 GLN 86 H -0.77 0.54 0.51 -0.55 8.47 8.20 1sjrA13 GLN 86 HA -0.27 0.17 1.03 -0.75 4.36 4.54 1sjrA13 GLN 86 HB2 -1.73 -0.13 0.04 -0.04 2.15 0.29 1sjrA13 GLN 86 HB3 -0.45 0.06 0.09 -0.04 2.02 1.67 1sjrA13 GLN 86 HG2 -0.23 0.12 -0.39 -0.04 2.40 1.86 1sjrA13 GLN 86 HG3 -0.49 0.01 -0.10 -0.04 2.39 1.77 1sjrA13 GLN 86 HE21 0.05 -0.05 -0.03 -0.04 6.97 6.90 1sjrA13 GLN 86 HE22 0.09 -0.00 -0.04 -0.04 7.69 7.69 1sjrA13 ALA 87 H -0.18 0.77 0.21 -0.55 8.40 8.65 1sjrA13 ALA 87 HA -0.16 0.41 1.05 -0.75 4.34 4.89 1sjrA13 ALA 87 HB3 -0.05 -0.03 -0.02 -0.04 1.41 1.26 1sjrA13 LEU 88 H -0.03 0.48 0.33 -0.55 8.37 8.61 1sjrA13 LEU 88 HA -0.11 0.16 1.13 -0.75 4.35 4.77 1sjrA13 LEU 88 HB2 -0.00 -0.06 -0.02 -0.04 1.64 1.51 1sjrA13 LEU 88 HB3 -0.02 0.08 0.16 -0.04 1.64 1.82 1sjrA13 LEU 88 HG 0.15 0.02 -0.01 -0.04 1.64 1.76 1sjrA13 LEU 88 HD13 0.12 -0.01 -0.05 -0.04 0.93 0.95 1sjrA13 LEU 88 HD23 0.01 0.01 -0.20 -0.04 0.89 0.68 1sjrA13 LEU 89 H -0.16 0.62 0.39 -0.55 8.37 8.67 1sjrA13 LEU 89 HA -0.08 0.12 0.51 -0.75 4.35 4.15 1sjrA13 LEU 89 HB2 -0.15 0.13 0.19 -0.04 1.64 1.77 1sjrA13 LEU 89 HB3 -0.20 0.06 -0.24 -0.04 1.64 1.21 1sjrA13 LEU 89 HG -0.57 -0.06 -0.05 -0.04 1.64 0.92 1sjrA13 LEU 89 HD13 -0.68 -0.01 -0.27 -0.04 0.93 -0.06 1sjrA13 LEU 89 HD23 -1.25 0.01 -0.13 -0.04 0.89 -0.52 1sjrA13 GLN 90 H -0.05 0.33 0.14 -0.55 8.47 8.35 1sjrA13 GLN 90 HA -0.02 0.20 1.13 -0.75 4.36 4.91 1sjrA13 GLN 90 HB2 0.00 -0.08 -0.03 -0.04 2.15 2.01 1sjrA13 GLN 90 HB3 0.01 -0.13 0.15 -0.04 2.02 2.01 1sjrA13 GLN 90 HG2 0.04 -0.08 0.05 -0.04 2.40 2.37 1sjrA13 GLN 90 HG3 0.07 0.38 -0.08 -0.04 2.39 2.72 1sjrA13 GLN 90 HE21 0.02 0.05 0.04 -0.04 6.97 7.04 1sjrA13 GLN 90 HE22 0.01 -0.08 0.01 -0.04 7.69 7.59 1sjrA13 TYR 91 H 0.03 0.08 0.01 -0.55 8.29 7.85 1sjrA13 TYR 91 HA 0.06 0.16 0.42 -0.75 4.56 4.45 1sjrA13 TYR 91 HB2 0.06 -0.04 0.02 -0.04 3.06 3.06 1sjrA13 TYR 91 HB3 0.08 -0.17 0.10 -0.04 2.98 2.94 1sjrA13 TYR 91 HD2 0.09 0.09 -0.18 -0.04 7.15 7.11 1sjrA13 TYR 91 HE2 0.25 0.29 -0.23 -0.04 6.85 7.11 1sjrA13 ALA 92 H 0.25 0.21 0.25 -0.55 8.40 8.56 1sjrA13 ALA 92 HA 0.10 0.20 0.71 -0.75 4.34 4.60 1sjrA13 ALA 92 HB3 0.07 0.02 0.13 -0.04 1.41 1.60 1sjrA13 ASP 93 H 0.11 0.05 -0.08 -0.55 8.40 7.93 1sjrA13 ASP 93 HA 0.05 0.27 0.53 -0.75 4.63 4.73 1sjrA13 ASP 93 HB2 -0.02 -0.06 -0.04 -0.04 2.71 2.55 1sjrA13 ASP 93 HB3 0.01 -0.14 0.07 -0.04 2.70 2.60 1sjrA13 PRO 94 HA 0.19 0.02 0.36 -0.51 4.44 4.50 1sjrA13 PRO 94 HB2 0.06 0.10 -0.05 -0.04 2.28 2.35 1sjrA13 PRO 94 HB3 0.06 0.07 -0.00 -0.04 2.02 2.11 1sjrA13 PRO 94 HG2 0.04 0.03 0.02 -0.04 2.03 2.08 1sjrA13 PRO 94 HG3 0.03 0.09 0.02 -0.04 2.03 2.13 1sjrA13 PRO 94 HD2 0.04 0.15 0.23 -0.04 3.68 4.06 1sjrA13 PRO 94 HD3 0.06 0.24 0.06 -0.04 3.65 3.96 1sjrA13 VAL 95 H 0.03 0.11 -0.45 -0.55 8.24 7.38 1sjrA13 VAL 95 HA 0.09 0.14 0.45 -0.75 4.13 4.06 1sjrA13 VAL 95 HB -0.05 -0.02 0.03 -0.04 2.12 2.04 1sjrA13 VAL 95 HG13 -0.15 0.03 -0.07 -0.04 0.97 0.74 1sjrA13 VAL 95 HG23 0.01 0.02 0.01 -0.04 0.95 0.95 1sjrA13 SER 96 H -0.07 0.21 -0.16 -0.55 8.46 7.90 1sjrA13 SER 96 HA -0.14 0.20 0.58 -0.75 4.49 4.38 1sjrA13 SER 96 HB2 -0.97 -0.06 -0.01 -0.04 3.95 2.87 1sjrA13 SER 96 HB3 -0.51 0.40 0.07 -0.04 3.93 3.85 1sjrA13 ALA 97 H 0.10 0.22 -0.19 -0.55 8.40 7.98 1sjrA13 ALA 97 HA 0.51 0.06 0.41 -0.75 4.34 4.57 1sjrA13 ALA 97 HB3 0.33 0.01 -0.01 -0.04 1.41 1.69 1sjrA13 GLN 98 H 0.23 0.41 -0.24 -0.55 8.47 8.33 1sjrA13 GLN 98 HA 0.23 0.06 0.41 -0.75 4.36 4.30 1sjrA13 GLN 98 HB2 0.27 0.04 0.17 -0.04 2.15 2.59 1sjrA13 GLN 98 HB3 0.14 0.02 -0.01 -0.04 2.02 2.13 1sjrA13 GLN 98 HG2 0.29 0.07 0.12 -0.04 2.40 2.83 1sjrA13 GLN 98 HG3 0.15 -0.03 0.01 -0.04 2.39 2.48 1sjrA13 GLN 98 HE21 0.09 -0.00 0.00 -0.04 6.97 7.02 1sjrA13 GLN 98 HE22 0.11 0.05 0.03 -0.04 7.69 7.84 1sjrA13 HIS 99 H 0.35 0.34 -0.14 -0.55 8.41 8.41 1sjrA13 HIS 99 HA 0.02 0.08 0.40 -0.75 4.63 4.38 1sjrA13 HIS 99 HB2 0.05 0.06 0.16 -0.04 3.26 3.49 1sjrA13 HIS 99 HB3 0.07 0.01 0.02 -0.04 3.20 3.26 1sjrA13 HIS 99 HD2 0.04 0.00 0.02 -0.04 6.97 6.99 1sjrA13 HIS 99 HE1 0.02 -0.04 0.02 -0.04 7.75 7.71 1sjrA13 ALA 100 H 0.09 0.43 -0.25 -0.55 8.40 8.13 1sjrA13 ALA 100 HA -0.94 0.06 0.43 -0.75 4.34 3.14 1sjrA13 ALA 100 HB3 0.06 0.01 0.11 -0.04 1.41 1.55 1sjrA13 LYS 101 H 0.05 0.59 -0.07 -0.55 8.42 8.43 1sjrA13 LYS 101 HA 0.01 -0.11 0.33 -0.75 4.32 3.79 1sjrA13 LYS 101 HB2 -0.17 -0.08 0.11 -0.04 1.87 1.69 1sjrA13 LYS 101 HB3 -0.04 0.17 0.15 -0.04 1.79 2.03 1sjrA13 LYS 101 HG2 -0.05 0.01 -0.17 -0.04 1.46 1.21 1sjrA13 LYS 101 HG3 -0.16 -0.13 -0.10 -0.04 1.46 1.03 1sjrA13 LYS 101 HD2 -0.05 -0.03 -0.02 -0.04 1.69 1.54 1sjrA13 LYS 101 HD3 0.01 0.08 -0.08 -0.04 1.68 1.65 1sjrA13 LYS 101 HE2 0.02 0.04 -0.00 -0.04 2.99 3.01 