============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 8 1.000 0.097 -6.179 -4.229 -99.200 -91.000 TYR 9 0.840 -3.689 -9.302 2.039 -99.200 -91.000 TYR 16 0.840 -15.355 -6.873 -1.835 -99.200 -91.000 PHE 53 1.000 -3.406 6.847 -0.568 -99.200 -91.000 TYR 56 0.840 -11.064 3.469 -8.104 -99.200 -91.000 TYR 66 0.840 3.484 7.881 3.107 -99.200 -91.000 PHE 74 1.000 -0.646 8.807 -3.922 -99.200 -91.000 HIS 91 0.900 -7.115 3.855 7.845 -99.200 -91.000 HIS 101 0.900 7.617 4.737 -7.871 -99.200 -91.000 TYR 105 0.840 14.625 -1.701 0.098 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sr3A1 LEU 30 HA -0.01 -0.08 0.20 -0.75 4.35 3.71 1sr3A1 LEU 30 HB2 -0.01 -0.05 0.05 -0.04 1.64 1.59 1sr3A1 LEU 30 HB3 -0.02 -0.01 -0.06 -0.04 1.64 1.51 1sr3A1 LEU 30 HG -0.02 0.12 0.07 -0.04 1.64 1.77 1sr3A1 LEU 30 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.91 1sr3A1 LEU 30 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79 1sr3A1 ARG 31 H -0.01 0.12 0.14 -0.55 8.46 8.16 1sr3A1 ARG 31 HA -0.02 0.23 0.75 -0.75 4.34 4.55 1sr3A1 ARG 31 HB2 -0.01 -0.05 0.02 -0.04 1.90 1.81 1sr3A1 ARG 31 HB3 -0.02 -0.05 0.09 -0.04 1.80 1.79 1sr3A1 ARG 31 HG2 -0.01 -0.04 0.00 -0.04 1.67 1.59 1sr3A1 ARG 31 HG3 -0.01 0.17 -0.03 -0.04 1.67 1.77 1sr3A1 ARG 31 HD2 -0.01 0.00 -0.24 -0.04 3.22 2.94 1sr3A1 ARG 31 HD3 -0.01 -0.05 -0.06 -0.04 3.22 3.07 1sr3A1 SER 32 H -0.02 0.25 0.14 -0.55 8.46 8.28 1sr3A1 SER 32 HA -0.03 -0.03 0.30 -0.75 4.49 3.98 1sr3A1 SER 32 HB2 -0.04 0.14 0.31 -0.04 3.95 4.31 1sr3A1 SER 32 HB3 -0.05 -0.05 0.08 -0.04 3.93 3.87 1sr3A1 ASN 33 H -0.04 0.02 0.10 -0.55 8.53 8.07 1sr3A1 ASN 33 HA -0.04 -0.02 0.32 -0.75 4.76 4.26 1sr3A1 ASN 33 HB2 -0.06 0.24 -0.09 -0.04 2.88 2.93 1sr3A1 ASN 33 HB3 -0.06 -0.04 0.14 -0.04 2.79 2.78 1sr3A1 ASN 33 HD21 -0.07 0.01 0.04 -0.04 7.03 6.96 1sr3A1 ASN 33 HD22 -0.10 -0.01 -0.01 -0.04 7.74 7.58 1sr3A1 ILE 34 H -0.02 0.13 0.17 -0.55 8.25 7.97 1sr3A1 ILE 34 HA -0.01 0.13 0.81 -0.75 4.18 4.35 1sr3A1 ILE 34 HB -0.01 -0.00 0.08 -0.04 1.89 1.91 1sr3A1 ILE 34 HG12 -0.01 0.02 0.02 -0.04 1.49 1.47 1sr3A1 ILE 34 HG13 -0.01 -0.06 -0.12 -0.04 1.21 0.97 1sr3A1 ILE 34 HG23 -0.02 -0.00 -0.02 -0.04 0.93 0.84 1sr3A1 ILE 34 HD13 -0.01 0.01 0.00 -0.04 0.88 0.84 1sr3A1 ASP 35 H -0.01 0.04 0.11 -0.55 8.40 8.00 1sr3A1 ASP 35 HA 0.00 -0.01 0.26 -0.75 4.63 4.13 1sr3A1 ASP 35 HB2 0.03 0.18 0.06 -0.04 2.71 2.94 1sr3A1 ASP 35 HB3 0.02 -0.15 0.20 -0.04 2.70 2.73 1sr3A1 LEU 36 H 0.03 0.02 0.16 -0.55 8.37 8.03 1sr3A1 LEU 36 HA -0.03 0.29 0.63 -0.75 4.35 4.49 1sr3A1 LEU 36 HB2 -0.19 -0.04 0.17 -0.04 1.64 1.54 1sr3A1 LEU 36 HB3 -0.04 0.08 0.06 -0.04 1.64 1.71 1sr3A1 LEU 36 HG 0.03 -0.06 0.07 -0.04 1.64 1.65 1sr3A1 LEU 36 HD13 0.11 0.00 -0.04 -0.04 0.93 0.96 1sr3A1 LEU 36 HD23 0.10 0.02 -0.01 -0.04 0.89 0.97 1sr3A1 PHE 37 H -0.29 0.32 0.19 -0.55 8.34 8.01 1sr3A1 PHE 37 HA -0.06 0.17 0.55 -0.75 4.62 4.53 1sr3A1 PHE 37 HB2 -0.08 0.15 -0.33 -0.04 3.15 2.84 1sr3A1 PHE 37 HB3 -0.13 -0.03 -0.12 -0.04 3.06 2.75 1sr3A1 PHE 37 HD2 -0.03 0.03 -0.05 -0.04 7.28 7.19 1sr3A1 PHE 37 HE2 0.00 0.00 0.04 -0.04 7.38 7.39 1sr3A1 PHE 37 HZ 0.00 0.00 0.09 -0.04 7.32 7.37 1sr3A1 TYR 38 H -0.47 0.40 0.36 -0.55 8.29 8.03 1sr3A1 TYR 38 HA 0.04 0.13 0.58 -0.75 4.56 4.55 1sr3A1 TYR 38 HB2 -0.15 0.02 -0.06 -0.04 3.06 2.82 1sr3A1 TYR 38 HB3 -0.07 -0.15 0.07 -0.04 2.98 2.80 1sr3A1 TYR 38 HD2 -0.07 0.00 -0.20 -0.04 7.15 6.84 1sr3A1 TYR 38 HE2 -0.02 0.01 -0.12 -0.04 6.85 6.68 1sr3A1 THR 39 H 0.13 0.14 0.22 -0.55 8.28 8.22 1sr3A1 THR 39 HA -0.00 0.44 0.49 -0.75 4.39 4.57 1sr3A1 THR 39 HB 0.06 0.16 0.17 -0.04 4.32 4.68 1sr3A1 THR 39 HG23 0.15 0.05 -0.18 -0.04 1.22 1.20 1sr3A1 PRO 40 HA -0.07 0.15 0.29 -0.51 4.44 4.31 1sr3A1 PRO 40 HB2 0.02 0.14 -0.25 -0.04 2.28 2.15 1sr3A1 PRO 40 HB3 0.00 0.15 -0.06 -0.04 2.02 2.07 1sr3A1 PRO 40 HG2 -0.01 -0.05 -0.27 -0.04 2.03 1.66 1sr3A1 PRO 40 HG3 -0.02 0.07 -0.30 -0.04 2.03 1.73 1sr3A1 PRO 40 HD2 0.01 0.16 0.25 -0.04 3.68 4.06 1sr3A1 PRO 40 HD3 -0.02 0.25 -0.02 -0.04 3.65 3.82 1sr3A1 GLY 41 H -0.02 -0.02 -0.50 -0.55 8.43 7.34 1sr3A1 GLY 41 HA2 -0.45 0.22 0.74 -0.51 4.01 4.01 1sr3A1 GLY 41 HA3 0.05 0.09 0.26 -0.51 4.01 3.90 1sr3A1 GLU 42 H 0.01 -0.04 -0.05 -0.55 8.60 7.98 1sr3A1 GLU 42 HA 0.06 0.25 -0.04 -0.75 4.29 3.81 1sr3A1 GLU 42 HB2 0.14 -0.30 0.20 -0.04 2.09 2.08 1sr3A1 GLU 42 HB3 0.19 0.04 0.01 -0.04 1.99 2.19 1sr3A1 GLU 