============================================================================= 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 0.532 -5.932 -3.577 -99.200 -91.000 TYR 9 0.840 -3.666 -9.741 2.147 -99.200 -91.000 TYR 16 0.840 -15.708 -8.040 -3.287 -99.200 -91.000 PHE 53 1.000 -3.129 6.810 -0.689 -99.200 -91.000 TYR 56 0.840 -10.980 3.569 -8.010 -99.200 -91.000 TYR 66 0.840 3.366 8.177 3.159 -99.200 -91.000 PHE 74 1.000 -0.887 9.106 -3.943 -99.200 -91.000 HIS 91 0.900 -6.940 3.572 8.369 -99.200 -91.000 HIS 101 0.900 7.757 5.269 -8.027 -99.200 -91.000 TYR 105 0.840 16.463 -5.342 -1.610 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sr3A5 LEU 30 HA -0.01 -0.10 0.23 -0.75 4.35 3.70 1sr3A5 LEU 30 HB2 -0.01 -0.03 0.05 -0.04 1.64 1.61 1sr3A5 LEU 30 HB3 -0.01 -0.01 0.05 -0.04 1.64 1.63 1sr3A5 LEU 30 HG -0.01 0.11 -0.04 -0.04 1.64 1.66 1sr3A5 LEU 30 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.89 1sr3A5 LEU 30 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 1sr3A5 ARG 31 H -0.02 0.04 0.10 -0.55 8.46 8.03 1sr3A5 ARG 31 HA -0.03 0.10 0.67 -0.75 4.34 4.33 1sr3A5 ARG 31 HB2 -0.03 -0.05 0.11 -0.04 1.90 1.89 1sr3A5 ARG 31 HB3 -0.04 0.01 -0.08 -0.04 1.80 1.64 1sr3A5 ARG 31 HG2 -0.04 -0.03 0.02 -0.04 1.67 1.58 1sr3A5 ARG 31 HG3 -0.03 0.04 0.09 -0.04 1.67 1.73 1sr3A5 ARG 31 HD2 -0.02 0.04 -0.06 -0.04 3.22 3.14 1sr3A5 ARG 31 HD3 -0.02 -0.03 0.02 -0.04 3.22 3.14 1sr3A5 SER 32 H -0.03 0.35 0.25 -0.55 8.46 8.48 1sr3A5 SER 32 HA -0.04 0.04 0.20 -0.75 4.49 3.94 1sr3A5 SER 32 HB2 -0.03 0.02 0.15 -0.04 3.95 4.05 1sr3A5 SER 32 HB3 -0.03 0.11 0.14 -0.04 3.93 4.11 1sr3A5 ASN 33 H -0.03 0.32 0.16 -0.55 8.53 8.44 1sr3A5 ASN 33 HA -0.04 0.10 0.26 -0.75 4.76 4.32 1sr3A5 ASN 33 HB2 -0.05 0.02 -0.04 -0.04 2.88 2.77 1sr3A5 ASN 33 HB3 -0.04 0.11 0.16 -0.04 2.79 2.98 1sr3A5 ASN 33 HD21 -0.05 -0.04 0.11 -0.04 7.03 7.01 1sr3A5 ASN 33 HD22 -0.08 -0.03 0.05 -0.04 7.74 7.64 1sr3A5 ILE 34 H -0.02 0.16 0.13 -0.55 8.25 7.96 1sr3A5 ILE 34 HA -0.00 0.10 0.78 -0.75 4.18 4.29 1sr3A5 ILE 34 HB -0.01 0.03 0.05 -0.04 1.89 1.92 1sr3A5 ILE 34 HG12 -0.03 0.02 0.01 -0.04 1.49 1.45 1sr3A5 ILE 34 HG13 -0.03 -0.05 -0.07 -0.04 1.21 1.03 1sr3A5 ILE 34 HG23 -0.01 0.01 -0.00 -0.04 0.93 0.89 1sr3A5 ILE 34 HD13 -0.05 0.01 -0.01 -0.04 0.88 0.79 1sr3A5 ASP 35 H 0.02 0.07 0.06 -0.55 8.40 8.00 1sr3A5 ASP 35 HA 0.04 -0.08 0.39 -0.75 4.63 4.23 1sr3A5 ASP 35 HB2 0.07 0.14 0.03 -0.04 2.71 2.91 1sr3A5 ASP 35 HB3 0.07 0.03 -0.00 -0.04 2.70 2.76 1sr3A5 LEU 36 H 0.06 0.06 0.10 -0.55 8.37 8.04 1sr3A5 LEU 36 HA 0.00 0.07 0.25 -0.75 4.35 3.91 1sr3A5 LEU 36 HB2 0.09 0.02 0.15 -0.04 1.64 1.86 1sr3A5 LEU 36 HB3 0.15 0.01 -0.09 -0.04 1.64 1.67 1sr3A5 LEU 36 HG 0.01 -0.01 0.03 -0.04 1.64 1.64 1sr3A5 LEU 36 HD13 0.13 0.01 -0.01 -0.04 0.93 1.01 1sr3A5 LEU 36 HD23 -0.20 0.02 -0.00 -0.04 0.89 0.67 1sr3A5 PHE 37 H -0.17 0.18 0.17 -0.55 8.34 7.97 1sr3A5 PHE 37 HA 0.06 0.24 0.93 -0.75 4.62 5.10 1sr3A5 PHE 37 HB2 -0.03 0.19 -0.28 -0.04 3.15 2.99 1sr3A5 PHE 37 HB3 -0.08 -0.06 -0.02 -0.04 3.06 2.86 1sr3A5 PHE 37 HD2 -0.00 0.00 -0.20 -0.04 7.28 7.04 1sr3A5 PHE 37 HE2 0.01 -0.02 -0.03 -0.04 7.38 7.29 1sr3A5 PHE 37 HZ 0.00 -0.04 -0.07 -0.04 7.32 7.17 1sr3A5 TYR 38 H -0.22 0.57 0.36 -0.55 8.29 8.45 1sr3A5 TYR 38 HA 0.09 0.09 0.72 -0.75 4.56 4.71 1sr3A5 TYR 38 HB2 -0.09 0.07 -0.07 -0.04 3.06 2.93 1sr3A5 TYR 38 HB3 -0.00 -0.12 0.01 -0.04 2.98 2.82 1sr3A5 TYR 38 HD2 -0.02 0.07 -0.18 -0.04 7.15 6.97 1sr3A5 TYR 38 HE2 0.01 0.04 -0.20 -0.04 6.85 6.66 1sr3A5 THR 39 H 0.16 0.08 0.20 -0.55 8.28 8.17 1sr3A5 THR 39 HA 0.03 0.19 0.74 -0.75 4.39 4.59 1sr3A5 THR 39 HB 0.05 0.19 0.24 -0.04 4.32 4.76 1sr3A5 THR 39 HG23 0.18 0.03 -0.11 -0.04 1.22 1.28 1sr3A5 PRO 40 HA 0.04 0.14 0.23 -0.51 4.44 4.34 1sr3A5 PRO 40 HB2 0.06 0.17 -0.06 -0.04 2.28 2.40 1sr3A5 PRO 40 HB3 0.05 0.18 -0.03 -0.04 2.02 2.19 1sr3A5 PRO 40 HG2 -0.03 0.01 -0.26 -0.04 2.03 1.72 1sr3A5 PRO 40 HG3 -0.01 0.00 -0.33 -0.04 2.03 1.65 1sr3A5 PRO 40 HD2 0.02 0.38 0.22 -0.04 3.68 4.25 1sr3A5 PRO 40 HD3 0.01 0.10 -0.21 -0.04 3.65 3.51 1sr3A5 GLY 41 H 0.04 -0.06 -0.55 -0.55 8.43 7.31 1sr3A5 GLY 41 HA2 0.14 0.24 0.85 -0.51 4.01 4.73 1sr3A5 GLY 41 HA3 -0.09 0.08 0.27 -0.51 4.01 3.77 1sr3A5 GLU 42 H 0.08 0.02 0.05 -0.55 8.60 8.20 1sr3A5 GLU 42 HA 0.15 0.20 0.02 -0.75 4.29 3.91 1sr3A5 GLU 42 HB2 0.18 -0.01 -0.11 -0.04 2.09 2.10 1sr3A5 GLU 42 HB3 0.09 0.18 