1sjrA13 LYS 101 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.91 1sjrA13 LEU 102 H -0.06 0.32 -0.61 -0.55 8.37 7.48 1sjrA13 LEU 102 HA -0.05 0.06 0.54 -0.75 4.35 4.15 1sjrA13 LEU 102 HB2 -0.06 0.11 0.05 -0.04 1.64 1.70 1sjrA13 LEU 102 HB3 -0.04 -0.05 0.06 -0.04 1.64 1.57 1sjrA13 LEU 102 HG -0.01 0.11 0.07 -0.04 1.64 1.76 1sjrA13 LEU 102 HD13 -0.05 -0.02 -0.04 -0.04 0.93 0.77 1sjrA13 LEU 102 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.80 1sjrA13 SER 103 H -0.21 0.29 -0.15 -0.55 8.46 7.84 1sjrA13 SER 103 HA -0.05 -0.00 0.45 -0.75 4.49 4.14 1sjrA13 SER 103 HB2 -1.12 0.01 0.22 -0.04 3.95 3.01 1sjrA13 SER 103 HB3 -0.09 -0.08 0.08 -0.04 3.93 3.79 1sjrA13 LEU 104 H -0.22 0.28 -0.41 -0.55 8.37 7.48 1sjrA13 LEU 104 HA -0.08 0.20 0.91 -0.75 4.35 4.62 1sjrA13 LEU 104 HB2 -0.15 -0.16 0.11 -0.04 1.64 1.39 1sjrA13 LEU 104 HB3 -0.12 0.01 -0.01 -0.04 1.64 1.47 1sjrA13 LEU 104 HG -0.55 0.14 -0.13 -0.04 1.64 1.05 1sjrA13 LEU 104 HD13 -0.81 -0.03 -0.13 -0.04 0.93 -0.09 1sjrA13 LEU 104 HD23 -0.14 0.02 -0.17 -0.04 0.89 0.56 1sjrA13 ASP 105 H -0.08 0.11 0.17 -0.55 8.40 8.05 1sjrA13 ASP 105 HA -0.01 -0.16 0.58 -0.75 4.63 4.29 1sjrA13 ASP 105 HB2 -0.01 -0.08 0.14 -0.04 2.71 2.71 1sjrA13 ASP 105 HB3 -0.03 0.29 0.23 -0.04 2.70 3.15 1sjrA13 GLY 106 H 0.00 0.33 0.40 -0.55 8.43 8.62 1sjrA13 GLY 106 HA2 0.01 -0.14 0.03 -0.51 4.01 3.40 1sjrA13 GLY 106 HA3 0.00 0.05 0.41 -0.51 4.01 3.96 1sjrA13 GLN 107 H -0.01 -0.00 -0.97 -0.55 8.47 6.94 1sjrA13 GLN 107 HA 0.00 0.04 0.44 -0.75 4.36 4.09 1sjrA13 GLN 107 HB2 -0.04 -0.07 0.02 -0.04 2.15 2.03 1sjrA13 GLN 107 HB3 -0.02 -0.04 -0.09 -0.04 2.02 1.83 1sjrA13 GLN 107 HG2 -0.01 0.08 0.09 -0.04 2.40 2.52 1sjrA13 GLN 107 HG3 -0.01 0.09 0.14 -0.04 2.39 2.57 1sjrA13 GLN 107 HE21 0.00 0.04 0.04 -0.04 6.97 7.02 1sjrA13 GLN 107 HE22 0.00 -0.05 0.01 -0.04 7.69 7.62 1sjrA13 ASN 108 H 0.02 0.16 0.13 -0.55 8.53 8.28 1sjrA13 ASN 108 HA 0.06 0.13 0.27 -0.75 4.76 4.47 1sjrA13 ASN 108 HB2 0.03 0.19 -0.12 -0.04 2.88 2.94 1sjrA13 ASN 108 HB3 0.08 -0.38 -0.25 -0.04 2.79 2.20 1sjrA13 ASN 108 HD21 0.01 0.09 0.04 -0.04 7.03 7.13 1sjrA13 ASN 108 HD22 0.01 0.03 0.01 -0.04 7.74 7.74 1sjrA13 ILE 109 H 0.14 0.12 0.09 -0.55 8.25 8.06 1sjrA13 ILE 109 HA -0.01 0.26 0.67 -0.75 4.18 4.35 1sjrA13 ILE 109 HB 0.20 -0.08 -0.03 -0.04 1.89 1.94 1sjrA13 ILE 109 HG12 0.07 0.10 -0.15 -0.04 1.49 1.47 1sjrA13 ILE 109 HG13 0.15 0.22 0.11 -0.04 1.21 1.64 1sjrA13 ILE 109 HG23 -0.05 0.00 0.01 -0.04 0.93 0.85 1sjrA13 ILE 109 HD13 0.13 -0.02 -0.08 -0.04 0.88 0.87 1sjrA13 TYR 110 H 0.23 -0.16 -0.17 -0.55 8.29 7.64 1sjrA13 TYR 110 HA 0.02 0.32 0.90 -0.75 4.56 5.04 1sjrA13 TYR 110 HB2 0.12 -0.27 0.15 -0.04 3.06 3.02 1sjrA13 TYR 110 HB3 0.15 0.08 0.02 -0.04 2.98 3.19 1sjrA13 TYR 110 HD2 -0.06 -0.07 -0.10 -0.04 7.15 6.87 1sjrA13 TYR 110 HE2 -0.20 0.02 -0.08 -0.04 6.85 6.55 1sjrA13 ASN 111 H 0.20 -0.14 0.08 -0.55 8.53 8.12 1sjrA13 ASN 111 HA 0.05 0.29 0.79 -0.75 4.76 5.14 1sjrA13 ASN 111 HB2 0.06 -0.10 0.05 -0.04 2.88 2.85 1sjrA13 ASN 111 HB3 0.03 0.07 -0.00 -0.04 2.79 2.85 1sjrA13 ASN 111 HD21 0.04 0.01 0.04 -0.04 7.03 7.07 1sjrA13 ASN 111 HD22 0.05 0.00 -0.05 -0.04 7.74 7.70 1sjrA13 ALA 112 H 0.01 0.00 0.03 -0.55 8.40 7.90 1sjrA13 ALA 112 HA -0.01 0.10 0.44 -0.75 4.34 4.13 1sjrA13 ALA 112 HB3 -0.04 0.08 0.06 -0.04 1.41 1.47 1sjrA13 CYS 113 H 0.00 0.05 -0.03 -0.55 8.50 7.97 1sjrA13 CYS 113 HA -0.09 0.16 0.52 -0.75 4.58 4.42 1sjrA13 CYS 113 HB2 -0.30 0.10 -0.29 -0.04 2.97 2.44 1sjrA13 CYS 113 HB3 -0.14 -0.15 0.10 -0.04 2.97 2.74 1sjrA13 CYS 114 H 0.03 -0.05 0.15 -0.55 8.50 8.09 1sjrA13 CYS 114 HA 0.05 0.40 0.53 -0.75 4.58 4.81 1sjrA13 CYS 114 HB2 0.26 -0.26 0.24 -0.04 2.97 3.16 1sjrA13 CYS 114 HB3 0.16 0.09 0.14 -0.04 2.97 3.32 1sjrA13 THR 115 H 0.03 1.16 0.43 -0.55 8.28 9.35 1sjrA13 THR 115 HA 0.03 0.02 0.16 -0.75 4.39 3.85 1sjrA13 THR 115 HB 0.02 -0.05 0.09 -0.04 4.32 4.34 1sjrA13 THR 115 HG23 0.01 0.01 -0.03 -0.04 1.22 1.17 1sjrA13 LEU 116 H 0.03 0.25 -0.31 -0.55 8.37 7.79 1sjrA13 LEU 116 HA 0.06 0.15 0.81 -0.75 4.35 4.61 1sjrA13 LEU 116 HB2 0.05 0.21 -0.01 -0.04 1.64 1.85 1sjrA13 LEU 116 HB3 0.03 -0.11 0.12 -0.04 1.64 1.63 1sjrA13 LEU 116 HG 0.10 -0.11 -0.19 -0.04 1.64 1.40 1sjrA13 LEU 116 HD13 0.11 -0.00 -0.12 -0.04 0.93 0.87 1sjrA13 LEU 116 HD23 0.04 -0.00 -0.09 -0.04 0.89 0.79 1sjrA13 ARG 117 H 0.03 0.62 0.08 -0.55 8.46 8.64 1sjrA13 ARG 117 HA 0.01 0.03 0.81 -0.75 4.34 4.44 1sjrA13 ARG 117 HB2 0.02 0.17 0.18 -0.04 1.90 2.22 1sjrA13 ARG 117 HB3 0.01 0.01 0.10 -0.04 1.80 1.89 1sjrA13 ARG 117 HG2 0.01 0.00 -0.01 -0.04 1.67 1.63 1sjrA13 ARG 117 HG3 0.01 0.03 0.04 -0.04 1.67 1.71 1sjrA13 ARG 117 HD2 0.01 0.03 -0.03 -0.04 3.22 3.19 1sjrA13 ARG 117 HD3 0.01 -0.07 -0.12 -0.04 3.22 3.00 1sjrA13 ILE 118 H 0.01 0.12 0.30 -0.55 8.25 8.13 1sjrA13 ILE 118 HA -0.01 0.34 0.80 -0.75 4.18 4.55 1sjrA13 ILE 118 HB 0.03 0.06 0.15 -0.04 1.89 2.08 1sjrA13 ILE 118 HG12 0.39 -0.00 -0.13 -0.04 1.49 1.70 1sjrA13 ILE 118 HG13 0.11 -0.10 -0.45 -0.04 1.21 0.73 1sjrA13 ILE 118 HG23 -0.03 -0.01 -0.11 -0.04 0.93 0.73 1sjrA13 ILE 118 HD13 0.05 0.02 0.02 -0.04 0.88 0.93 1sjrA13 ASP 119 H -0.08 0.12 0.23 -0.55 8.40 8.12 1sjrA13 ASP 119 HA -0.07 0.10 0.60 -0.75 4.63 4.50 1sjrA13 ASP 119 HB2 0.00 0.00 -0.08 -0.04 2.71 2.60 1sjrA13 ASP 119 HB3 0.03 0.04 0.06 -0.04 2.70 2.79 1sjrA13 PHE 120 H 0.08 0.15 0.17 -0.55 8.34 8.19 1sjrA13 PHE 120 HA -0.00 0.21 0.70 -0.75 4.62 4.77 1sjrA13 PHE 120 HB2 0.01 -0.03 0.22 -0.04 3.15 3.31 1sjrA13 PHE 120 HB3 0.01 0.12 0.10 -0.04 3.06 3.24 1sjrA13 PHE 120 HD2 0.02 0.08 0.11 -0.04 7.28 7.45 1sjrA13 PHE 120 HE2 0.05 -0.06 0.01 -0.04 7.38 7.34 1sjrA13 PHE 120 HZ 0.07 -0.04 -0.13 -0.04 7.32 7.18 1sjrA13 SER 121 H 0.13 0.54 0.28 -0.55 8.46 8.86 1sjrA13 SER 121 HA 0.05 0.07 0.30 -0.75 4.49 4.15 1sjrA13 SER 121 HB2 0.03 0.04 -0.05 -0.04 3.95 3.94 1sjrA13 SER 121 HB3 0.07 0.06 -0.04 -0.04 3.93 3.98 1sjrA13 LYS 122 H 0.04 0.07 0.17 -0.55 8.42 8.14 1sjrA13 LYS 122 HA 0.04 0.28 0.79 -0.75 4.32 4.67 1sjrA13 LYS 122 HB2 0.03 0.03 0.09 -0.04 1.87 1.97 1sjrA13 LYS 122 HB3 0.02 -0.02 0.06 -0.04 1.79 1.80 1sjrA13 LYS 122 HG2 0.02 0.00 -0.02 -0.04 1.46 1.42 1sjrA13 LYS 122 HG3 0.02 0.05 0.07 -0.04 1.46 1.56 1sjrA13 LYS 122 HD2 0.02 0.02 -0.00 -0.04 1.69 1.68 1sjrA13 LYS 122 HD3 0.02 -0.01 -0.00 -0.04 1.68 1.65 1sjrA13 LYS 122 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1sjrA13 LYS 122 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 1sjrA13 LEU 123 H 0.02 0.04 0.09 -0.55 8.37 7.98 1sjrA13 LEU 123 HA 0.01 0.20 0.54 -0.75 4.35 4.34 1sjrA13 LEU 123 HB2 0.01 -0.07 0.14 -0.04 1.64 1.68 1sjrA13 LEU 123 HB3 0.01 0.13 0.07 -0.04 1.64 1.80 1sjrA13 LEU 123 HG 0.00 0.00 0.00 -0.04 1.64 1.61 1sjrA13 LEU 123 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.85 1sjrA13 LEU 123 HD23 0.00 0.01 0.03 -0.04 0.89 0.89 1sjrA13 THR 124 H 0.03 0.07 -1.02 -0.55 8.28 6.81 1sjrA13 THR 124 HA 0.04 0.06 0.11 -0.75 4.39 3.84 1sjrA13 THR 124 HB 0.01 -0.03 0.12 -0.04 4.32 4.38 1sjrA13 THR 124 HG23 -0.01 0.01 -0.08 -0.04 1.22 1.10 1sjrA13 SER 125 H 0.03 -0.04 -0.77 -0.55 8.46 7.13 1sjrA13 SER 125 HA 0.02 0.02 0.25 -0.75 4.49 4.03 1sjrA13 SER 125 HB2 0.00 0.01 -0.18 -0.04 3.95 3.74 1sjrA13 SER 125 HB3 0.01 -0.00 0.13 -0.04 3.93 4.03 1sjrA13 LEU 126 H 0.00 0.18 0.04 -0.55 8.37 8.05 1sjrA13 LEU 126 HA 0.00 0.19 0.83 -0.75 4.35 4.61 1sjrA13 LEU 126 HB2 -0.01 0.02 -0.23 -0.04 1.64 1.39 1sjrA13 LEU 126 HB3 0.00 0.02 -0.06 -0.04 1.64 1.56 1sjrA13 LEU 126 HG -0.01 -0.03 -0.21 -0.04 1.64 1.36 1sjrA13 LEU 126 HD13 -0.01 0.01 -0.16 -0.04 0.93 0.73 1sjrA13 LEU 126 HD23 -0.03 -0.02 -0.32 -0.04 0.89 0.47 1sjrA13 ASN 127 H -0.01 0.15 0.02 -0.55 8.53 8.14 1sjrA13 ASN 127 HA -0.01 0.19 0.70 -0.75 4.76 4.88 1sjrA13 ASN 127 HB2 0.03 0.02 0.01 -0.04 2.88 2.90 1sjrA13 ASN 127 HB3 -0.00 0.05 -0.00 -0.04 2.79 2.80 1sjrA13 ASN 127 HD21 0.02 0.02 0.01 -0.04 7.03 7.04 1sjrA13 ASN 127 HD22 -0.08 0.00 0.02 -0.04 7.74 7.64 1sjrA13 VAL 128 H -0.04 0.37 -0.03 -0.55 8.24 7.98 1sjrA13 VAL 128 HA -0.02 0.13 0.90 -0.75 4.13 4.39 1sjrA13 VAL 128 HB -0.06 0.05 0.08 -0.04 2.12 2.15 1sjrA13 VAL 128 HG13 -0.07 -0.01 -0.12 -0.04 0.97 0.73 1sjrA13 VAL 128 HG23 -0.02 -0.03 -0.51 -0.04 0.95 0.34 1sjrA13 LYS 129 H -0.27 0.18 0.00 -0.55 8.42 7.77 1sjrA13 LYS 129 HA -0.31 0.20 0.68 -0.75 4.32 4.14 1sjrA13 LYS 129 HB2 -1.04 -0.01 0.12 -0.04 1.87 0.91 1sjrA13 LYS 129 HB3 -0.35 0.07 0.09 -0.04 1.79 1.56 1sjrA13 LYS 129 HG2 -0.33 -0.09 -0.33 -0.04 1.46 0.67 1sjrA13 LYS 129 HG3 -0.26 0.04 -0.13 -0.04 1.46 1.07 1sjrA13 LYS 129 HD2 -0.13 0.05 -0.13 -0.04 1.69 1.44 1sjrA13 LYS 129 HD3 -0.15 0.25 -0.71 -0.04 1.68 1.03 1sjrA13 LYS 129 HE2 -0.05 0.03 -0.02 -0.04 2.99 2.91 1sjrA13 LYS 129 HE3 -0.04 -0.07 -0.19 -0.04 2.99 2.66 1sjrA13 TYR 130 H -0.13 0.15 0.05 -0.55 8.29 7.81 1sjrA13 TYR 130 HA -0.03 0.21 0.53 -0.75 4.56 4.52 1sjrA13 TYR 130 HB2 -0.03 -0.05 -0.20 -0.04 3.06 2.74 1sjrA13 TYR 130 HB3 -0.03 -0.04 -0.22 -0.04 2.98 2.65 1sjrA13 TYR 130 HD2 -0.03 -0.09 -0.06 -0.04 7.15 6.94 1sjrA13 TYR 130 HE2 -0.03 0.01 -0.08 -0.04 6.85 6.71 1sjrA13 ASN 131 H 0.08 1.10 0.14 -0.55 8.53 9.30 1sjrA13 ASN 131 HA -0.01 0.02 0.85 -0.75 4.76 4.87 1sjrA13 ASN 131 HB2 -0.01 -0.02 -0.02 -0.04 2.88 2.79 1sjrA13 ASN 131 HB3 -0.01 0.09 0.06 -0.04 2.79 2.90 1sjrA13 ASN 131 HD21 -0.04 0.05 0.10 -0.04 7.03 7.10 1sjrA13 ASN 131 HD22 -0.09 0.08 0.08 -0.04 7.74 7.77 1sjrA13 ASN 132 H 0.00 0.14 -0.06 -0.55 