42 HG2 0.09 0.32 0.11 -0.04 2.34 2.83 1sr3A1 GLU 42 HG3 0.08 -0.11 0.06 -0.04 2.34 2.33 1sr3A1 ILE 43 H -0.08 0.33 -0.22 -0.55 8.25 7.73 1sr3A1 ILE 43 HA -0.20 0.11 0.54 -0.75 4.18 3.88 1sr3A1 ILE 43 HB -0.14 0.02 -0.07 -0.04 1.89 1.65 1sr3A1 ILE 43 HG12 -0.45 0.02 -0.11 -0.04 1.49 0.91 1sr3A1 ILE 43 HG13 -0.06 0.03 -0.08 -0.04 1.21 1.06 1sr3A1 ILE 43 HG23 -0.18 0.01 -0.07 -0.04 0.93 0.65 1sr3A1 ILE 43 HD13 -0.20 -0.00 -0.24 -0.04 0.88 0.39 1sr3A1 LEU 44 H -0.24 0.19 -0.39 -0.55 8.37 7.38 1sr3A1 LEU 44 HA -0.09 0.21 0.82 -0.75 4.35 4.54 1sr3A1 LEU 44 HB2 -0.28 0.02 -0.06 -0.04 1.64 1.28 1sr3A1 LEU 44 HB3 -0.14 -0.00 -0.01 -0.04 1.64 1.45 1sr3A1 LEU 44 HG -1.05 0.06 0.03 -0.04 1.64 0.64 1sr3A1 LEU 44 HD13 -0.25 -0.01 0.11 -0.04 0.93 0.74 1sr3A1 LEU 44 HD23 -0.21 -0.03 -0.27 -0.04 0.89 0.34 1sr3A1 TYR 45 H -0.28 0.52 0.19 -0.55 8.29 8.16 1sr3A1 TYR 45 HA 0.02 0.11 0.41 -0.75 4.56 4.34 1sr3A1 TYR 45 HB2 0.03 -0.03 0.01 -0.04 3.06 3.03 1sr3A1 TYR 45 HB3 0.02 0.02 0.03 -0.04 2.98 3.01 1sr3A1 TYR 45 HD2 0.02 -0.01 -0.14 -0.04 7.15 6.98 1sr3A1 TYR 45 HE2 0.02 -0.04 -0.22 -0.04 6.85 6.58 1sr3A1 GLY 46 H 0.09 -0.00 -0.06 -0.55 8.43 7.91 1sr3A1 GLY 46 HA2 0.08 0.05 0.27 -0.51 4.01 3.90 1sr3A1 GLY 46 HA3 0.09 0.24 0.48 -0.51 4.01 4.31 1sr3A1 LYS 47 H 0.11 0.32 0.15 -0.55 8.42 8.45 1sr3A1 LYS 47 HA 0.12 -0.02 0.63 -0.75 4.32 4.29 1sr3A1 LYS 47 HB2 0.27 0.11 0.10 -0.04 1.87 2.31 1sr3A1 LYS 47 HB3 0.09 -0.08 0.14 -0.04 1.79 1.90 1sr3A1 LYS 47 HG2 -0.01 -0.00 -0.33 -0.04 1.46 1.08 1sr3A1 LYS 47 HG3 -0.06 -0.02 0.05 -0.04 1.46 1.38 1sr3A1 LYS 47 HD2 -0.19 0.00 -0.03 -0.04 1.69 1.43 1sr3A1 LYS 47 HD3 -0.03 -0.02 -0.07 -0.04 1.68 1.52 1sr3A1 LYS 47 HE2 -0.42 0.28 0.12 -0.04 2.99 2.92 1sr3A1 LYS 47 HE3 -0.29 -0.05 0.02 -0.04 2.99 2.62 1sr3A1 ARG 48 H 0.05 0.11 0.14 -0.55 8.46 8.21 1sr3A1 ARG 48 HA 0.05 0.04 0.20 -0.75 4.34 3.88 1sr3A1 ARG 48 HB2 0.01 0.04 0.07 -0.04 1.90 1.99 1sr3A1 ARG 48 HB3 0.02 0.03 0.02 -0.04 1.80 1.84 1sr3A1 ARG 48 HG2 0.04 -0.03 0.06 -0.04 1.67 1.70 1sr3A1 ARG 48 HG3 0.02 -0.03 0.06 -0.04 1.67 1.69 1sr3A1 ARG 48 HD2 0.00 0.01 -0.03 -0.04 3.22 3.16 1sr3A1 ARG 48 HD3 -0.00 0.05 -0.02 -0.04 3.22 3.21 1sr3A1 GLU 49 H 0.04 0.62 -0.04 -0.55 8.60 8.67 1sr3A1 GLU 49 HA 0.03 0.14 0.25 -0.75 4.29 3.96 1sr3A1 GLU 49 HB2 0.02 -0.08 0.19 -0.04 2.09 2.18 1sr3A1 GLU 49 HB3 0.02 0.04 0.03 -0.04 1.99 2.04 1sr3A1 GLU 49 HG2 0.02 0.07 0.12 -0.04 2.34 2.51 1sr3A1 GLU 49 HG3 0.02 -0.02 -0.08 -0.04 2.34 2.21 1sr3A1 THR 50 H 0.03 0.10 0.17 -0.55 8.28 8.04 1sr3A1 THR 50 HA 0.05 0.08 0.62 -0.75 4.39 4.38 1sr3A1 THR 50 HB 0.03 0.15 -0.29 -0.04 4.32 4.18 1sr3A1 THR 50 HG23 0.02 -0.01 -0.12 -0.04 1.22 1.07 1sr3A1 GLN 51 H 0.04 0.49 0.28 -0.55 8.47 8.73 1sr3A1 GLN 51 HA 0.02 0.05 0.29 -0.75 4.36 3.97 1sr3A1 GLN 51 HB2 0.03 -0.04 0.09 -0.04 2.15 2.19 1sr3A1 GLN 51 HB3 0.01 0.07 0.03 -0.04 2.02 2.09 1sr3A1 GLN 51 HG2 0.01 0.11 0.08 -0.04 2.40 2.55 1sr3A1 GLN 51 HG3 0.02 -0.18 0.17 -0.04 2.39 2.36 1sr3A1 GLN 51 HE21 0.02 -0.06 0.07 -0.04 6.97 6.95 1sr3A1 GLN 51 HE22 -0.01 -0.04 -0.10 -0.04 7.69 7.50 1sr3A1 GLN 52 H 0.07 0.20 -0.06 -0.55 8.47 8.14 1sr3A1 GLN 52 HA 0.04 0.09 0.19 -0.75 4.36 3.93 1sr3A1 GLN 52 HB2 0.05 0.03 0.13 -0.04 2.15 2.33 1sr3A1 GLN 52 HB3 0.04 0.15 0.37 -0.04 2.02 2.54 1sr3A1 GLN 52 HG2 0.06 0.00 -0.08 -0.04 2.40 2.33 1sr3A1 GLN 52 HG3 0.05 0.03 -0.49 -0.04 2.39 1.93 1sr3A1 GLN 52 HE21 0.03 0.05 -0.15 -0.04 6.97 6.86 1sr3A1 GLN 52 HE22 0.10 -0.04 -0.14 -0.04 7.69 7.57 1sr3A1 MET 53 H 0.04 0.25 0.16 -0.55 8.47 8.37 1sr3A1 MET 53 HA 0.06 0.15 0.58 -0.75 4.52 4.55 1sr3A1 MET 53 HB2 -0.00 -0.03 0.07 -0.04 2.15 2.14 1sr3A1 MET 53 HB3 -0.04 0.12 0.08 -0.04 2.03 2.16 1sr3A1 MET 53 HG2 0.04 0.01 -0.03 -0.04 2.63 2.60 1sr3A1 MET 53 HG3 0.03 -0.07 -0.15 -0.04 2.56 2.32 1sr3A1 MET 53 HE3 -0.01 0.01 -0.34 -0.04 2.10 1.71 1sr3A1 PRO 54 HA 0.01 0.06 0.40 -0.51 4.44 4.39 1sr3A1 PRO 54 HB2 -0.19 0.12 -0.10 -0.04 2.28 2.07 1sr3A1 PRO 54 HB3 -0.27 -0.01 -0.01 -0.04 2.02 1.69 1sr3A1 PRO 54 HG2 -0.30 0.10 -0.08 -0.04 2.03 1.71 1sr3A1 PRO 54 HG3 -0.88 -0.03 -0.06 -0.04 2.03 1.02 1sr3A1 PRO 54 HD2 -0.21 0.19 0.17 -0.04 3.68 3.79 1sr3A1 PRO 54 HD3 -0.40 0.10 0.04 -0.04 3.65 3.35 1sr3A1 GLU 55 H -0.03 0.10 0.13 -0.55 8.60 8.26 1sr3A1 GLU 55 HA -0.03 0.14 0.63 -0.75 4.29 4.27 1sr3A1 GLU 55 HB2 -0.01 0.04 0.14 -0.04 2.09 2.21 1sr3A1 GLU 