0.05 -0.04 1.99 2.27 1sr3A5 GLU 42 HG2 0.09 -0.04 0.14 -0.04 2.34 2.49 1sr3A5 GLU 42 HG3 0.21 -0.19 0.17 -0.04 2.34 2.49 1sr3A5 ILE 43 H 0.09 0.14 -0.56 -0.55 8.25 7.38 1sr3A5 ILE 43 HA -0.03 0.15 0.71 -0.75 4.18 4.25 1sr3A5 ILE 43 HB -0.01 0.05 -0.09 -0.04 1.89 1.79 1sr3A5 ILE 43 HG12 -0.26 0.01 -0.15 -0.04 1.49 1.05 1sr3A5 ILE 43 HG13 0.00 0.03 -0.11 -0.04 1.21 1.10 1sr3A5 ILE 43 HG23 -0.10 0.01 -0.06 -0.04 0.93 0.75 1sr3A5 ILE 43 HD13 -0.19 0.01 -0.24 -0.04 0.88 0.42 1sr3A5 LEU 44 H 0.15 0.25 -0.19 -0.55 8.37 8.04 1sr3A5 LEU 44 HA 0.00 0.16 0.77 -0.75 4.35 4.52 1sr3A5 LEU 44 HB2 0.03 0.03 0.01 -0.04 1.64 1.67 1sr3A5 LEU 44 HB3 -0.04 0.01 0.07 -0.04 1.64 1.64 1sr3A5 LEU 44 HG 0.19 -0.04 0.02 -0.04 1.64 1.76 1sr3A5 LEU 44 HD13 0.17 -0.00 0.10 -0.04 0.93 1.15 1sr3A5 LEU 44 HD23 0.04 0.02 -0.12 -0.04 0.89 0.79 1sr3A5 TYR 45 H 0.36 0.54 0.20 -0.55 8.29 8.85 1sr3A5 TYR 45 HA 0.02 0.10 0.42 -0.75 4.56 4.35 1sr3A5 TYR 45 HB2 0.03 -0.07 -0.06 -0.04 3.06 2.92 1sr3A5 TYR 45 HB3 0.03 0.06 0.02 -0.04 2.98 3.05 1sr3A5 TYR 45 HD2 0.02 0.06 0.07 -0.04 7.15 7.26 1sr3A5 TYR 45 HE2 0.02 0.01 -0.12 -0.04 6.85 6.73 1sr3A5 GLY 46 H 0.16 -0.07 -0.29 -0.55 8.43 7.69 1sr3A5 GLY 46 HA2 0.10 0.00 0.25 -0.51 4.01 3.86 1sr3A5 GLY 46 HA3 0.09 0.18 0.63 -0.51 4.01 4.40 1sr3A5 LYS 47 H 0.15 0.40 0.17 -0.55 8.42 8.58 1sr3A5 LYS 47 HA 0.14 -0.11 0.40 -0.75 4.32 4.00 1sr3A5 LYS 47 HB2 0.25 0.12 0.13 -0.04 1.87 2.33 1sr3A5 LYS 47 HB3 0.07 -0.19 0.10 -0.04 1.79 1.74 1sr3A5 LYS 47 HG2 -0.05 -0.06 -0.22 -0.04 1.46 1.09 1sr3A5 LYS 47 HG3 -0.14 -0.01 0.08 -0.04 1.46 1.35 1sr3A5 LYS 47 HD2 -0.47 0.02 -0.06 -0.04 1.69 1.14 1sr3A5 LYS 47 HD3 -0.09 -0.04 -0.08 -0.04 1.68 1.43 1sr3A5 LYS 47 HE2 -0.56 0.23 0.08 -0.04 2.99 2.70 1sr3A5 LYS 47 HE3 -0.25 -0.04 -0.01 -0.04 2.99 2.64 1sr3A5 ARG 48 H 0.04 0.06 0.17 -0.55 8.46 8.17 1sr3A5 ARG 48 HA 0.03 0.04 0.22 -0.75 4.34 3.87 1sr3A5 ARG 48 HB2 -0.01 -0.07 0.17 -0.04 1.90 1.95 1sr3A5 ARG 48 HB3 -0.00 0.06 -0.05 -0.04 1.80 1.77 1sr3A5 ARG 48 HG2 0.01 -0.02 0.08 -0.04 1.67 1.69 1sr3A5 ARG 48 HG3 -0.00 -0.02 0.10 -0.04 1.67 1.71 1sr3A5 ARG 48 HD2 -0.02 0.02 -0.00 -0.04 3.22 3.17 1sr3A5 ARG 48 HD3 -0.02 0.02 0.00 -0.04 3.22 3.18 1sr3A5 GLU 49 H 0.01 -0.02 0.27 -0.55 8.60 8.31 1sr3A5 GLU 49 HA 0.02 0.13 0.77 -0.75 4.29 4.46 1sr3A5 GLU 49 HB2 0.01 -0.13 0.24 -0.04 2.09 2.17 1sr3A5 GLU 49 HB3 0.01 0.05 0.11 -0.04 1.99 2.12 1sr3A5 GLU 49 HG2 0.00 0.02 0.05 -0.04 2.34 2.38 1sr3A5 GLU 49 HG3 0.00 0.05 0.03 -0.04 2.34 2.38 1sr3A5 THR 50 H 0.02 -0.02 0.12 -0.55 8.28 7.85 1sr3A5 THR 50 HA 0.04 0.17 0.33 -0.75 4.39 4.17 1sr3A5 THR 50 HB 0.03 0.21 -0.08 -0.04 4.32 4.44 1sr3A5 THR 50 HG23 0.02 -0.03 -0.13 -0.04 1.22 1.04 1sr3A5 GLN 51 H 0.03 0.23 0.11 -0.55 8.47 8.28 1sr3A5 GLN 51 HA 0.02 0.09 0.11 -0.75 4.36 3.82 1sr3A5 GLN 51 HB2 0.01 0.04 0.08 -0.04 2.15 2.23 1sr3A5 GLN 51 HB3 0.00 -0.05 0.10 -0.04 2.02 2.03 1sr3A5 GLN 51 HG2 0.01 0.00 0.02 -0.04 2.40 2.39 1sr3A5 GLN 51 HG3 -0.02 0.02 -0.06 -0.04 2.39 2.29 1sr3A5 GLN 51 HE21 0.01 0.45 -0.12 -0.04 6.97 7.27 1sr3A5 GLN 51 HE22 -0.01 -0.14 0.05 -0.04 7.69 7.55 1sr3A5 GLN 52 H 0.06 0.17 -0.09 -0.55 8.47 8.07 1sr3A5 GLN 52 HA 0.05 0.11 0.09 -0.75 4.36 3.85 1sr3A5 GLN 52 HB2 0.07 0.03 0.16 -0.04 2.15 2.36 1sr3A5 GLN 52 HB3 0.05 0.16 0.40 -0.04 2.02 2.58 1sr3A5 GLN 52 HG2 0.06 -0.01 -0.04 -0.04 2.40 2.37 1sr3A5 GLN 52 HG3 0.05 0.01 -0.45 -0.04 2.39 1.96 1sr3A5 GLN 52 HE21 0.01 0.01 -0.17 -0.04 6.97 6.78 1sr3A5 GLN 52 HE22 0.02 -0.04 -0.16 -0.04 7.69 7.48 1sr3A5 MET 53 H 0.06 0.19 0.11 -0.55 8.47 8.29 1sr3A5 MET 53 HA 0.08 0.14 0.77 -0.75 4.52 4.76 1sr3A5 MET 53 HB2 0.02 -0.06 0.07 -0.04 2.15 2.14 1sr3A5 MET 53 HB3 -0.01 0.14 -0.09 -0.04 2.03 2.03 1sr3A5 MET 53 HG2 0.05 -0.05 -0.07 -0.04 2.63 2.52 1sr3A5 MET 53 HG3 0.02 -0.01 -0.05 -0.04 2.56 2.48 1sr3A5 MET 53 HE3 0.03 0.01 -0.40 -0.04 2.10 1.70 1sr3A5 PRO 54 HA -0.06 0.01 0.34 -0.51 4.44 4.22 1sr3A5 PRO 54 HB2 -0.37 0.08 -0.18 -0.04 2.28 1.77 1sr3A5 PRO 54 HB3 -1.29 -0.01 -0.05 -0.04 2.02 0.63 1sr3A5 PRO 54 HG2 -0.25 0.06 0.03 -0.04 2.03 1.83 1sr3A5 PRO 54 HG3 -0.58 -0.03 -0.01 -0.04 2.03 1.36 1sr3A5 PRO 54 HD2 -0.10 0.17 0.21 -0.04 3.68 3.92 1sr3A5 PRO 54 HD3 -0.19 0.13 0.15 -0.04 3.65 3.69 1sr3A5 GLU 55 H -0.02 0.11 0.15 -0.55 8.60 8.28 1sr3A5 GLU 55 HA -0.03 0.13 0.53 -0.75 4.29 4.18 1sr3A5 GLU 55 HB2 0.00 0.10 0.11 -0.04 2.09 2.26 