8.53 8.07 1sjrA13 ASN 132 HA 0.01 0.23 0.77 -0.75 4.76 5.00 1sjrA13 ASN 132 HB2 0.00 -0.01 0.15 -0.04 2.88 2.98 1sjrA13 ASN 132 HB3 0.01 0.15 0.04 -0.04 2.79 2.95 1sjrA13 ASN 132 HD21 -0.01 0.32 -0.17 -0.04 7.03 7.12 1sjrA13 ASN 132 HD22 -0.02 -0.02 -0.18 -0.04 7.74 7.48 1sjrA13 ASP 133 H 0.01 -0.10 0.24 -0.55 8.40 8.00 1sjrA13 ASP 133 HA 0.02 0.24 0.86 -0.75 4.63 4.99 1sjrA13 ASP 133 HB2 0.02 -0.04 0.09 -0.04 2.71 2.74 1sjrA13 ASP 133 HB3 0.03 0.01 0.07 -0.04 2.70 2.78 1sjrA13 LYS 134 H 0.01 -0.02 0.26 -0.55 8.42 8.12 1sjrA13 LYS 134 HA 0.03 0.12 0.58 -0.75 4.32 4.30 1sjrA13 LYS 134 HB2 0.01 -0.05 0.17 -0.04 1.87 1.96 1sjrA13 LYS 134 HB3 0.04 0.24 0.25 -0.04 1.79 2.28 1sjrA13 LYS 134 HG2 0.02 -0.10 0.15 -0.04 1.46 1.49 1sjrA13 LYS 134 HG3 0.02 0.03 0.11 -0.04 1.46 1.58 1sjrA13 LYS 134 HD2 0.06 -0.01 0.08 -0.04 1.69 1.78 1sjrA13 LYS 134 HD3 0.05 0.03 0.03 -0.04 1.68 1.76 1sjrA13 LYS 134 HE2 0.03 -0.01 0.02 -0.04 2.99 2.99 1sjrA13 LYS 134 HE3 0.05 0.01 0.02 -0.04 2.99 3.03 1sjrA13 SER 135 H 0.01 -0.13 -0.02 -0.55 8.46 7.77 1sjrA13 SER 135 HA -0.01 0.17 1.08 -0.75 4.49 4.98 1sjrA13 SER 135 HB2 0.03 0.01 0.04 -0.04 3.95 4.00 1sjrA13 SER 135 HB3 0.00 0.01 0.20 -0.04 3.93 4.11 1sjrA13 ARG 136 H -0.09 0.52 0.27 -0.55 8.46 8.60 1sjrA13 ARG 136 HA -0.18 0.04 0.56 -0.75 4.34 4.00 1sjrA13 ARG 136 HB2 -0.13 0.11 -0.32 -0.04 1.90 1.53 1sjrA13 ARG 136 HB3 -0.27 -0.06 -0.03 -0.04 1.80 1.41 1sjrA13 ARG 136 HG2 -0.29 -0.06 -0.15 -0.04 1.67 1.13 1sjrA13 ARG 136 HG3 -0.99 0.02 -0.34 -0.04 1.67 0.32 1sjrA13 ARG 136 HD2 -0.13 0.08 0.08 -0.04 3.22 3.20 1sjrA13 ARG 136 HD3 -0.06 -0.04 -0.05 -0.04 3.22 3.02 1sjrA13 ASP 137 H -0.21 0.22 0.11 -0.55 8.40 7.97 1sjrA13 ASP 137 HA -0.21 0.06 1.05 -0.75 4.63 4.77 1sjrA13 ASP 137 HB2 -0.08 -0.09 0.06 -0.04 2.71 2.56 1sjrA13 ASP 137 HB3 -0.10 -0.01 0.00 -0.04 2.70 2.55 1sjrA13 TYR 138 H -0.10 0.50 0.45 -0.55 8.29 8.59 1sjrA13 TYR 138 HA -0.02 0.09 0.67 -0.75 4.56 4.55 1sjrA13 TYR 138 HB2 0.03 0.28 0.18 -0.04 3.06 3.50 1sjrA13 TYR 138 HB3 0.02 -0.10 0.18 -0.04 2.98 3.05 1sjrA13 TYR 138 HD2 -0.03 0.05 -0.29 -0.04 7.15 6.84 1sjrA13 TYR 138 HE2 -0.15 -0.04 -0.19 -0.04 6.85 6.44 1sjrA13 THR 139 H 0.01 -0.09 -0.45 -0.55 8.28 7.20 1sjrA13 THR 139 HA 0.06 0.22 0.91 -0.75 4.39 4.82 1sjrA13 THR 139 HB 0.04 0.02 -0.00 -0.04 4.32 4.33 1sjrA13 THR 139 HG23 -0.02 -0.02 -0.01 -0.04 1.22 1.13 1sjrA13 ARG 140 H -0.01 0.06 -0.07 -0.55 8.46 7.89 1sjrA13 ARG 140 HA 0.01 0.22 0.68 -0.75 4.34 4.50 1sjrA13 ARG 140 HB2 -0.02 -0.05 -0.08 -0.04 1.90 1.71 1sjrA13 ARG 140 HB3 -0.02 -0.08 -0.11 -0.04 1.80 1.55 1sjrA13 ARG 140 HG2 -0.00 -0.01 0.06 -0.04 1.67 1.68 1sjrA13 ARG 140 HG3 -0.00 0.23 -0.16 -0.04 1.67 1.69 1sjrA13 ARG 140 HD2 -0.01 0.02 -0.06 -0.04 3.22 3.13 1sjrA13 ARG 140 HD3 -0.02 -0.04 -0.08 -0.04 3.22 3.03 1sjrA13 PRO 141 HA -0.01 0.16 0.56 -0.51 4.44 4.64 1sjrA13 PRO 141 HB2 0.01 0.04 0.04 -0.04 2.28 2.33 1sjrA13 PRO 141 HB3 0.02 0.05 0.07 -0.04 2.02 2.12 1sjrA13 PRO 141 HG2 0.01 0.04 -0.00 -0.04 2.03 2.03 1sjrA13 PRO 141 HG3 0.02 0.07 0.03 -0.04 2.03 2.10 1sjrA13 PRO 141 HD2 0.01 0.08 0.19 -0.04 3.68 3.92 1sjrA13 PRO 141 HD3 0.02 0.21 0.05 -0.04 3.65 3.89 1sjrA13 ASP 142 H -0.01 0.09 -0.25 -0.55 8.40 7.69 1sjrA13 ASP 142 HA -0.00 0.19 0.60 -0.75 4.63 4.66 1sjrA13 ASP 142 HB2 -0.00 -0.01 0.06 -0.04 2.71 2.71 1sjrA13 ASP 142 HB3 -0.01 -0.00 0.06 -0.04 2.70 2.71 1sjrA13 LEU 143 H -0.01 0.16 -0.88 -0.55 8.37 7.10 1sjrA13 LEU 143 HA -0.03 0.12 0.57 -0.75 4.35 4.27 1sjrA13 LEU 143 HB2 -0.03 0.05 -0.00 -0.04 1.64 1.61 1sjrA13 LEU 143 HB3 -0.03 -0.08 -0.17 -0.04 1.64 1.31 1sjrA13 LEU 143 HG -0.06 0.00 -0.06 -0.04 1.64 1.48 1sjrA13 LEU 143 HD13 -0.12 0.01 -0.19 -0.04 0.93 0.59 1sjrA13 LEU 143 HD23 -0.04 0.01 -0.32 -0.04 0.89 0.50 1sjrA13 PRO 144 HA 0.03 0.16 0.44 -0.51 4.44 4.56 1sjrA13 PRO 144 HB2 0.10 -0.25 0.17 -0.04 2.28 2.26 1sjrA13 PRO 144 HB3 0.05 0.11 0.17 -0.04 2.02 2.31 1sjrA13 PRO 144 HG2 0.16 0.05 0.18 -0.04 2.03 2.38 1sjrA13 PRO 144 HG3 0.05 0.07 0.14 -0.04 2.03 2.25 1sjrA13 PRO 144 HD2 -0.04 0.12 0.18 -0.04 3.68 3.90 1sjrA13 PRO 144 HD3 -0.01 0.23 0.24 -0.04 3.65 4.07 1sjrA13 SER 145 H 0.04 0.14 0.16 -0.55 8.46 8.25 1sjrA13 SER 145 HA 0.05 0.31 0.63 -0.75 4.49 4.72 1sjrA13 SER 145 HB2 0.01 0.05 0.11 -0.04 3.95 4.09 1sjrA13 SER 145 HB3 0.00 -0.04 0.02 -0.04 3.93 3.88 1sjrA13 GLY 146 H 0.16 0.04 -0.44 -0.55 8.43 7.64 1sjrA13 GLY 146 HA2 -0.10 0.04 0.25 -0.51 4.01 3.69 1sjrA13 GLY 146 HA3 -0.46 0.06 0.30 -0.51 4.01 3.39 1sjrA13 ASP 147 H -0.01 -0.02 -0.14 -0.55 8.40 7.69 1sjrA13 ASP 147 HA -0.06 0.10 0.16 -0.75 4.63 4.09 1sjrA13 ASP 147 HB2 -0.06 0.24 -0.58 -0.04 2.71 2.28 1sjrA13 ASP 147 HB3 -0.03 -0.04 -0.06 -0.04 2.70 2.53