55 HB3 -0.02 -0.12 -0.04 -0.04 1.99 1.76 1sr3A1 GLU 55 HG2 -0.01 0.09 0.03 -0.04 2.34 2.42 1sr3A1 GLU 55 HG3 -0.00 0.05 0.01 -0.04 2.34 2.35 1sr3A1 VAL 56 H -0.04 0.17 0.16 -0.55 8.24 7.98 1sr3A1 VAL 56 HA -0.07 0.08 0.47 -0.75 4.13 3.86 1sr3A1 VAL 56 HB -0.03 -0.05 0.03 -0.04 2.12 2.03 1sr3A1 VAL 56 HG13 -0.05 -0.03 -0.14 -0.04 0.97 0.71 1sr3A1 VAL 56 HG23 -0.04 0.02 0.06 -0.04 0.95 0.95 1sr3A1 GLY 57 H -0.03 -0.08 -0.32 -0.55 8.43 7.45 1sr3A1 GLY 57 HA2 -0.03 0.21 0.67 -0.51 4.01 4.35 1sr3A1 GLY 57 HA3 -0.02 -0.04 0.28 -0.51 4.01 3.72 1sr3A1 GLN 58 H -0.04 0.40 -0.27 -0.55 8.47 8.01 1sr3A1 GLN 58 HA -0.01 0.20 0.77 -0.75 4.36 4.56 1sr3A1 GLN 58 HB2 0.00 0.04 0.11 -0.04 2.15 2.26 1sr3A1 GLN 58 HB3 -0.01 -0.06 -0.06 -0.04 2.02 1.85 1sr3A1 GLN 58 HG2 -0.03 0.08 0.13 -0.04 2.40 2.54 1sr3A1 GLN 58 HG3 -0.02 0.02 -0.38 -0.04 2.39 1.97 1sr3A1 GLN 58 HE21 0.05 0.56 -0.04 -0.04 6.97 7.50 1sr3A1 GLN 58 HE22 0.12 -0.06 0.00 -0.04 7.69 7.71 1sr3A1 ARG 59 H -0.00 0.13 0.19 -0.55 8.46 8.23 1sr3A1 ARG 59 HA -0.02 0.25 0.94 -0.75 4.34 4.75 1sr3A1 ARG 59 HB2 -0.00 0.05 0.13 -0.04 1.90 2.04 1sr3A1 ARG 59 HB3 -0.01 -0.01 0.03 -0.04 1.80 1.77 1sr3A1 ARG 59 HG2 0.01 -0.02 -0.02 -0.04 1.67 1.59 1sr3A1 ARG 59 HG3 -0.00 -0.00 -0.01 -0.04 1.67 1.62 1sr3A1 ARG 59 HD2 -0.00 0.03 0.04 -0.04 3.22 3.25 1sr3A1 ARG 59 HD3 -0.00 -0.06 0.14 -0.04 3.22 3.26 1sr3A1 LEU 60 H -0.00 0.77 0.39 -0.55 8.37 8.98 1sr3A1 LEU 60 HA 0.08 0.07 0.51 -0.75 4.35 4.25 1sr3A1 LEU 60 HB2 0.22 -0.03 -0.11 -0.04 1.64 1.67 1sr3A1 LEU 60 HB3 0.13 0.08 -0.18 -0.04 1.64 1.64 1sr3A1 LEU 60 HG -0.03 0.03 -0.26 -0.04 1.64 1.33 1sr3A1 LEU 60 HD13 -0.15 -0.01 -0.38 -0.04 0.93 0.35 1sr3A1 LEU 60 HD23 -0.08 -0.03 -0.35 -0.04 0.89 0.39 1sr3A1 ARG 61 H 0.06 0.22 0.03 -0.55 8.46 8.21 1sr3A1 ARG 61 HA -0.06 0.12 0.86 -0.75 4.34 4.51 1sr3A1 ARG 61 HB2 0.05 -0.04 -0.08 -0.04 1.90 1.79 1sr3A1 ARG 61 HB3 0.08 0.16 0.14 -0.04 1.80 2.14 1sr3A1 ARG 61 HG2 0.11 -0.07 -0.04 -0.04 1.67 1.63 1sr3A1 ARG 61 HG3 0.06 0.07 0.10 -0.04 1.67 1.85 1sr3A1 ARG 61 HD2 0.11 -0.04 -0.04 -0.04 3.22 3.20 1sr3A1 ARG 61 HD3 0.30 0.14 0.01 -0.04 3.22 3.62 1sr3A1 VAL 62 H -0.21 0.43 0.08 -0.55 8.24 7.99 1sr3A1 VAL 62 HA -1.17 0.11 0.61 -0.75 4.13 2.93 1sr3A1 VAL 62 HB -0.17 0.07 -0.35 -0.04 2.12 1.62 1sr3A1 VAL 62 HG13 -0.10 -0.01 -0.34 -0.04 0.97 0.48 1sr3A1 VAL 62 HG23 -0.13 0.07 -0.49 -0.04 0.95 0.36 1sr3A1 GLY 63 H -0.69 0.32 0.23 -0.55 8.43 7.75 1sr3A1 GLY 63 HA2 0.09 0.21 0.85 -0.51 4.01 4.65 1sr3A1 GLY 63 HA3 0.29 0.05 0.38 -0.51 4.01 4.22 1sr3A1 GLY 64 H 0.04 0.63 0.24 -0.55 8.43 8.80 1sr3A1 GLY 64 HA2 -0.04 0.04 0.37 -0.51 4.01 3.86 1sr3A1 GLY 64 HA3 -0.01 0.01 0.28 -0.51 4.01 3.77 1sr3A1 MET 65 H -0.28 0.81 0.38 -0.55 8.47 8.83 1sr3A1 MET 65 HA -0.14 0.24 0.81 -0.75 4.52 4.68 1sr3A1 MET 65 HB2 -0.32 -0.05 0.04 -0.04 2.15 1.77 1sr3A1 MET 65 HB3 -0.98 -0.02 0.04 -0.04 2.03 1.03 1sr3A1 MET 65 HG2 -0.06 0.07 -0.22 -0.04 2.63 2.38 1sr3A1 MET 65 HG3 -0.12 -0.08 -0.47 -0.04 2.56 1.84 1sr3A1 MET 65 HE3 -0.10 -0.02 -0.05 -0.04 2.10 1.88 1sr3A1 VAL 66 H -0.12 0.51 0.40 -0.55 8.24 8.48 1sr3A1 VAL 66 HA 0.18 0.16 0.70 -0.75 4.13 4.42 1sr3A1 VAL 66 HB -0.26 -0.22 0.43 -0.04 2.12 2.04 1sr3A1 VAL 66 HG13 -0.08 0.04 -0.05 -0.04 0.97 0.84 1sr3A1 VAL 66 HG23 -0.56 0.02 0.10 -0.04 0.95 0.47 1sr3A1 MET 67 H 0.27 0.52 0.32 -0.55 8.47 9.03 1sr3A1 MET 67 HA 0.13 0.10 0.54 -0.75 4.52 4.53 1sr3A1 MET 67 HB2 0.11 -0.10 0.13 -0.04 2.15 2.25 1sr3A1 MET 67 HB3 -0.01 0.14 -0.00 -0.04 2.03 2.11 1sr3A1 MET 67 HG2 -0.42 0.03 0.01 -0.04 2.63 2.21 1sr3A1 MET 67 HG3 0.20 -0.05 -0.11 -0.04 2.56 2.55 1sr3A1 MET 67 HE3 -0.05 -0.00 -0.09 -0.04 2.10 1.91 1sr3A1 PRO 68 HA 0.01 0.03 0.42 -0.51 4.44 4.39 1sr3A1 PRO 68 HB2 -0.00 0.04 0.01 -0.04 2.28 2.29 1sr3A1 PRO 68 HB3 0.00 0.11 0.07 -0.04 2.02 2.16 1sr3A1 PRO 68 HG2 -0.04 0.02 0.07 -0.04 2.03 2.05 1sr3A1 PRO 68 HG3 -0.02 0.07 0.07 -0.04 2.03 2.11 1sr3A1 PRO 68 HD2 -0.09 0.06 0.22 -0.04 3.68 3.83 1sr3A1 PRO 68 HD3 0.03 0.20 0.21 -0.04 3.65 4.06 1sr3A1 GLY 69 H 0.02 0.15 0.14 -0.55 8.43 8.19 1sr3A1 GLY 69 HA2 0.02 0.06 0.34 -0.51 4.01 3.92 1sr3A1 GLY 69 HA3 0.02 0.09 0.37 -0.51 4.01 3.98 1sr3A1 SER 70 H 0.05 0.37 -1.01 -0.55 8.46 7.32 1sr3A1 SER 70 HA 0.06 0.05 0.16 -0.75 4.49 4.01 1sr3A1 SER 70 HB2 0.11 -0.08 0.08 -0.04 3.95 4.02 1sr3A1 SER 70 HB3 0.07 0.06 0.03 -0.04 3.93 4.05 1sr3A1 