1sr3A5 GLU 55 HB3 0.01 0.01 0.18 -0.04 1.99 2.15 1sr3A5 GLU 55 HG2 -0.01 -0.15 -0.15 -0.04 2.34 1.98 1sr3A5 GLU 55 HG3 -0.01 0.02 0.02 -0.04 2.34 2.34 1sr3A5 VAL 56 H -0.03 0.19 0.17 -0.55 8.24 8.01 1sr3A5 VAL 56 HA -0.06 0.08 0.28 -0.75 4.13 3.67 1sr3A5 VAL 56 HB -0.04 0.04 0.07 -0.04 2.12 2.15 1sr3A5 VAL 56 HG13 -0.02 -0.00 0.00 -0.04 0.97 0.90 1sr3A5 VAL 56 HG23 -0.04 -0.01 -0.13 -0.04 0.95 0.74 1sr3A5 GLY 57 H -0.03 -0.07 -0.48 -0.55 8.43 7.30 1sr3A5 GLY 57 HA2 -0.03 0.22 0.71 -0.51 4.01 4.41 1sr3A5 GLY 57 HA3 -0.02 -0.04 0.27 -0.51 4.01 3.71 1sr3A5 GLN 58 H -0.03 0.45 -0.25 -0.55 8.47 8.09 1sr3A5 GLN 58 HA -0.01 0.19 0.80 -0.75 4.36 4.59 1sr3A5 GLN 58 HB2 0.01 -0.02 0.15 -0.04 2.15 2.25 1sr3A5 GLN 58 HB3 0.00 -0.09 -0.02 -0.04 2.02 1.86 1sr3A5 GLN 58 HG2 -0.01 -0.18 0.12 -0.04 2.40 2.28 1sr3A5 GLN 58 HG3 -0.02 0.02 -0.31 -0.04 2.39 2.04 1sr3A5 GLN 58 HE21 0.04 -0.07 -0.10 -0.04 6.97 6.79 1sr3A5 GLN 58 HE22 0.23 -0.03 -0.03 -0.04 7.69 7.82 1sr3A5 ARG 59 H 0.01 0.10 0.22 -0.55 8.46 8.23 1sr3A5 ARG 59 HA -0.01 0.23 1.03 -0.75 4.34 4.84 1sr3A5 ARG 59 HB2 0.01 0.13 0.19 -0.04 1.90 2.19 1sr3A5 ARG 59 HB3 0.00 -0.02 0.15 -0.04 1.80 1.90 1sr3A5 ARG 59 HG2 0.02 -0.06 0.16 -0.04 1.67 1.76 1sr3A5 ARG 59 HG3 0.03 -0.04 -0.03 -0.04 1.67 1.59 1sr3A5 ARG 59 HD2 0.03 -0.04 0.01 -0.04 3.22 3.18 1sr3A5 ARG 59 HD3 0.02 0.05 0.03 -0.04 3.22 3.28 1sr3A5 LEU 60 H -0.01 0.43 0.14 -0.55 8.37 8.39 1sr3A5 LEU 60 HA 0.07 0.11 0.28 -0.75 4.35 4.06 1sr3A5 LEU 60 HB2 0.23 0.01 -0.03 -0.04 1.64 1.81 1sr3A5 LEU 60 HB3 0.16 0.08 -0.02 -0.04 1.64 1.83 1sr3A5 LEU 60 HG -0.30 -0.03 -0.24 -0.04 1.64 1.02 1sr3A5 LEU 60 HD13 -0.10 -0.01 -0.44 -0.04 0.93 0.34 1sr3A5 LEU 60 HD23 -0.12 -0.00 -0.47 -0.04 0.89 0.25 1sr3A5 ARG 61 H 0.03 0.47 0.22 -0.55 8.46 8.63 1sr3A5 ARG 61 HA -0.13 0.06 0.87 -0.75 4.34 4.39 1sr3A5 ARG 61 HB2 -0.24 0.05 0.11 -0.04 1.90 1.78 1sr3A5 ARG 61 HB3 -0.03 -0.09 0.20 -0.04 1.80 1.84 1sr3A5 ARG 61 HG2 0.08 -0.08 -0.08 -0.04 1.67 1.54 1sr3A5 ARG 61 HG3 0.16 0.06 0.02 -0.04 1.67 1.87 1sr3A5 ARG 61 HD2 0.35 -0.04 -0.07 -0.04 3.22 3.42 1sr3A5 ARG 61 HD3 0.13 -0.07 -0.08 -0.04 3.22 3.17 1sr3A5 VAL 62 H -0.30 0.66 0.27 -0.55 8.24 8.33 1sr3A5 VAL 62 HA -0.51 0.29 0.76 -0.75 4.13 3.91 1sr3A5 VAL 62 HB -0.14 -0.05 -0.14 -0.04 2.12 1.75 1sr3A5 VAL 62 HG13 -0.06 -0.03 -0.40 -0.04 0.97 0.45 1sr3A5 VAL 62 HG23 -0.11 0.01 -0.46 -0.04 0.95 0.34 1sr3A5 GLY 63 H -0.16 0.46 0.34 -0.55 8.43 8.52 1sr3A5 GLY 63 HA2 0.10 0.22 1.00 -0.51 4.01 4.81 1sr3A5 GLY 63 HA3 0.38 0.03 0.46 -0.51 4.01 4.37 1sr3A5 GLY 64 H 0.06 0.52 0.27 -0.55 8.43 8.73 1sr3A5 GLY 64 HA2 -0.03 0.09 0.56 -0.51 4.01 4.12 1sr3A5 GLY 64 HA3 -0.01 -0.00 0.24 -0.51 4.01 3.73 1sr3A5 MET 65 H -0.25 0.60 0.34 -0.55 8.47 8.61 1sr3A5 MET 65 HA -0.11 0.25 0.83 -0.75 4.52 4.73 1sr3A5 MET 65 HB2 -0.31 -0.07 0.05 -0.04 2.15 1.79 1sr3A5 MET 65 HB3 -0.83 0.01 0.07 -0.04 2.03 1.23 1sr3A5 MET 65 HG2 -0.06 0.05 -0.20 -0.04 2.63 2.37 1sr3A5 MET 65 HG3 -0.11 -0.07 -0.60 -0.04 2.56 1.73 1sr3A5 MET 65 HE3 -0.10 -0.02 -0.05 -0.04 2.10 1.88 1sr3A5 VAL 66 H -0.10 0.56 0.37 -0.55 8.24 8.53 1sr3A5 VAL 66 HA 0.20 0.16 0.65 -0.75 4.13 4.38 1sr3A5 VAL 66 HB -0.28 -0.01 0.32 -0.04 2.12 2.11 1sr3A5 VAL 66 HG13 -0.13 0.02 -0.08 -0.04 0.97 0.74 1sr3A5 VAL 66 HG23 -0.62 0.00 0.00 -0.04 0.95 0.29 1sr3A5 MET 67 H 0.25 0.50 0.29 -0.55 8.47 8.97 1sr3A5 MET 67 HA 0.09 0.12 0.56 -0.75 4.52 4.53 1sr3A5 MET 67 HB2 0.12 -0.07 -0.01 -0.04 2.15 2.15 1sr3A5 MET 67 HB3 0.00 0.18 -0.23 -0.04 2.03 1.94 1sr3A5 MET 67 HG2 -0.46 0.04 0.02 -0.04 2.63 2.19 1sr3A5 MET 67 HG3 -0.13 -0.07 -0.08 -0.04 2.56 2.23 1sr3A5 MET 67 HE3 0.04 -0.03 -0.11 -0.04 2.10 1.96 1sr3A5 PRO 68 HA 0.01 0.01 0.69 -0.51 4.44 4.64 1sr3A5 PRO 68 HB2 -0.01 0.04 -0.01 -0.04 2.28 2.26 1sr3A5 PRO 68 HB3 -0.00 0.07 0.06 -0.04 2.02 2.11 1sr3A5 PRO 68 HG2 -0.05 0.04 0.06 -0.04 2.03 2.04 1sr3A5 PRO 68 HG3 -0.03 0.06 0.04 -0.04 2.03 2.07 1sr3A5 PRO 68 HD2 -0.11 0.09 0.18 -0.04 3.68 3.80 1sr3A5 PRO 68 HD3 -0.03 0.17 0.17 -0.04 3.65 3.93 1sr3A5 GLY 69 H 0.02 0.10 0.15 -0.55 8.43 8.15 1sr3A5 GLY 69 HA2 0.03 0.03 0.30 -0.51 4.01 3.86 1sr3A5 GLY 69 HA3 0.01 0.11 0.53 -0.51 4.01 4.16 1sr3A5 SER 70 H 0.07 -0.08 0.01 -0.55 8.46 7.92 1sr3A5 SER 70 HA 0.07 0.18 0.23 -0.75 4.49 4.21 1sr3A5 SER 70 HB2 0.18 -0.07 0.04 -0.04 3.95 4.05 1sr3A5 SER 70 HB3 0.12 -0.03 0.03 -0.04 3.93 4.00 1sr3A5 