VAL 71 H 0.12 0.04 -0.19 -0.55 8.24 7.66 1sr3A1 VAL 71 HA 0.23 0.19 0.53 -0.75 4.13 4.32 1sr3A1 VAL 71 HB 0.11 -0.02 0.09 -0.04 2.12 2.25 1sr3A1 VAL 71 HG13 0.17 0.00 -0.17 -0.04 0.97 0.93 1sr3A1 VAL 71 HG23 0.14 -0.02 -0.02 -0.04 0.95 1.01 1sr3A1 GLN 72 H 0.12 0.73 0.65 -0.55 8.47 9.42 1sr3A1 GLN 72 HA 0.05 0.08 0.77 -0.75 4.36 4.50 1sr3A1 GLN 72 HB2 0.05 0.07 0.19 -0.04 2.15 2.41 1sr3A1 GLN 72 HB3 0.06 -0.08 0.21 -0.04 2.02 2.17 1sr3A1 GLN 72 HG2 0.03 -0.02 -0.25 -0.04 2.40 2.12 1sr3A1 GLN 72 HG3 0.03 0.02 0.07 -0.04 2.39 2.47 1sr3A1 GLN 72 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.92 1sr3A1 GLN 72 HE22 0.01 -0.04 -0.03 -0.04 7.69 7.59 1sr3A1 ARG 73 H 0.04 0.28 0.16 -0.55 8.46 8.38 1sr3A1 ARG 73 HA 0.04 0.18 0.77 -0.75 4.34 4.58 1sr3A1 ARG 73 HB2 0.02 0.03 -0.02 -0.04 1.90 1.89 1sr3A1 ARG 73 HB3 0.02 0.12 0.14 -0.04 1.80 2.04 1sr3A1 ARG 73 HG2 0.06 0.01 -0.47 -0.04 1.67 1.23 1sr3A1 ARG 73 HG3 0.05 -0.02 -0.17 -0.04 1.67 1.48 1sr3A1 ARG 73 HD2 0.03 0.01 -0.06 -0.04 3.22 3.17 1sr3A1 ARG 73 HD3 0.03 0.00 -0.08 -0.04 3.22 3.13 1sr3A1 ASP 74 H 0.01 0.57 0.16 -0.55 8.40 8.59 1sr3A1 ASP 74 HA 0.01 0.10 0.47 -0.75 4.63 4.45 1sr3A1 ASP 74 HB2 -0.01 -0.00 0.08 -0.04 2.71 2.74 1sr3A1 ASP 74 HB3 -0.00 -0.23 0.05 -0.04 2.70 2.48 1sr3A1 PRO 75 HA 0.01 0.16 0.34 -0.51 4.44 4.44 1sr3A1 PRO 75 HB2 0.00 0.02 0.07 -0.04 2.28 2.34 1sr3A1 PRO 75 HB3 0.01 0.05 0.14 -0.04 2.02 2.18 1sr3A1 PRO 75 HG2 0.00 0.01 0.06 -0.04 2.03 2.06 1sr3A1 PRO 75 HG3 0.00 0.05 0.09 -0.04 2.03 2.13 1sr3A1 PRO 75 HD2 0.00 0.02 0.22 -0.04 3.68 3.88 1sr3A1 PRO 75 HD3 0.01 0.20 0.27 -0.04 3.65 4.09 1sr3A1 ASN 76 H -0.00 -0.01 -0.39 -0.55 8.53 7.58 1sr3A1 ASN 76 HA -0.00 0.19 0.71 -0.75 4.76 4.91 1sr3A1 ASN 76 HB2 -0.00 -0.02 -0.06 -0.04 2.88 2.75 1sr3A1 ASN 76 HB3 -0.00 0.01 0.09 -0.04 2.79 2.85 1sr3A1 ASN 76 HD21 -0.00 -0.01 -0.03 -0.04 7.03 6.95 1sr3A1 ASN 76 HD22 0.00 0.02 -0.04 -0.04 7.74 7.68 1sr3A1 SER 77 H -0.01 0.40 -0.14 -0.55 8.46 8.16 1sr3A1 SER 77 HA -0.02 0.18 0.71 -0.75 4.49 4.61 1sr3A1 SER 77 HB2 -0.01 -0.05 -0.16 -0.04 3.95 3.69 1sr3A1 SER 77 HB3 -0.02 -0.15 0.03 -0.04 3.93 3.74 1sr3A1 LEU 78 H -0.04 0.15 0.14 -0.55 8.37 8.06 1sr3A1 LEU 78 HA -0.03 0.22 0.49 -0.75 4.35 4.27 1sr3A1 LEU 78 HB2 -0.09 -0.04 0.03 -0.04 1.64 1.50 1sr3A1 LEU 78 HB3 -0.10 0.15 0.12 -0.04 1.64 1.78 1sr3A1 LEU 78 HG -0.02 0.08 -0.08 -0.04 1.64 1.57 1sr3A1 LEU 78 HD13 -0.03 -0.02 -0.03 -0.04 0.93 0.82 1sr3A1 LEU 78 HD23 -0.03 0.01 -0.17 -0.04 0.89 0.67 1sr3A1 LYS 79 H -0.04 -0.07 -0.37 -0.55 8.42 7.38 1sr3A1 LYS 79 HA -0.08 0.10 0.75 -0.75 4.32 4.33 1sr3A1 LYS 79 HB2 -0.03 -0.10 0.08 -0.04 1.87 1.79 1sr3A1 LYS 79 HB3 -0.01 -0.01 -0.08 -0.04 1.79 1.65 1sr3A1 LYS 79 HG2 -0.04 -0.03 0.09 -0.04 1.46 1.44 1sr3A1 LYS 79 HG3 -0.01 -0.03 0.01 -0.04 1.46 1.38 1sr3A1 LYS 79 HD2 0.01 -0.03 -0.10 -0.04 1.69 1.53 1sr3A1 LYS 79 HD3 -0.00 0.24 0.24 -0.04 1.68 2.12 1sr3A1 LYS 79 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 1sr3A1 LYS 79 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.88 1sr3A1 VAL 80 H 0.01 0.75 0.49 -0.55 8.24 8.94 1sr3A1 VAL 80 HA 0.07 0.25 0.88 -0.75 4.13 4.58 1sr3A1 VAL 80 HB 0.29 -0.11 -0.13 -0.04 2.12 2.13 1sr3A1 VAL 80 HG13 0.09 0.01 -0.01 -0.04 0.97 1.03 1sr3A1 VAL 80 HG23 0.10 0.03 -0.24 -0.04 0.95 0.79 1sr3A1 THR 81 H 0.14 0.76 0.28 -0.55 8.28 8.91 1sr3A1 THR 81 HA 0.06 0.24 0.72 -0.75 4.39 4.66 1sr3A1 THR 81 HB 0.00 0.00 0.09 -0.04 4.32 4.38 1sr3A1 THR 81 HG23 0.00 -0.00 0.03 -0.04 1.22 1.21 1sr3A1 PHE 82 H -0.04 0.70 0.33 -0.55 8.34 8.77 1sr3A1 PHE 82 HA 0.07 0.21 0.25 -0.75 4.62 4.40 1sr3A1 PHE 82 HB2 0.17 -0.02 0.07 -0.04 3.15 3.33 1sr3A1 PHE 82 HB3 0.18 0.04 -0.06 -0.04 3.06 3.18 1sr3A1 PHE 82 HD2 0.12 0.05 -0.33 -0.04 7.28 7.09 1sr3A1 PHE 82 HE2 0.05 -0.01 -0.21 -0.04 7.38 7.17 1sr3A1 PHE 82 HZ 0.09 -0.05 -0.14 -0.04 7.32 7.18 1sr3A1 THR 83 H 0.29 0.20 0.19 -0.55 8.28 8.41 1sr3A1 THR 83 HA 0.02 0.21 1.06 -0.75 4.39 4.92 1sr3A1 THR 83 HB 0.10 -0.05 0.09 -0.04 4.32 4.43 1sr3A1 THR 83 HG23 0.05 0.01 -0.10 -0.04 1.22 1.14 1sr3A1 ILE 84 H 0.10 0.80 0.38 -0.55 8.25 8.98 1sr3A1 ILE 84 HA 0.24 0.23 0.87 -0.75 4.18 4.76 1sr3A1 ILE 84 HB 0.08 -0.03 -0.19 -0.04 1.89 1.71 1sr3A1 ILE 84 HG12 0.13 -0.04 -0.33 -0.04 1.49 1.21 1sr3A1 ILE 84 HG13 0.03 0.07 -0.09 -0.04 1.21 1.19 1sr3A1 ILE 84 HG23 0.28 -0.01 -0.48 -0.04 0.93 0.69 1sr3A1 