VAL 71 H 0.13 0.01 0.17 -0.55 8.24 7.99 1sr3A5 VAL 71 HA 0.26 0.29 0.82 -0.75 4.13 4.75 1sr3A5 VAL 71 HB 0.24 -0.04 0.12 -0.04 2.12 2.40 1sr3A5 VAL 71 HG13 0.13 0.01 0.14 -0.04 0.97 1.20 1sr3A5 VAL 71 HG23 0.12 0.01 -0.06 -0.04 0.95 0.98 1sr3A5 GLN 72 H 0.14 0.55 0.35 -0.55 8.47 8.97 1sr3A5 GLN 72 HA 0.06 0.08 0.34 -0.75 4.36 4.08 1sr3A5 GLN 72 HB2 0.07 -0.20 0.19 -0.04 2.15 2.16 1sr3A5 GLN 72 HB3 0.04 0.00 0.17 -0.04 2.02 2.19 1sr3A5 GLN 72 HG2 0.05 -0.02 -0.09 -0.04 2.40 2.30 1sr3A5 GLN 72 HG3 0.08 0.18 0.08 -0.04 2.39 2.68 1sr3A5 GLN 72 HE21 0.02 0.01 0.01 -0.04 6.97 6.97 1sr3A5 GLN 72 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 1sr3A5 ARG 73 H 0.07 0.34 -0.63 -0.55 8.46 7.69 1sr3A5 ARG 73 HA 0.03 0.13 0.62 -0.75 4.34 4.36 1sr3A5 ARG 73 HB2 0.01 0.10 -0.08 -0.04 1.90 1.90 1sr3A5 ARG 73 HB3 0.01 -0.04 0.03 -0.04 1.80 1.76 1sr3A5 ARG 73 HG2 0.07 -0.02 -0.02 -0.04 1.67 1.66 1sr3A5 ARG 73 HG3 0.04 -0.01 0.04 -0.04 1.67 1.71 1sr3A5 ARG 73 HD2 0.04 0.04 -0.04 -0.04 3.22 3.22 1sr3A5 ARG 73 HD3 0.08 -0.04 0.00 -0.04 3.22 3.23 1sr3A5 ASP 74 H -0.00 0.41 0.23 -0.55 8.40 8.49 1sr3A5 ASP 74 HA 0.01 0.18 0.65 -0.75 4.63 4.72 1sr3A5 ASP 74 HB2 -0.00 0.14 0.05 -0.04 2.71 2.86 1sr3A5 ASP 74 HB3 -0.01 -0.05 0.12 -0.04 2.70 2.72 1sr3A5 PRO 75 HA 0.00 0.17 0.71 -0.51 4.44 4.81 1sr3A5 PRO 75 HB2 0.00 0.01 0.05 -0.04 2.28 2.31 1sr3A5 PRO 75 HB3 0.01 0.04 0.12 -0.04 2.02 2.15 1sr3A5 PRO 75 HG2 0.00 -0.01 0.05 -0.04 2.03 2.04 1sr3A5 PRO 75 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 1sr3A5 PRO 75 HD2 0.01 0.05 0.28 -0.04 3.68 3.97 1sr3A5 PRO 75 HD3 0.01 0.26 0.17 -0.04 3.65 4.05 1sr3A5 ASN 76 H -0.00 0.03 -0.13 -0.55 8.53 7.89 1sr3A5 ASN 76 HA -0.01 0.17 0.68 -0.75 4.76 4.85 1sr3A5 ASN 76 HB2 -0.00 -0.02 0.02 -0.04 2.88 2.84 1sr3A5 ASN 76 HB3 -0.01 -0.00 0.07 -0.04 2.79 2.81 1sr3A5 ASN 76 HD21 -0.00 -0.00 -0.01 -0.04 7.03 6.98 1sr3A5 ASN 76 HD22 0.00 0.01 -0.03 -0.04 7.74 7.68 1sr3A5 SER 77 H -0.01 0.19 -0.12 -0.55 8.46 7.98 1sr3A5 SER 77 HA -0.03 0.15 0.59 -0.75 4.49 4.45 1sr3A5 SER 77 HB2 -0.02 0.00 -0.02 -0.04 3.95 3.87 1sr3A5 SER 77 HB3 -0.03 -0.16 0.14 -0.04 3.93 3.85 1sr3A5 LEU 78 H -0.05 0.12 0.14 -0.55 8.37 8.03 1sr3A5 LEU 78 HA -0.08 0.28 0.73 -0.75 4.35 4.53 1sr3A5 LEU 78 HB2 -0.11 -0.02 -0.03 -0.04 1.64 1.44 1sr3A5 LEU 78 HB3 -0.17 -0.03 -0.04 -0.04 1.64 1.36 1sr3A5 LEU 78 HG -0.05 -0.04 -0.10 -0.04 1.64 1.40 1sr3A5 LEU 78 HD13 -0.06 -0.01 -0.08 -0.04 0.93 0.74 1sr3A5 LEU 78 HD23 -0.05 0.04 -0.18 -0.04 0.89 0.65 1sr3A5 LYS 79 H -0.06 -0.07 -0.09 -0.55 8.42 7.65 1sr3A5 LYS 79 HA -0.08 0.13 0.64 -0.75 4.32 4.25 1sr3A5 LYS 79 HB2 -0.03 -0.10 0.12 -0.04 1.87 1.82 1sr3A5 LYS 79 HB3 -0.01 0.05 -0.03 -0.04 1.79 1.76 1sr3A5 LYS 79 HG2 -0.04 -0.01 0.09 -0.04 1.46 1.45 1sr3A5 LYS 79 HG3 -0.02 -0.02 0.03 -0.04 1.46 1.41 1sr3A5 LYS 79 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.60 1sr3A5 LYS 79 HD3 0.00 0.22 0.07 -0.04 1.68 1.93 1sr3A5 LYS 79 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1sr3A5 LYS 79 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 1sr3A5 VAL 80 H 0.00 0.61 0.20 -0.55 8.24 8.50 1sr3A5 VAL 80 HA 0.06 0.15 0.22 -0.75 4.13 3.80 1sr3A5 VAL 80 HB 0.02 0.10 -0.07 -0.04 2.12 2.12 1sr3A5 VAL 80 HG13 0.10 -0.01 -0.18 -0.04 0.97 0.83 1sr3A5 VAL 80 HG23 0.13 -0.03 -0.27 -0.04 0.95 0.74 1sr3A5 THR 81 H 0.11 0.20 0.08 -0.55 8.28 8.11 1sr3A5 THR 81 HA 0.12 0.17 1.03 -0.75 4.39 4.96 1sr3A5 THR 81 HB 0.01 0.17 0.31 -0.04 4.32 4.76 1sr3A5 THR 81 HG23 0.04 -0.01 0.02 -0.04 1.22 1.23 1sr3A5 PHE 82 H -0.02 0.61 0.36 -0.55 8.34 8.74 1sr3A5 PHE 82 HA 0.08 0.27 -0.05 -0.75 4.62 4.17 1sr3A5 PHE 82 HB2 0.21 -0.06 0.07 -0.04 3.15 3.33 1sr3A5 PHE 82 HB3 0.18 0.09 0.06 -0.04 3.06 3.35 1sr3A5 PHE 82 HD2 0.13 0.06 -0.42 -0.04 7.28 7.01 1sr3A5 PHE 82 HE2 0.03 -0.00 -0.24 -0.04 7.38 7.13 1sr3A5 PHE 82 HZ 0.15 -0.02 -0.17 -0.04 7.32 7.23 1sr3A5 THR 83 H 0.38 0.19 0.11 -0.55 8.28 8.42 1sr3A5 THR 83 HA 0.06 0.28 0.99 -0.75 4.39 4.96 1sr3A5 THR 83 HB 0.12 -0.03 0.03 -0.04 4.32 4.40 1sr3A5 THR 83 HG23 0.07 0.01 -0.15 -0.04 1.22 1.11 1sr3A5 ILE 84 H 0.11 0.73 0.34 -0.55 8.25 8.88 1sr3A5 ILE 84 HA 0.24 0.28 0.88 -0.75 4.18 4.83 1sr3A5 ILE 84 HB 0.08 -0.07 -0.20 -0.04 1.89 1.66 1sr3A5 ILE 84 HG12 0.05 -0.04 -0.37 -0.04 1.49 1.08 1sr3A5 ILE 84 HG13 0.01 0.15 -0.07 -0.04 1.21 1.26 1sr3A5 ILE 84 HG23 0.29 -0.01 -0.52 -0.04 