ILE 84 HD13 0.08 -0.00 -0.28 -0.04 0.88 0.63 1sr3A1 TYR 85 H -0.00 0.74 0.38 -0.55 8.29 8.86 1sr3A1 TYR 85 HA 0.02 0.19 1.05 -0.75 4.56 5.08 1sr3A1 TYR 85 HB2 0.03 0.17 0.19 -0.04 3.06 3.42 1sr3A1 TYR 85 HB3 0.03 -0.07 -0.09 -0.04 2.98 2.81 1sr3A1 TYR 85 HD2 0.03 0.08 -0.07 -0.04 7.15 7.15 1sr3A1 TYR 85 HE2 0.01 0.04 -0.34 -0.04 6.85 6.52 1sr3A1 ASP 86 H 0.14 0.67 0.38 -0.55 8.40 9.04 1sr3A1 ASP 86 HA -0.31 0.14 0.24 -0.75 4.63 3.94 1sr3A1 ASP 86 HB2 -0.08 0.11 0.18 -0.04 2.71 2.87 1sr3A1 ASP 86 HB3 0.01 -0.10 0.08 -0.04 2.70 2.65 1sr3A1 ALA 87 H 0.02 0.16 0.13 -0.55 8.40 8.17 1sr3A1 ALA 87 HA 0.12 0.12 0.35 -0.75 4.34 4.18 1sr3A1 ALA 87 HB3 0.05 0.02 0.14 -0.04 1.41 1.57 1sr3A1 GLU 88 H 0.12 0.05 -0.98 -0.55 8.60 7.25 1sr3A1 GLU 88 HA 0.14 0.22 0.79 -0.75 4.29 4.68 1sr3A1 GLU 88 HB2 0.26 -0.07 0.02 -0.04 2.09 2.26 1sr3A1 GLU 88 HB3 0.21 0.09 0.00 -0.04 1.99 2.25 1sr3A1 GLU 88 HG2 0.09 -0.13 -0.09 -0.04 2.34 2.17 1sr3A1 GLU 88 HG3 0.11 -0.07 -0.03 -0.04 2.34 2.31 1sr3A1 GLY 89 H 0.14 -0.04 -0.01 -0.55 8.43 7.97 1sr3A1 GLY 89 HA2 0.21 0.18 0.75 -0.51 4.01 4.64 1sr3A1 GLY 89 HA3 0.06 0.12 0.38 -0.51 4.01 4.05 1sr3A1 SER 90 H 0.02 0.27 0.30 -0.55 8.46 8.50 1sr3A1 SER 90 HA 0.07 0.09 0.82 -0.75 4.49 4.73 1sr3A1 SER 90 HB2 0.12 0.08 0.07 -0.04 3.95 4.18 1sr3A1 SER 90 HB3 0.15 -0.01 -0.07 -0.04 3.93 3.96 1sr3A1 VAL 91 H 0.03 0.74 0.47 -0.55 8.24 8.93 1sr3A1 VAL 91 HA -0.03 0.21 0.87 -0.75 4.13 4.42 1sr3A1 VAL 91 HB -0.05 0.09 -0.00 -0.04 2.12 2.12 1sr3A1 VAL 91 HG13 -0.08 -0.02 -0.22 -0.04 0.97 0.61 1sr3A1 VAL 91 HG23 -0.03 -0.00 -0.18 -0.04 0.95 0.69 1sr3A1 ASP 92 H -0.03 0.50 0.45 -0.55 8.40 8.77 1sr3A1 ASP 92 HA -0.11 0.18 1.05 -0.75 4.63 5.01 1sr3A1 ASP 92 HB2 -0.23 -0.06 0.15 -0.04 2.71 2.52 1sr3A1 ASP 92 HB3 -0.44 0.03 0.05 -0.04 2.70 2.30 1sr3A1 VAL 93 H -0.29 0.76 0.38 -0.55 8.24 8.54 1sr3A1 VAL 93 HA -0.06 0.24 0.91 -0.75 4.13 4.47 1sr3A1 VAL 93 HB -1.95 -0.02 -0.05 -0.04 2.12 0.06 1sr3A1 VAL 93 HG13 -0.35 -0.02 -0.29 -0.04 0.97 0.27 1sr3A1 VAL 93 HG23 -0.31 -0.02 -0.32 -0.04 0.95 0.27 1sr3A1 SER 94 H 0.18 0.60 0.33 -0.55 8.46 9.03 1sr3A1 SER 94 HA 0.07 0.30 0.96 -0.75 4.49 5.07 1sr3A1 SER 94 HB2 0.16 -0.04 0.20 -0.04 3.95 4.22 1sr3A1 SER 94 HB3 0.08 0.04 0.07 -0.04 3.93 4.08 1sr3A1 TYR 95 H 0.14 0.59 0.24 -0.55 8.29 8.71 1sr3A1 TYR 95 HA 0.01 0.28 0.36 -0.75 4.56 4.46 1sr3A1 TYR 95 HB2 0.10 -0.07 -0.12 -0.04 3.06 2.92 1sr3A1 TYR 95 HB3 0.10 0.01 -0.12 -0.04 2.98 2.93 1sr3A1 TYR 95 HD2 -0.03 0.09 -0.35 -0.04 7.15 6.81 1sr3A1 TYR 95 HE2 -0.02 0.09 -0.67 -0.04 6.85 6.21 1sr3A1 GLU 96 H -0.68 0.32 -0.09 -0.55 8.60 7.60 1sr3A1 GLU 96 HA -0.32 0.16 0.53 -0.75 4.29 3.91 1sr3A1 GLU 96 HB2 -0.11 0.04 -0.06 -0.04 2.09 1.91 1sr3A1 GLU 96 HB3 -0.16 0.03 0.05 -0.04 1.99 1.88 1sr3A1 GLU 96 HG2 -0.16 0.03 -0.29 -0.04 2.34 1.88 1sr3A1 GLU 96 HG3 -0.12 -0.10 -0.12 -0.04 2.34 1.96 1sr3A1 GLY 97 H -0.45 0.62 0.02 -0.55 8.43 8.07 1sr3A1 GLY 97 HA2 -0.19 -0.03 0.12 -0.51 4.01 3.40 1sr3A1 GLY 97 HA3 -0.33 0.16 0.80 -0.51 4.01 4.14 1sr3A1 ILE 98 H 0.04 0.19 0.10 -0.55 8.25 8.03 1sr3A1 ILE 98 HA 0.03 0.06 0.53 -0.75 4.18 4.04 1sr3A1 ILE 98 HB 0.02 -0.04 0.10 -0.04 1.89 1.93 1sr3A1 ILE 98 HG12 0.03 -0.03 0.02 -0.04 1.49 1.46 1sr3A1 ILE 98 HG13 0.05 0.11 -0.04 -0.04 1.21 1.29 1sr3A1 ILE 98 HG23 0.07 0.00 0.09 -0.04 0.93 1.05 1sr3A1 ILE 98 HD13 0.02 -0.01 0.03 -0.04 0.88 0.88 1sr3A1 LEU 99 H 0.07 0.12 0.22 -0.55 8.37 8.24 1sr3A1 LEU 99 HA 0.15 0.19 0.53 -0.75 4.35 4.47 1sr3A1 LEU 99 HB2 0.06 0.09 0.03 -0.04 1.64 1.78 1sr3A1 LEU 99 HB3 0.01 -0.01 0.02 -0.04 1.64 1.62 1sr3A1 LEU 99 HG -0.25 0.08 -0.05 -0.04 1.64 1.38 1sr3A1 LEU 99 HD13 -0.53 -0.01 -0.07 -0.04 0.93 0.29 1sr3A1 LEU 99 HD23 -0.32 -0.01 -0.09 -0.04 0.89 0.43 1sr3A1 PRO 100 HA 0.12 0.07 0.51 -0.51 4.44 4.62 1sr3A1 PRO 100 HB2 0.17 -0.18 0.02 -0.04 2.28 2.24 1sr3A1 PRO 100 HB3 0.29 -0.02 0.11 -0.04 2.02 2.36 1sr3A1 PRO 100 HG2 0.10 -0.12 -0.24 -0.04 2.03 1.73 1sr3A1 PRO 100 HG3 0.12 0.24 0.10 -0.04 2.03 2.45 1sr3A1 PRO 100 HD2 -0.12 0.01 0.12 -0.04 3.68 3.66 1sr3A1 PRO 100 HD3 -0.08 0.39 0.23 -0.04 3.65 4.15 1sr3A1 ASP 101 H 0.09 0.14 0.20 -0.55 8.40 8.28 1sr3A1 ASP 101 HA 0.07 0.19 0.37 -0.75 4.63 4.51 1sr3A1 ASP 101 HB2 0.05 0.01 0.16 -0.04 2.71 2.89 1sr3A1 ASP 101 HB3 0.05 -0.01 0.04 -0.04 2.70 2.74 1sr3A1 LEU 102 H 0.12 -0.08 -0.29 -0.55 8.37 7.57 1sr3A1 LEU 102 HA 