0.93 0.64 1sr3A5 ILE 84 HD13 0.03 -0.01 -0.30 -0.04 0.88 0.56 1sr3A5 TYR 85 H -0.01 0.77 0.39 -0.55 8.29 8.88 1sr3A5 TYR 85 HA 0.04 0.20 1.14 -0.75 4.56 5.18 1sr3A5 TYR 85 HB2 0.03 0.13 0.12 -0.04 3.06 3.30 1sr3A5 TYR 85 HB3 0.04 -0.06 -0.12 -0.04 2.98 2.79 1sr3A5 TYR 85 HD2 0.03 0.04 -0.10 -0.04 7.15 7.07 1sr3A5 TYR 85 HE2 0.00 0.06 -0.35 -0.04 6.85 6.52 1sr3A5 ASP 86 H 0.13 0.72 0.39 -0.55 8.40 9.08 1sr3A5 ASP 86 HA -0.24 0.13 0.28 -0.75 4.63 4.05 1sr3A5 ASP 86 HB2 -0.11 0.06 0.04 -0.04 2.71 2.66 1sr3A5 ASP 86 HB3 -0.05 -0.09 0.10 -0.04 2.70 2.62 1sr3A5 ALA 87 H -0.03 0.16 0.14 -0.55 8.40 8.12 1sr3A5 ALA 87 HA 0.05 0.12 0.25 -0.75 4.34 4.00 1sr3A5 ALA 87 HB3 -0.02 0.02 0.11 -0.04 1.41 1.48 1sr3A5 GLU 88 H -0.02 -0.05 -0.79 -0.55 8.60 7.20 1sr3A5 GLU 88 HA -0.18 0.21 0.81 -0.75 4.29 4.38 1sr3A5 GLU 88 HB2 -0.26 -0.07 0.06 -0.04 2.09 1.78 1sr3A5 GLU 88 HB3 -1.15 0.08 0.04 -0.04 1.99 0.91 1sr3A5 GLU 88 HG2 -0.13 -0.12 -0.08 -0.04 2.34 1.97 1sr3A5 GLU 88 HG3 -0.22 -0.13 -0.02 -0.04 2.34 1.93 1sr3A5 GLY 89 H 0.05 -0.06 -0.01 -0.55 8.43 7.87 1sr3A5 GLY 89 HA2 0.16 0.15 0.72 -0.51 4.01 4.53 1sr3A5 GLY 89 HA3 0.21 0.08 0.37 -0.51 4.01 4.16 1sr3A5 SER 90 H 0.10 0.25 0.30 -0.55 8.46 8.57 1sr3A5 SER 90 HA 0.12 0.11 0.89 -0.75 4.49 4.85 1sr3A5 SER 90 HB2 0.15 0.04 0.04 -0.04 3.95 4.13 1sr3A5 SER 90 HB3 0.18 -0.02 -0.04 -0.04 3.93 4.00 1sr3A5 VAL 91 H 0.07 0.68 0.43 -0.55 8.24 8.88 1sr3A5 VAL 91 HA 0.02 0.20 0.89 -0.75 4.13 4.49 1sr3A5 VAL 91 HB -0.00 0.19 0.02 -0.04 2.12 2.29 1sr3A5 VAL 91 HG13 0.02 -0.02 -0.26 -0.04 0.97 0.68 1sr3A5 VAL 91 HG23 -0.01 -0.01 -0.18 -0.04 0.95 0.71 1sr3A5 ASP 92 H 0.00 0.56 0.37 -0.55 8.40 8.78 1sr3A5 ASP 92 HA -0.05 0.13 0.81 -0.75 4.63 4.76 1sr3A5 ASP 92 HB2 -0.10 0.10 0.11 -0.04 2.71 2.77 1sr3A5 ASP 92 HB3 -0.34 -0.07 -0.09 -0.04 2.70 2.16 1sr3A5 VAL 93 H -0.17 0.76 0.44 -0.55 8.24 8.72 1sr3A5 VAL 93 HA 0.04 0.23 0.81 -0.75 4.13 4.46 1sr3A5 VAL 93 HB -0.37 -0.01 -0.07 -0.04 2.12 1.64 1sr3A5 VAL 93 HG13 -0.34 0.01 -0.34 -0.04 0.97 0.26 1sr3A5 VAL 93 HG23 -1.54 0.00 -0.22 -0.04 0.95 -0.85 1sr3A5 SER 94 H 0.09 0.67 0.33 -0.55 8.46 9.00 1sr3A5 SER 94 HA 0.11 0.13 0.98 -0.75 4.49 4.95 1sr3A5 SER 94 HB2 0.18 -0.03 0.13 -0.04 3.95 4.19 1sr3A5 SER 94 HB3 0.11 0.06 0.03 -0.04 3.93 4.09 1sr3A5 TYR 95 H 0.17 0.75 0.38 -0.55 8.29 9.05 1sr3A5 TYR 95 HA 0.00 0.35 0.83 -0.75 4.56 4.99 1sr3A5 TYR 95 HB2 0.06 -0.14 -0.12 -0.04 3.06 2.82 1sr3A5 TYR 95 HB3 0.07 0.13 -0.03 -0.04 2.98 3.12 1sr3A5 TYR 95 HD2 -0.02 0.14 -0.25 -0.04 7.15 6.98 1sr3A5 TYR 95 HE2 -0.03 0.19 -0.51 -0.04 6.85 6.45 1sr3A5 GLU 96 H -0.50 0.25 -0.17 -0.55 8.60 7.63 1sr3A5 GLU 96 HA -0.30 0.16 0.31 -0.75 4.29 3.70 1sr3A5 GLU 96 HB2 -0.07 0.05 -0.01 -0.04 2.09 2.01 1sr3A5 GLU 96 HB3 -0.09 0.02 0.07 -0.04 1.99 1.95 1sr3A5 GLU 96 HG2 -0.14 0.04 -0.25 -0.04 2.34 1.95 1sr3A5 GLU 96 HG3 -0.11 -0.11 -0.18 -0.04 2.34 1.90 1sr3A5 GLY 97 H -0.68 0.71 0.11 -0.55 8.43 8.03 1sr3A5 GLY 97 HA2 -0.27 0.01 0.22 -0.51 4.01 3.47 1sr3A5 GLY 97 HA3 -0.58 0.13 0.49 -0.51 4.01 3.55 1sr3A5 ILE 98 H 0.00 0.18 0.14 -0.55 8.25 8.02 1sr3A5 ILE 98 HA -0.02 0.07 0.65 -0.75 4.18 4.13 1sr3A5 ILE 98 HB 0.00 -0.03 0.11 -0.04 1.89 1.93 1sr3A5 ILE 98 HG12 0.01 0.02 0.05 -0.04 1.49 1.54 1sr3A5 ILE 98 HG13 0.01 -0.03 0.01 -0.04 1.21 1.16 1sr3A5 ILE 98 HG23 0.06 0.00 0.10 -0.04 0.93 1.04 1sr3A5 ILE 98 HD13 0.03 0.01 -0.25 -0.04 0.88 0.64 1sr3A5 LEU 99 H 0.02 0.15 0.21 -0.55 8.37 8.21 1sr3A5 LEU 99 HA 0.11 0.18 0.66 -0.75 4.35 4.54 1sr3A5 LEU 99 HB2 -0.00 0.07 0.02 -0.04 1.64 1.69 1sr3A5 LEU 99 HB3 -0.03 0.01 0.07 -0.04 1.64 1.66 1sr3A5 LEU 99 HG -0.42 0.08 -0.07 -0.04 1.64 1.18 1sr3A5 LEU 99 HD13 -0.50 -0.01 -0.09 -0.04 0.93 0.29 1sr3A5 LEU 99 HD23 -0.31 -0.02 -0.08 -0.04 0.89 0.44 1sr3A5 PRO 100 HA 0.09 0.08 0.26 -0.51 4.44 4.36 1sr3A5 PRO 100 HB2 0.22 -0.18 -0.04 -0.04 2.28 2.24 1sr3A5 PRO 100 HB3 0.21 0.00 0.10 -0.04 2.02 2.30 1sr3A5 PRO 100 HG2 0.19 -0.06 -0.13 -0.04 2.03 1.99 1sr3A5 PRO 100 HG3 0.16 0.18 0.07 -0.04 2.03 2.40 1sr3A5 PRO 100 HD2 -0.09 0.05 0.08 -0.04 3.68 3.68 1sr3A5 PRO 100 HD3 0.01 0.35 0.21 -0.04 3.65 4.18 1sr3A5 ASP 101 H 0.07 0.07 0.19 -0.55 8.40 8.18 1sr3A5 ASP 101 HA 0.06 0.18 0.57 -0.75 4.63 4.69 1sr3A5 ASP 101 HB2 0.03 0.01 0.16 -0.04 2.71 2.87 1sr3A5 ASP 101 HB3 0.04 -0.03 0.07 -0.04 2.70 2.74 1sr3A5 LEU 102 H 0.10 -0.05 -0.01 -0.55 8.37 7.86 1sr3A5 LEU 