0.04 0.15 0.55 -0.75 4.35 4.33 1sr3A1 LEU 102 HB2 0.13 -0.13 0.01 -0.04 1.64 1.60 1sr3A1 LEU 102 HB3 -0.00 0.05 -0.09 -0.04 1.64 1.56 1sr3A1 LEU 102 HG 0.04 0.07 0.00 -0.04 1.64 1.72 1sr3A1 LEU 102 HD13 0.12 -0.03 -0.02 -0.04 0.93 0.96 1sr3A1 LEU 102 HD23 0.05 -0.00 -0.02 -0.04 0.89 0.88 1sr3A1 PHE 103 H 0.18 0.20 -0.40 -0.55 8.34 7.77 1sr3A1 PHE 103 HA -0.10 -0.09 0.29 -0.75 4.62 3.96 1sr3A1 PHE 103 HB2 -0.08 -0.11 0.04 -0.04 3.15 2.96 1sr3A1 PHE 103 HB3 -0.06 0.18 0.04 -0.04 3.06 3.18 1sr3A1 PHE 103 HD2 -0.16 -0.01 -0.22 -0.04 7.28 6.86 1sr3A1 PHE 103 HE2 -0.44 -0.03 -0.13 -0.04 7.38 6.73 1sr3A1 PHE 103 HZ -2.14 -0.04 -0.12 -0.04 7.32 4.98 1sr3A1 ARG 104 H -0.55 0.09 0.20 -0.55 8.46 7.64 1sr3A1 ARG 104 HA -0.13 0.17 0.78 -0.75 4.34 4.40 1sr3A1 ARG 104 HB2 -0.14 -0.04 -0.12 -0.04 1.90 1.55 1sr3A1 ARG 104 HB3 -0.10 0.01 -0.11 -0.04 1.80 1.57 1sr3A1 ARG 104 HG2 -0.04 0.20 -0.63 -0.04 1.67 1.15 1sr3A1 ARG 104 HG3 -0.05 -0.04 -0.11 -0.04 1.67 1.43 1sr3A1 ARG 104 HD2 -0.02 -0.05 -0.02 -0.04 3.22 3.08 1sr3A1 ARG 104 HD3 -0.02 -0.04 0.05 -0.04 3.22 3.17 1sr3A1 GLU 105 H -0.11 0.21 0.08 -0.55 8.60 8.24 1sr3A1 GLU 105 HA -0.14 0.05 0.44 -0.75 4.29 3.89 1sr3A1 GLU 105 HB2 -0.03 0.04 0.23 -0.04 2.09 2.29 1sr3A1 GLU 105 HB3 -0.01 -0.10 0.12 -0.04 1.99 1.95 1sr3A1 GLU 105 HG2 0.02 -0.02 0.07 -0.04 2.34 2.36 1sr3A1 GLU 105 HG3 -0.01 0.01 -0.00 -0.04 2.34 2.30 1sr3A1 GLY 106 H -0.12 0.18 0.33 -0.55 8.43 8.28 1sr3A1 GLY 106 HA2 0.03 0.14 0.34 -0.51 4.01 4.02 1sr3A1 GLY 106 HA3 -0.01 0.09 0.72 -0.51 4.01 4.31 1sr3A1 GLN 107 H -0.21 0.25 0.28 -0.55 8.47 8.25 1sr3A1 GLN 107 HA -0.09 0.20 0.61 -0.75 4.36 4.32 1sr3A1 GLN 107 HB2 -0.12 -0.02 0.08 -0.04 2.15 2.05 1sr3A1 GLN 107 HB3 -0.12 0.09 0.01 -0.04 2.02 1.96 1sr3A1 GLN 107 HG2 -0.26 -0.00 0.05 -0.04 2.40 2.14 1sr3A1 GLN 107 HG3 -0.35 -0.05 0.04 -0.04 2.39 1.99 1sr3A1 GLN 107 HE21 -0.09 -0.02 -0.02 -0.04 6.97 6.80 1sr3A1 GLN 107 HE22 -0.09 -0.00 -0.07 -0.04 7.69 7.48 1sr3A1 GLY 108 H -0.09 0.21 0.07 -0.55 8.43 8.07 1sr3A1 GLY 108 HA2 -0.09 0.11 0.44 -0.51 4.01 3.96 1sr3A1 GLY 108 HA3 -0.06 0.01 0.34 -0.51 4.01 3.78 1sr3A1 VAL 109 H -0.07 0.41 0.43 -0.55 8.24 8.47 1sr3A1 VAL 109 HA -0.05 -0.00 0.54 -0.75 4.13 3.87 1sr3A1 VAL 109 HB 0.12 0.11 0.19 -0.04 2.12 2.51 1sr3A1 VAL 109 HG13 -0.41 0.02 -0.01 -0.04 0.97 0.53 1sr3A1 VAL 109 HG23 0.19 0.02 -0.10 -0.04 0.95 1.02 1sr3A1 VAL 110 H 0.06 0.68 0.39 -0.55 8.24 8.83 1sr3A1 VAL 110 HA 0.08 0.13 0.55 -0.75 4.13 4.13 1sr3A1 VAL 110 HB 0.10 -0.13 0.00 -0.04 2.12 2.05 1sr3A1 VAL 110 HG13 0.14 -0.00 -0.20 -0.04 0.97 0.87 1sr3A1 VAL 110 HG23 0.28 0.04 -0.09 -0.04 0.95 1.14 1sr3A1 VAL 111 H -0.02 0.74 0.17 -0.55 8.24 8.57 1sr3A1 VAL 111 HA 0.03 0.07 0.99 -0.75 4.13 4.46 1sr3A1 VAL 111 HB 0.03 0.19 0.04 -0.04 2.12 2.34 1sr3A1 VAL 111 HG13 -0.06 -0.04 -0.25 -0.04 0.97 0.58 1sr3A1 VAL 111 HG23 0.08 -0.00 -0.02 -0.04 0.95 0.96 1sr3A1 GLN 112 H -0.02 0.18 0.24 -0.55 8.47 8.32 1sr3A1 GLN 112 HA -0.03 0.24 0.45 -0.75 4.36 4.27 1sr3A1 GLN 112 HB2 0.01 0.10 0.23 -0.04 2.15 2.45 1sr3A1 GLN 112 HB3 0.01 -0.11 -0.02 -0.04 2.02 1.86 1sr3A1 GLN 112 HG2 0.01 -0.06 -0.15 -0.04 2.40 2.16 1sr3A1 GLN 112 HG3 0.00 0.18 0.09 -0.04 2.39 2.63 1sr3A1 GLN 112 HE21 0.01 -0.05 -0.09 -0.04 6.97 6.79 1sr3A1 GLN 112 HE22 -0.01 0.03 -0.08 -0.04 7.69 7.59 1sr3A1 GLY 113 H -0.01 0.75 0.29 -0.55 8.43 8.91 1sr3A1 GLY 113 HA2 0.00 0.02 0.36 -0.51 4.01 3.88 1sr3A1 GLY 113 HA3 -0.00 0.26 0.78 -0.51 4.01 4.54 1sr3A1 GLU 114 H -0.05 0.65 0.24 -0.55 8.60 8.89 1sr3A1 GLU 114 HA -0.05 0.23 0.92 -0.75 4.29 4.63 1sr3A1 GLU 114 HB2 -0.05 -0.03 0.01 -0.04 2.09 1.98 1sr3A1 GLU 114 HB3 -0.05 0.20 -0.09 -0.04 1.99 2.00 1sr3A1 GLU 114 HG2 -0.02 0.06 -0.59 -0.04 2.34 1.75 1sr3A1 GLU 114 HG3 -0.02 -0.17 -0.45 -0.04 2.34 1.66 1sr3A1 LEU 115 H -0.07 0.54 0.19 -0.55 8.37 8.48 1sr3A1 LEU 115 HA -0.12 0.00 0.61 -0.75 4.35 4.08 1sr3A1 LEU 115 HB2 -0.11 0.01 0.07 -0.04 1.64 1.57 1sr3A1 LEU 115 HB3 -0.09 0.05 0.14 -0.04 1.64 1.70 1sr3A1 LEU 115 HG -0.17 -0.09 -0.15 -0.04 1.64 1.20 1sr3A1 LEU 115 HD13 -0.12 0.01 -0.40 -0.04 0.93 0.37 1sr3A1 LEU 115 HD23 -0.10 0.04 -0.19 -0.04 0.89 0.59 1sr3A1 GLU 116 H -0.17 0.63 0.33 -0.55 8.60 8.84 1sr3A1 GLU 116 HA -0.16 0.16 0.55 -0.75 4.29 4.09 1sr3A1 GLU 116 HB2 -0.65 -0.04 -0.20 -0.04 2.09 1.16 1sr3A1 GLU 116 HB3 -0.27 -0.22 0.06 -0.04 1.99 1.52 1sr3A1 GLU 116 HG2 -0.17 0.07 -0.02 -0.04 2.34 2.18 1sr3A1 GLU 116 HG3 -0.51 -0.02 -0.11 -0.04 2.34 1.65 1sr3A1 LYS 117 H -0.06 -0.04 0.07 -0.55 8.42 7.82 1sr3A1 LYS 117 HA -0.04 0.22 0.65 -0.75 4.32 4.40 1sr3A1 LYS 117 HB2 0.00 -0.06 -0.22 -0.04 1.87 1.55 1sr3A1 LYS 117 HB3 0.00 -0.05 0.02 -0.04 1.79 1.72 1sr3A1 LYS 117 HG2 -0.02 0.22 0.18 -0.04 1.46 1.80 1sr3A1 LYS 117 HG3 -0.00 -0.03 -0.02 -0.04 1.46 1.36 1sr3A1 LYS 117 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.64 1sr3A1 LYS 117 HD3 -0.01 -0.04 -0.06 -0.04 1.68 1.53 1sr3A1 LYS 117 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1sr3A1 LYS 117 HE3 -0.02 0.01 0.08 -0.04 2.99 3.02 1sr3A1 GLY 118 H 0.01 -0.02 0.12 -0.55 8.43 7.99 1sr3A1 GLY 118 HA2 -0.02 0.27 0.83 -0.51 4.01 4.58 1sr3A1 GLY 118 HA3 -0.01 0.01 0.37 -0.51 4.01 3.87 1sr3A1 ASN 119 H 0.00 0.04 0.08 -0.55 8.53 8.11 1sr3A1 ASN 119 HA -0.07 0.26 0.69 -0.75 4.76 4.89 1sr3A1 ASN 119 HB2 -0.03 -0.03 0.19 -0.04 2.88 2.96 1sr3A1 ASN 119 HB3 -0.07 0.03 0.15 -0.04 2.79 2.85 1sr3A1 ASN 119 HD21 -0.09 0.21 -0.14 -0.04 7.03 6.96 1sr3A1 ASN 119 HD22 -0.06 0.04 -0.09 -0.04 7.74 7.59 1sr3A1 HIS 120 H 0.01 0.17 -0.02 -0.55 8.41 8.03 1sr3A1 HIS 120 HA -0.09 0.28 0.93 -0.75 4.63 5.00 1sr3A1 HIS 120 HB2 -0.06 0.03 -0.03 -0.04 3.26 3.16 1sr3A1 HIS 120 HB3 -0.06 -0.18 0.10 -0.04 3.20 3.02 1sr3A1 HIS 120 HD2 -0.11 0.12 -0.27 -0.04 6.97 6.65 1sr3A1 HIS 120 HE1 -0.04 0.05 -0.08 -0.04 7.75 7.64 1sr3A1 ILE 121 H 0.14 0.70 0.25 -0.55 8.25 8.79 1sr3A1 ILE 121 HA -0.15 0.26 0.79 -0.75 4.18 4.32 1sr3A1 ILE 121 HB -0.08 -0.05 -0.02 -0.04 1.89 1.69 1sr3A1 ILE 121 HG12 -0.05 0.09 -0.18 -0.04 1.49 1.31 1sr3A1 ILE 121 HG13 -0.08 -0.03 -0.25 -0.04 1.21 0.81 1sr3A1 ILE 121 HG23 -0.08 0.00 -0.53 -0.04 0.93 0.29 1sr3A1 ILE 121 HD13 -0.11 0.02 -0.38 -0.04 0.88 0.36 1sr3A1 LEU 122 H -0.17 0.83 0.18 -0.55 8.37 8.65 1sr3A1 LEU 122 HA -0.07 0.19 0.86 -0.75 4.35 4.58 1sr3A1 LEU 122 HB2 -0.09 -0.05 0.21 -0.04 1.64 1.67 1sr3A1 LEU 122 HB3 -0.04 0.08 0.07 -0.04 1.64 1.72 1sr3A1 LEU 122 HG -0.08 0.02 -0.01 -0.04 1.64 1.53 1sr3A1 LEU 122 HD13 -0.07 -0.00 -0.00 -0.04 0.93 0.82 1sr3A1 LEU 122 HD23 -0.28 0.01 -0.15 -0.04 0.89 0.43 1sr3A1 ALA 123 H -0.01 0.55 0.03 -0.55 8.40 8.43 1sr3A1 ALA 123 HA 0.00 -0.00 0.52 -0.75 4.34 4.10 1sr3A1 ALA 123 HB3 0.02 -0.03 0.07 -0.04 1.41 1.42 1sr3A1 LYS 124 H 0.04 0.69 0.58 -0.55 8.42 9.18 1sr3A1 LYS 124 HA 0.19 0.16 0.74 -0.75 4.32 4.66 1sr3A1 LYS 124 HB2 0.07 0.02 0.13 -0.04 1.87 2.05 1sr3A1 LYS 124 HB3 0.05 -0.02 0.04 -0.04 1.79 1.82 1sr3A1 LYS 124 HG2 0.03 -0.04 -0.07 -0.04 1.46 1.33 1sr3A1 LYS 124 HG3 0.03 0.04 -0.17 -0.04 1.46 1.33 1sr3A1 LYS 124 HD2 0.07 0.01 -0.40 -0.04 1.69 1.32 1sr3A1 LYS 124 HD3 0.06 0.02 -0.03 -0.04 1.68 1.69 1sr3A1 LYS 124 HE2 0.03 0.01 -0.05 -0.04 2.99 2.93 1sr3A1 LYS 124 HE3 0.02 -0.03 -0.11 -0.04 2.99 2.83 1sr3A1 GLU 125 H -0.07 -0.09 0.23 -0.55 8.60 8.13 1sr3A1 GLU 125 HA 0.06 0.20 0.67 -0.75 4.29 4.47 1sr3A1 GLU 125 HB2 0.04 0.06 0.00 -0.04 2.09 2.15 1sr3A1 GLU 125 HB3 0.07 0.11 -0.11 -0.04 1.99 2.02 1sr3A1 GLU 125 HG2 0.00 -0.09 0.03 -0.04 2.34 2.24 1sr3A1 GLU 125 HG3 0.02 0.01 -0.16 -0.04 2.34 2.16 1sr3A1 VAL 126 H -0.17 -0.10 0.19 -0.55 8.24 7.61 1sr3A1 VAL 126 HA -0.06 0.08 0.57 -0.75 4.13 3.96 1sr3A1 VAL 126 HB -0.69 0.24 0.12 -0.04 2.12 1.74 1sr3A1 VAL 126 HG13 -0.16 -0.01 -0.06 -0.04 0.97 0.70 1sr3A1 VAL 126 HG23 -0.34 -0.03 -0.12 -0.04 0.95 0.42 1sr3A1 LEU 127 H 0.05 0.69 0.39 -0.55 8.37 8.96 1sr3A1 LEU 127 HA 0.15 0.19 0.86 -0.75 4.35 4.80 1sr3A1 LEU 127 HB2 0.09 0.01 0.02 -0.04 1.64 1.72 1sr3A1 LEU 127 HB3 0.22 -0.08 -0.02 -0.04 1.64 1.72 1sr3A1 LEU 127 HG 0.08 -0.08 -0.58 -0.04 1.64 1.02 1sr3A1 LEU 127 HD13 0.12 0.01 -0.16 -0.04 0.93 0.86 1sr3A1 LEU 127 HD23 0.20 0.06 -0.06 -0.04 0.89 1.05 1sr3A1 ALA 128 H -0.94 0.17 0.09 -0.55 8.40 7.16 1sr3A1 ALA 128 HA -0.15 0.19 0.53 -0.75 4.34 4.16 1sr3A1 ALA 128 HB3 -0.22 0.04 -0.08 -0.04 1.41 1.11 1sr3A1 LYS 129 H -0.18 0.12 -0.38 -0.55 8.42 7.43 1sr3A1 LYS 129 HA -0.01 0.06 0.15 -0.75 4.32 3.76 1sr3A1 LYS 129 HB2 -0.07 0.17 -0.12 -0.04 1.87 1.81 1sr3A1 LYS 129 HB3 -0.03 -0.04 0.23 -0.04 1.79 1.92 1sr3A1 LYS 129 HG2 0.00 -0.09 -0.12 -0.04 1.46 1.21 1sr3A1 LYS 129 HG3 -0.00 0.11 0.02 -0.04 1.46 1.55 1sr3A1 LYS 129 HD2 0.00 -0.02 0.04 -0.04 1.69 1.67 1sr3A1 LYS 129 HD3 0.04 -0.04 -0.05 -0.04 1.68 1.60 1sr3A1 LYS 129 HE2 0.08 -0.00 -0.05 -0.04 2.99 2.98 1sr3A1 LYS 129 HE3 0.00 -0.00 -0.00 -0.04 2.99 2.95 1sr3A1 HIS 130 H -0.44 -0.06 -0.53 -0.55 8.41 6.83 1sr3A1 HIS 130 HA 0.01 0.17 0.45 -0.75 4.63 4.51 1sr3A1 HIS 130 HB2 0.02 0.02 0.16 -0.04 3.26 3.42 1sr3A1 HIS 130 HB3 0.02 0.08 0.03 -0.04 3.20 3.29 1sr3A1 HIS 130 HD2 0.03 0.08 -0.36 -0.04 6.97 6.68 1sr3A1 HIS 130 HE1 0.04 0.13 0.09 -0.04 7.75 7.96 1sr3A1 ASP 131 H 0.08 0.64 -0.81 -0.55 8.40 7.75 1sr3A1 ASP 131 HA 0.05 0.06 0.30 -0.75 4.63 4.28 1sr3A1 ASP 131 HB2 0.04 -0.01 -0.09 -0.04 2.71 2.61 1sr3A1 ASP 131 HB3 0.05 0.04 0.19 -0.04 2.70 2.94 1sr3A1 GLU 132 H 0.08 0.49 0.12 -0.55 8.60 8.75 1sr3A1 GLU 132 HA 0.02 -0.03 0.30 -0.75 4.29 3.83 1sr3A1 GLU 132 HB2 0.18 -0.03 -0.36 -0.04 2.09 1.84 1sr3A1 GLU 132 HB3 0.11 0.09 -0.06 -0.04 1.99 2.09 1sr3A1 GLU 132 HG2 0.01 -0.03 -0.06 -0.04 2.34 2.21 1sr3A1 GLU 132 HG3 0.16 0.01 -0.09 -0.04 2.34 2.38 1sr3A1 ASN 133 H 0.06 -0.05 0.05 -0.55 8.53 8.04 1sr3A1 ASN 133 HA 0.05 0.22 0.76 -0.75 4.76 5.04 1sr3A1 ASN 133 HB2 0.02 0.05 -0.30 -0.04 2.88 2.60 1sr3A1 ASN 133 HB3 0.02 -0.12 -0.02 -0.04 2.79 2.63 1sr3A1 ASN 133 HD21 0.01 -0.06 -0.14 -0.04 7.03 6.80 1sr3A1 ASN 133 HD22 0.01 0.01 -0.11 -0.04 7.74 7.62 1sr3A1 TYR 134 H 0.06 -0.04 0.10 -0.55 8.29 7.85 1sr3A1 TYR 134 HA -0.00 -0.05 0.38 -0.75 4.56 4.14 1sr3A1 TYR 134 HB2 0.01 -0.09 -0.10 -0.04 3.06 2.85 1sr3A1 TYR 134 HB3 0.01 0.18 0.24 -0.04 2.98 3.37 1sr3A1 TYR 134 HD2 0.01 -0.05 -0.30 -0.04 7.15 6.77 1sr3A1 TYR 134 HE2 0.01 -0.03 -0.06 -0.04 6.85 6.73 1sr3A1 THR 135 H -0.24 0.05 0.09 -0.55 8.28 7.63 1sr3A1 THR 135 HA 0.01 0.15 0.57 -0.75 4.39 4.37 1sr3A1 THR 135 HB -0.14 -0.03 0.13 -0.04 4.32 4.24 1sr3A1 THR 135 HG23 -0.03 0.05 -0.05 -0.04 1.22 1.14 1sr3A1 PRO 136 HA 0.23 0.14 0.40 -0.51 4.44 4.69 1sr3A1 PRO 136 HB2 0.06 -0.08 0.06 -0.04 2.28 2.28 1sr3A1 PRO 136 HB3 0.10 0.08 0.08 -0.04 2.02 2.23 1sr3A1 PRO 136 HG2 0.04 -0.01 -0.15 -0.04 2.03 1.86 1sr3A1 PRO 136 HG3 0.05 0.08 0.02 -0.04 2.03 2.13 1sr3A1 PRO 136 HD2 0.03 0.04 0.15 -0.04 3.68 3.86 1sr3A1 PRO 136 HD3 0.08 0.31 0.20 -0.04 3.65 4.20 1sr3A1 PRO 137 HA 0.02 0.09 0.55 -0.51 4.44 4.60 1sr3A1 PRO 137 HB2 0.03 0.05 -0.04 -0.04 2.28 2.28 1sr3A1 PRO 137 HB3 0.03 0.05 0.06 -0.04 2.02 2.12 1sr3A1 PRO 137 HG2 0.04 0.07 0.08 -0.04 2.03 2.18 1sr3A1 PRO 137 HG3 0.07 0.07 0.07 -0.04 2.03 2.20 1sr3A1 PRO 137 HD2 0.06 0.09 0.20 -0.04 3.68 3.99 1sr3A1 PRO 137 HD3 0.13 0.17 0.18 -0.04 3.65 4.09 1sr3A1 GLU 138 H 0.03 0.18 -0.16 -0.55 8.60 8.10 1sr3A1 GLU 138 HA 0.01 0.14 0.10 -0.75 4.29 3.78 1sr3A1 GLU 138 HB2 0.02 -0.03 0.12 -0.04 2.09 2.16 1sr3A1 GLU 138 HB3 0.01 0.05 0.14 -0.04 1.99 2.15 1sr3A1 GLU 138 HG2 0.01 0.14 0.03 -0.04 2.34 2.49 1sr3A1 GLU 138 HG3 0.02 -0.06 0.03 -0.04 2.34 2.29 1sr3A1 VAL 139 H 0.01 0.52 -0.11 -0.55 8.24 8.11 1sr3A1 VAL 139 HA 0.00 0.08 0.32 -0.75 4.13 3.77 1sr3A1 VAL 139 HB 0.01 0.14 0.02 -0.04 2.12 2.24 1sr3A1 VAL 139 HG13 0.00 -0.06 -0.36 -0.04 0.97 0.51 1sr3A1 VAL 139 HG23 -0.00 -0.00 -0.11 -0.04 0.95 0.79 1sr3A1 GLU 140 H -0.00 0.27 0.05 -0.55 8.60 8.36 1sr3A1 GLU 140 HA -0.01 0.09 0.25 -0.75 4.29 3.86 1sr3A1 GLU 140 HB2 -0.03 0.07 0.11 -0.04 2.09 2.20 1sr3A1 GLU 140 HB3 -0.01 -0.04 0.19 -0.04 1.99 2.09 1sr3A1 GLU 140 HG2 -0.02 0.02 -0.13 -0.04 2.34 2.17 1sr3A1 GLU 140 HG3 -0.03 -0.01 0.03 -0.04 2.34 2.30 1sr3A1 LYS 141 H -0.00 0.17 0.12 -0.55 8.42 8.16 1sr3A1 LYS 141 HA -0.00 0.19 0.62 -0.75 4.32 4.38 1sr3A1 LYS 141 HB2 -0.00 0.10 -0.19 -0.04 1.87 1.73 1sr3A1 LYS 141 HB3 -0.00 -0.02 0.00 -0.04 1.79 1.73 1sr3A1 LYS 141 HG2 -0.00 0.02 0.16 -0.04 1.46 1.61 1sr3A1 LYS 141 HG3 -0.00 0.00 0.06 -0.04 1.46 1.48 1sr3A1 LYS 141 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 1sr3A1 LYS 141 HD3 0.00 -0.01 0.03 -0.04 1.68 1.66 1sr3A1 LYS 141 HE2 0.00 0.01 0.13 -0.04 2.99 3.09 1sr3A1 LYS 141 HE3 0.00 -0.00 0.05 -0.04 2.99 3.00 1sr3A1 ALA 142 H 0.00 0.07 -0.06 -0.55 8.40 7.87 1sr3A1 ALA 142 HA 0.00 0.22 0.53 -0.75 4.34 4.34 1sr3A1 ALA 142 HB3 0.01 0.02 -0.09 -0.04 1.41 1.31 1sr3A1 MET 143 H 0.00 0.26 -0.26 -0.55 8.47 7.92 1sr3A1 MET 143 HA 0.00 0.20 0.36 -0.75 4.52 4.33 1sr3A1 MET 143 HB2 0.00 0.05 -0.03 -0.04 2.15 2.13 1sr3A1 MET 143 HB3 0.00 0.02 -0.02 -0.04 2.03 2.00 1sr3A1 MET 143 HG2 0.00 -0.08 -0.31 -0.04 2.63 2.20 1sr3A1 MET 143 HG3 0.00 0.13 -0.02 -0.04 2.56 2.63 1sr3A1 MET 143 HE3 0.01 0.00 0.01 -0.04 2.10 2.07