102 HA 0.05 0.10 0.32 -0.75 4.35 4.07 1sr3A5 LEU 102 HB2 0.18 -0.09 0.02 -0.04 1.64 1.71 1sr3A5 LEU 102 HB3 0.09 0.10 0.00 -0.04 1.64 1.79 1sr3A5 LEU 102 HG 0.08 -0.08 0.05 -0.04 1.64 1.65 1sr3A5 LEU 102 HD13 0.22 0.02 -0.00 -0.04 0.93 1.12 1sr3A5 LEU 102 HD23 0.05 0.02 -0.00 -0.04 0.89 0.92 1sr3A5 PHE 103 H 0.21 0.03 -0.77 -0.55 8.34 7.25 1sr3A5 PHE 103 HA -0.06 -0.00 0.27 -0.75 4.62 4.08 1sr3A5 PHE 103 HB2 -0.04 -0.11 -0.04 -0.04 3.15 2.92 1sr3A5 PHE 103 HB3 -0.04 0.26 -0.00 -0.04 3.06 3.24 1sr3A5 PHE 103 HD2 -0.14 0.02 -0.17 -0.04 7.28 6.95 1sr3A5 PHE 103 HE2 -0.54 -0.05 -0.14 -0.04 7.38 6.61 1sr3A5 PHE 103 HZ -2.09 -0.07 -0.13 -0.04 7.32 4.99 1sr3A5 ARG 104 H -0.36 0.19 0.26 -0.55 8.46 7.99 1sr3A5 ARG 104 HA -0.12 0.15 0.78 -0.75 4.34 4.40 1sr3A5 ARG 104 HB2 -0.10 -0.00 -0.09 -0.04 1.90 1.66 1sr3A5 ARG 104 HB3 -0.07 -0.02 -0.05 -0.04 1.80 1.62 1sr3A5 ARG 104 HG2 -0.02 0.12 -0.70 -0.04 1.67 1.02 1sr3A5 ARG 104 HG3 -0.02 -0.06 -0.11 -0.04 1.67 1.44 1sr3A5 ARG 104 HD2 -0.01 -0.10 -0.01 -0.04 3.22 3.06 1sr3A5 ARG 104 HD3 0.01 0.11 -0.01 -0.04 3.22 3.29 1sr3A5 GLU 105 H -0.09 0.18 0.10 -0.55 8.60 8.24 1sr3A5 GLU 105 HA -0.11 0.07 0.39 -0.75 4.29 3.89 1sr3A5 GLU 105 HB2 -0.02 0.02 0.21 -0.04 2.09 2.26 1sr3A5 GLU 105 HB3 -0.01 -0.02 0.04 -0.04 1.99 1.95 1sr3A5 GLU 105 HG2 0.00 0.15 0.11 -0.04 2.34 2.56 1sr3A5 GLU 105 HG3 -0.03 0.01 0.05 -0.04 2.34 2.34 1sr3A5 GLY 106 H -0.05 0.34 0.33 -0.55 8.43 8.50 1sr3A5 GLY 106 HA2 0.06 0.03 0.31 -0.51 4.01 3.89 1sr3A5 GLY 106 HA3 0.01 0.09 0.71 -0.51 4.01 4.32 1sr3A5 GLN 107 H -0.15 0.29 0.25 -0.55 8.47 8.31 1sr3A5 GLN 107 HA -0.07 0.16 0.58 -0.75 4.36 4.28 1sr3A5 GLN 107 HB2 -0.08 0.01 0.19 -0.04 2.15 2.23 1sr3A5 GLN 107 HB3 -0.08 0.04 0.07 -0.04 2.02 2.01 1sr3A5 GLN 107 HG2 -0.18 -0.06 0.11 -0.04 2.40 2.23 1sr3A5 GLN 107 HG3 -0.28 -0.04 0.04 -0.04 2.39 2.07 1sr3A5 GLN 107 HE21 -0.05 -0.03 0.07 -0.04 6.97 6.92 1sr3A5 GLN 107 HE22 -0.02 -0.10 -0.04 -0.04 7.69 7.49 1sr3A5 GLY 108 H -0.07 0.18 0.16 -0.55 8.43 8.15 1sr3A5 GLY 108 HA2 -0.07 0.12 0.63 -0.51 4.01 4.18 1sr3A5 GLY 108 HA3 -0.05 0.01 0.28 -0.51 4.01 3.74 1sr3A5 VAL 109 H 0.00 0.68 0.43 -0.55 8.24 8.80 1sr3A5 VAL 109 HA -0.00 0.05 0.85 -0.75 4.13 4.27 1sr3A5 VAL 109 HB 0.18 0.17 0.17 -0.04 2.12 2.61 1sr3A5 VAL 109 HG13 -0.27 0.03 -0.24 -0.04 0.97 0.45 1sr3A5 VAL 109 HG23 0.29 0.00 -0.19 -0.04 0.95 1.01 1sr3A5 VAL 110 H 0.07 0.72 0.37 -0.55 8.24 8.84 1sr3A5 VAL 110 HA 0.09 0.25 0.99 -0.75 4.13 4.71 1sr3A5 VAL 110 HB 0.06 -0.16 0.03 -0.04 2.12 2.00 1sr3A5 VAL 110 HG13 0.12 0.02 -0.15 -0.04 0.97 0.91 1sr3A5 VAL 110 HG23 0.27 0.04 -0.05 -0.04 0.95 1.17 1sr3A5 VAL 111 H -0.03 0.86 0.39 -0.55 8.24 8.92 1sr3A5 VAL 111 HA -0.03 0.01 0.75 -0.75 4.13 4.11 1sr3A5 VAL 111 HB -0.04 0.04 -0.02 -0.04 2.12 2.06 1sr3A5 VAL 111 HG13 -0.11 -0.01 -0.24 -0.04 0.97 0.57 1sr3A5 VAL 111 HG23 -0.01 0.01 -0.06 -0.04 0.95 0.85 1sr3A5 GLN 112 H -0.06 0.15 0.27 -0.55 8.47 8.28 1sr3A5 GLN 112 HA -0.05 0.22 0.77 -0.75 4.36 4.54 1sr3A5 GLN 112 HB2 0.01 0.07 -0.13 -0.04 2.15 2.06 1sr3A5 GLN 112 HB3 0.00 -0.09 0.01 -0.04 2.02 1.89 1sr3A5 GLN 112 HG2 0.01 -0.01 -0.17 -0.04 2.40 2.19 1sr3A5 GLN 112 HG3 0.01 0.08 -0.06 -0.04 2.39 2.38 1sr3A5 GLN 112 HE21 0.04 -0.06 -0.10 -0.04 6.97 6.82 1sr3A5 GLN 112 HE22 0.07 0.06 -0.07 -0.04 7.69 7.70 1sr3A5 GLY 113 H -0.03 0.65 0.17 -0.55 8.43 8.67 1sr3A5 GLY 113 HA2 -0.01 -0.02 0.29 -0.51 4.01 3.76 1sr3A5 GLY 113 HA3 -0.03 0.23 0.77 -0.51 4.01 4.47 1sr3A5 GLU 114 H -0.07 0.47 0.34 -0.55 8.60 8.80 1sr3A5 GLU 114 HA -0.05 0.16 0.97 -0.75 4.29 4.63 1sr3A5 GLU 114 HB2 -0.05 -0.09 -0.03 -0.04 2.09 1.88 1sr3A5 GLU 114 HB3 -0.06 0.23 -0.02 -0.04 1.99 2.10 1sr3A5 GLU 114 HG2 -0.02 0.04 -0.25 -0.04 2.34 2.06 1sr3A5 GLU 114 HG3 -0.02 -0.07 -0.38 -0.04 2.34 1.83 1sr3A5 LEU 115 H -0.07 0.52 0.19 -0.55 8.37 8.47 1sr3A5 LEU 115 HA -0.12 0.06 0.80 -0.75 4.35 4.33 1sr3A5 LEU 115 HB2 -0.11 -0.03 -0.03 -0.04 1.64 1.43 1sr3A5 LEU 115 HB3 -0.08 0.06 0.05 -0.04 1.64 1.62 1sr3A5 LEU 115 HG -0.08 -0.01 -0.11 -0.04 1.64 1.40 1sr3A5 LEU 115 HD13 -0.12 0.02 -0.14 -0.04 0.93 0.65 1sr3A5 LEU 115 HD23 -0.12 -0.01 -0.34 -0.04 0.89 0.38 1sr3A5 GLU 116 H -0.14 0.62 0.23 -0.55 8.60 8.76 1sr3A5 GLU 116 HA -0.11 0.21 0.80 -0.75 4.29 4.44 1sr3A5 GLU 116 HB2 -0.50 -0.00 -0.21 -0.04 2.09 1.33 1sr3A5 GLU 116 HB3 -0.17 -0.22 0.02 -0.04 1.99 1.58 1sr3A5 GLU 116 HG2 -0.10 0.07 -0.03 -0.04 2.34 2.24 1sr3A5 GLU 116 HG3 -0.22 -0.01 -0.12 -0.04 2.34 1.95 1sr3A5 LYS 117 H 0.00 0.02 -0.05 -0.55 8.42 7.84 1sr3A5 LYS 117 HA -0.02 0.12 0.33 -0.75 4.32 3.99 1sr3A5 LYS 117 HB2 0.02 -0.02 -0.07 -0.04 1.87 1.75 1sr3A5 LYS 117 HB3 0.01 -0.02 0.13 -0.04 1.79 1.87 1sr3A5 LYS 117 HG2 -0.01 -0.04 0.09 -0.04 1.46 1.46 1sr3A5 LYS 117 HG3 -0.01 0.27 0.30 -0.04 1.46 1.98 1sr3A5 LYS 117 HD2 0.00 -0.04 0.02 -0.04 1.69 1.63 1sr3A5 LYS 117 HD3 -0.01 -0.00 0.03 -0.04 1.68 1.66 1sr3A5 LYS 117 HE2 0.01 -0.08 -0.08 -0.04 2.99 2.80 1sr3A5 LYS 117 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.91 1sr3A5 GLY 118 H 0.04 0.19 0.09 -0.55 8.43 8.20 1sr3A5 GLY 118 HA2 0.00 0.12 0.13 -0.51 4.01 3.76 1sr3A5 GLY 118 HA3 0.02 0.07 0.36 -0.51 4.01 3.95 1sr3A5 ASN 119 H -0.00 0.55 0.55 -0.55 8.53 9.08 1sr3A5 ASN 119 HA -0.01 0.07 0.28 -0.75 4.76 4.34 1sr3A5 ASN 119 HB2 0.01 0.07 0.23 -0.04 2.88 3.15 1sr3A5 ASN 119 HB3 0.01 -0.02 0.19 -0.04 2.79 2.93 1sr3A5 ASN 119 HD21 -0.02 0.02 0.01 -0.04 7.03 7.00 1sr3A5 ASN 119 HD22 -0.01 0.06 -0.01 -0.04 7.74 7.74 1sr3A5 HIS 120 H 0.06 0.08 -0.41 -0.55 8.41 7.59 1sr3A5 HIS 120 HA -0.06 0.31 0.77 -0.75 4.63 4.90 1sr3A5 HIS 120 HB2 -0.03 0.18 -0.24 -0.04 3.26 3.13 1sr3A5 HIS 120 HB3 -0.04 -0.32 -0.11 -0.04 3.20 2.70 1sr3A5 HIS 120 HD2 -0.08 0.08 -0.31 -0.04 6.97 6.61 1sr3A5 HIS 120 HE1 -0.02 0.03 -0.13 -0.04 7.75 7.58 1sr3A5 ILE 121 H 0.13 0.70 0.23 -0.55 8.25 8.76 1sr3A5 ILE 121 HA -0.16 0.24 0.82 -0.75 4.18 4.33 1sr3A5 ILE 121 HB -0.10 -0.07 -0.04 -0.04 1.89 1.63 1sr3A5 ILE 121 HG12 -0.05 0.16 -0.18 -0.04 1.49 1.37 1sr3A5 ILE 121 HG13 -0.10 -0.07 -0.27 -0.04 1.21 0.73 1sr3A5 ILE 121 HG23 -0.11 0.03 -0.43 -0.04 0.93 0.38 1sr3A5 ILE 121 HD13 -0.10 -0.00 -0.43 -0.04 0.88 0.31 1sr3A5 LEU 122 H -0.18 0.78 0.20 -0.55 8.37 8.62 1sr3A5 LEU 122 HA -0.12 0.18 0.90 -0.75 4.35 4.56 1sr3A5 LEU 122 HB2 -0.10 -0.05 0.15 -0.04 1.64 1.60 1sr3A5 LEU 122 HB3 -0.05 0.06 -0.02 -0.04 1.64 1.59 1sr3A5 LEU 122 HG -0.08 0.02 -0.05 -0.04 1.64 1.49 1sr3A5 LEU 122 HD13 -0.06 0.01 -0.00 -0.04 0.93 0.84 1sr3A5 LEU 122 HD23 -0.31 0.00 -0.24 -0.04 0.89 0.30 1sr3A5 ALA 123 H -0.00 0.78 0.22 -0.55 8.40 8.85 1sr3A5 ALA 123 HA -0.06 0.06 0.67 -0.75 4.34 4.25 1sr3A5 ALA 123 HB3 -0.09 -0.02 -0.05 -0.04 1.41 1.20 1sr3A5 LYS 124 H -0.01 0.77 0.50 -0.55 8.42 9.12 1sr3A5 LYS 124 HA 0.14 0.19 0.84 -0.75 4.32 4.73 1sr3A5 LYS 124 HB2 0.05 0.02 0.13 -0.04 1.87 2.03 1sr3A5 LYS 124 HB3 0.03 -0.04 0.11 -0.04 1.79 1.85 1sr3A5 LYS 124 HG2 0.02 -0.02 -0.04 -0.04 1.46 1.38 1sr3A5 LYS 124 HG3 0.02 -0.04 -0.05 -0.04 1.46 1.35 1sr3A5 LYS 124 HD2 0.06 0.04 -0.25 -0.04 1.69 1.49 1sr3A5 LYS 124 HD3 0.04 0.00 -0.02 -0.04 1.68 1.67 1sr3A5 LYS 124 HE2 0.03 -0.01 -0.06 -0.04 2.99 2.91 1sr3A5 LYS 124 HE3 0.03 -0.03 -0.11 -0.04 2.99 2.85 1sr3A5 GLU 125 H -0.09 -0.08 0.15 -0.55 8.60 8.03 1sr3A5 GLU 125 HA 0.11 0.25 0.90 -0.75 4.29 4.79 1sr3A5 GLU 125 HB2 0.03 0.07 -0.04 -0.04 2.09 2.10 1sr3A5 GLU 125 HB3 0.04 0.04 -0.30 -0.04 1.99 1.73 1sr3A5 GLU 125 HG2 -0.02 -0.09 0.04 -0.04 2.34 2.23 1sr3A5 GLU 125 HG3 -0.02 0.00 -0.20 -0.04 2.34 2.08 1sr3A5 VAL 126 H -0.26 -0.16 0.16 -0.55 8.24 7.44 1sr3A5 VAL 126 HA -0.10 0.09 0.57 -0.75 4.13 3.93 1sr3A5 VAL 126 HB -0.72 0.20 -0.06 -0.04 2.12 1.50 1sr3A5 VAL 126 HG13 -0.17 -0.01 -0.14 -0.04 0.97 0.62 1sr3A5 VAL 126 HG23 -0.51 -0.03 -0.13 -0.04 0.95 0.24 1sr3A5 LEU 127 H 0.03 0.69 0.41 -0.55 8.37 8.95 1sr3A5 LEU 127 HA 0.06 0.24 0.89 -0.75 4.35 4.79 1sr3A5 LEU 127 HB2 -0.00 -0.04 0.03 -0.04 1.64 1.58 1sr3A5 LEU 127 HB3 -0.08 -0.11 0.03 -0.04 1.64 1.43 1sr3A5 LEU 127 HG 0.04 0.17 -0.74 -0.04 1.64 1.06 1sr3A5 LEU 127 HD13 0.04 -0.01 -0.23 -0.04 0.93 0.69 1sr3A5 LEU 127 HD23 0.14 0.00 -0.12 -0.04 0.89 0.88 1sr3A5 ALA 128 H -0.62 0.17 0.09 -0.55 8.40 7.49 1sr3A5 ALA 128 HA -0.04 0.22 0.74 -0.75 4.34 4.51 1sr3A5 ALA 128 HB3 0.09 0.03 -0.05 -0.04 1.41 1.44 1sr3A5 LYS 129 H -0.23 0.05 -0.27 -0.55 8.42 7.42 1sr3A5 LYS 129 HA -0.13 -0.06 0.26 -0.75 4.32 3.63 1sr3A5 LYS 129 HB2 -0.06 0.21 -0.14 -0.04 1.87 1.84 1sr3A5 LYS 129 HB3 -0.04 -0.01 0.14 -0.04 1.79 1.84 1sr3A5 LYS 129 HG2 -0.02 -0.07 -0.25 -0.04 1.46 1.08 1sr3A5 LYS 129 HG3 -0.00 0.03 -0.17 -0.04 1.46 1.28 1sr3A5 LYS 129 HD2 -0.03 -0.07 0.01 -0.04 1.69 1.56 1sr3A5 LYS 129 HD3 0.01 0.00 -0.05 -0.04 1.68 1.60 1sr3A5 LYS 129 HE2 -0.00 0.02 -0.05 -0.04 2.99 2.92 1sr3A5 LYS 129 HE3 -0.02 0.00 -0.04 -0.04 2.99 2.89 1sr3A5 HIS 130 H -0.59 -0.00 -0.27 -0.55 8.41 7.01 1sr3A5 HIS 130 HA 0.01 0.22 0.68 -0.75 4.63 4.79 1sr3A5 HIS 130 HB2 0.01 0.05 0.14 -0.04 3.26 3.43 1sr3A5 HIS 130 HB3 0.02 0.09 -0.00 -0.04 3.20 3.26 1sr3A5 HIS 130 HD2 0.02 0.09 -0.20 -0.04 6.97 6.83 1sr3A5 HIS 130 HE1 0.04 0.08 0.07 -0.04 7.75 7.90 1sr3A5 ASP 131 H 0.03 0.19 -0.39 -0.55 8.40 7.68 1sr3A5 ASP 131 HA 0.03 0.01 0.26 -0.75 4.63 4.18 1sr3A5 ASP 131 HB2 0.04 -0.00 -0.04 -0.04 2.71 2.67 1sr3A5 ASP 131 HB3 0.06 0.12 -0.05 -0.04 2.70 2.79 1sr3A5 GLU 132 H 0.04 0.12 0.03 -0.55 8.60 8.24 1sr3A5 GLU 132 HA 0.08 0.24 0.84 -0.75 4.29 4.69 1sr3A5 GLU 132 HB2 0.09 0.04 -0.07 -0.04 2.09 2.11 1sr3A5 GLU 132 HB3 0.18 0.16 -0.15 -0.04 1.99 2.14 1sr3A5 GLU 132 HG2 0.01 0.01 -0.12 -0.04 2.34 2.20 1sr3A5 GLU 132 HG3 0.00 -0.19 -0.29 -0.04 2.34 1.83 1sr3A5 ASN 133 H 0.08 0.21 0.12 -0.55 8.53 8.39 1sr3A5 ASN 133 HA 0.08 0.04 0.24 -0.75 4.76 4.36 1sr3A5 ASN 133 HB2 0.04 0.14 0.11 -0.04 2.88 3.13 1sr3A5 ASN 133 HB3 0.08 -0.03 -0.03 -0.04 2.79 2.76 1sr3A5 ASN 133 HD21 0.06 -0.02 -0.16 -0.04 7.03 6.87 1sr3A5 ASN 133 HD22 0.03 -0.00 -0.05 -0.04 7.74 7.68 1sr3A5 TYR 134 H 0.14 0.21 0.20 -0.55 8.29 8.29 1sr3A5 TYR 134 HA 0.03 0.16 0.62 -0.75 4.56 4.62 1sr3A5 TYR 134 HB2 0.02 0.06 -0.14 -0.04 3.06 2.95 1sr3A5 TYR 134 HB3 0.01 -0.02 -0.05 -0.04 2.98 2.89 1sr3A5 TYR 134 HD2 0.01 0.01 -0.06 -0.04 7.15 7.08 1sr3A5 TYR 134 HE2 0.01 -0.03 -0.08 -0.04 6.85 6.71 1sr3A5 THR 135 H -1.53 0.29 0.11 -0.55 8.28 6.61 1sr3A5 THR 135 HA -0.24 0.11 0.49 -0.75 4.39 4.00 1sr3A5 THR 135 HB -0.24 -0.07 0.01 -0.04 4.32 3.98 1sr3A5 THR 135 HG23 -0.12 0.05 -0.05 -0.04 1.22 1.06 1sr3A5 PRO 136 HA -0.02 0.03 0.49 -0.51 4.44 4.43 1sr3A5 PRO 136 HB2 -0.01 0.26 0.03 -0.04 2.28 2.51 1sr3A5 PRO 136 HB3 0.05 -0.03 0.13 -0.04 2.02 2.13 1sr3A5 PRO 136 HG2 0.00 0.06 0.05 -0.04 2.03 2.10 1sr3A5 PRO 136 HG3 0.06 -0.01 0.05 -0.04 2.03 2.08 1sr3A5 PRO 136 HD2 -0.09 0.14 0.15 -0.04 3.68 3.84 1sr3A5 PRO 136 HD3 -0.08 0.09 0.11 -0.04 3.65 3.73 1sr3A5 PRO 137 HA -0.02 0.08 0.70 -0.51 4.44 4.69 1sr3A5 PRO 137 HB2 0.01 -0.06 0.17 -0.04 2.28 2.36 1sr3A5 PRO 137 HB3 0.02 0.05 0.16 -0.04 2.02 2.21 1sr3A5 PRO 137 HG2 0.02 0.05 0.00 -0.04 2.03 2.07 1sr3A5 PRO 137 HG3 0.04 0.04 0.07 -0.04 2.03 2.15 1sr3A5 PRO 137 HD2 0.05 0.10 0.19 -0.04 3.68 3.97 1sr3A5 PRO 137 HD3 0.09 0.13 0.16 -0.04 3.65 3.99 1sr3A5 GLU 138 H -0.00 0.09 0.13 -0.55 8.60 8.27 1sr3A5 GLU 138 HA -0.00 0.07 0.37 -0.75 4.29 3.96 1sr3A5 GLU 138 HB2 -0.00 0.13 -0.13 -0.04 2.09 2.04 1sr3A5 GLU 138 HB3 -0.00 0.04 0.18 -0.04 1.99 2.17 1sr3A5 GLU 138 HG2 0.00 0.03 0.06 -0.04 2.34 2.39 1sr3A5 GLU 138 HG3 0.01 -0.11 -0.06 -0.04 2.34 2.13 1sr3A5 VAL 139 H -0.02 -0.23 -0.03 -0.55 8.24 7.42 1sr3A5 VAL 139 HA -0.02 0.09 0.32 -0.75 4.13 3.77 1sr3A5 VAL 139 HB -0.03 0.18 -0.21 -0.04 2.12 2.02 1sr3A5 VAL 139 HG13 -0.05 -0.05 -0.27 -0.04 0.97 0.56 1sr3A5 VAL 139 HG23 -0.03 -0.02 -0.03 -0.04 0.95 0.83 1sr3A5 GLU 140 H -0.02 -0.06 0.07 -0.55 8.60 8.04 1sr3A5 GLU 140 HA -0.02 0.10 0.24 -0.75 4.29 3.85 1sr3A5 GLU 140 HB2 -0.03 0.07 0.13 -0.04 2.09 2.23 1sr3A5 GLU 140 HB3 -0.01 -0.09 0.12 -0.04 1.99 1.97 1sr3A5 GLU 140 HG2 -0.00 0.01 -0.12 -0.04 2.34 2.18 1sr3A5 GLU 140 HG3 -0.01 0.04 0.05 -0.04 2.34 2.37 1sr3A5 LYS 141 H -0.01 0.17 -0.18 -0.55 8.42 7.84 1sr3A5 LYS 141 HA -0.00 0.16 0.25 -0.75 4.32 3.97 1sr3A5 LYS 141 HB2 -0.00 0.08 -0.12 -0.04 1.87 1.79 1sr3A5 LYS 141 HB3 -0.00 -0.02 -0.06 -0.04 1.79 1.67 1sr3A5 LYS 141 HG2 -0.00 -0.23 0.13 -0.04 1.46 1.31 1sr3A5 LYS 141 HG3 -0.00 0.09 0.11 -0.04 1.46 1.62 1sr3A5 LYS 141 HD2 0.00 0.03 0.00 -0.04 1.69 1.68 1sr3A5 LYS 141 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 1sr3A5 LYS 141 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 1sr3A5 LYS 141 HE3 -0.00 -0.02 0.03 -0.04 2.99 2.96 1sr3A5 ALA 142 H -0.00 0.13 0.05 -0.55 8.40 8.03 1sr3A5 ALA 142 HA -0.00 0.04 0.31 -0.75 4.34 3.94 1sr3A5 ALA 142 HB3 -0.00 0.02 0.03 -0.04 1.41 1.42 1sr3A5 MET 143 H -0.00 0.17 -0.11 -0.55 8.47 7.98 1sr3A5 MET 143 HA -0.00 0.26 0.49 -0.75 4.52 4.50 1sr3A5 MET 143 HB2 -0.01 -0.03 -0.05 -0.04 2.15 2.02 1sr3A5 MET 143 HB3 -0.01 0.02 0.01 -0.04 2.03 2.01 1sr3A5 MET 143 HG2 -0.01 0.06 -0.58 -0.04 2.63 2.06 1sr3A5 MET 143 HG3 -0.01 0.09 -0.13 -0.04 2.56 2.46 1sr3A5 MET 143 HE3 -0.01 0.01 0.02 -0.04 2.10 2.08