============================================================================= 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 0.013 -6.206 -4.272 -99.200 -91.000 TYR 9 0.840 -3.660 -9.504 2.189 -99.200 -91.000 TYR 16 0.840 -15.676 -6.853 -2.169 -99.200 -91.000 PHE 53 1.000 -2.892 7.174 -0.733 -99.200 -91.000 TYR 56 0.840 -11.013 3.752 -8.139 -99.200 -91.000 TYR 66 0.840 3.284 8.081 2.673 -99.200 -91.000 PHE 74 1.000 -0.678 9.263 -4.275 -99.200 -91.000 HIS 91 0.900 -7.038 3.982 8.031 -99.200 -91.000 HIS 101 0.900 7.802 4.233 -8.078 -99.200 -91.000 TYR 105 0.840 16.365 -4.870 -0.887 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sr3A4 LEU 30 HA -0.00 -0.09 0.17 -0.75 4.35 3.67 1sr3A4 LEU 30 HB2 0.00 -0.00 0.06 -0.04 1.64 1.66 1sr3A4 LEU 30 HB3 -0.00 -0.00 0.13 -0.04 1.64 1.72 1sr3A4 LEU 30 HG 0.00 0.00 -0.00 -0.04 1.64 1.60 1sr3A4 LEU 30 HD13 -0.00 -0.01 -0.17 -0.04 0.93 0.71 1sr3A4 LEU 30 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84 1sr3A4 ARG 31 H -0.01 0.16 0.00 -0.55 8.46 8.06 1sr3A4 ARG 31 HA -0.01 0.08 0.44 -0.75 4.34 4.10 1sr3A4 ARG 31 HB2 -0.01 -0.04 0.08 -0.04 1.90 1.88 1sr3A4 ARG 31 HB3 -0.01 -0.04 -0.01 -0.04 1.80 1.70 1sr3A4 ARG 31 HG2 -0.01 -0.02 0.12 -0.04 1.67 1.72 1sr3A4 ARG 31 HG3 -0.01 0.23 -0.04 -0.04 1.67 1.81 1sr3A4 ARG 31 HD2 -0.01 -0.04 -0.03 -0.04 3.22 3.10 1sr3A4 ARG 31 HD3 -0.01 -0.04 -0.00 -0.04 3.22 3.13 1sr3A4 SER 32 H -0.01 0.43 0.17 -0.55 8.46 8.50 1sr3A4 SER 32 HA -0.02 0.07 0.34 -0.75 4.49 4.14 1sr3A4 SER 32 HB2 -0.01 0.07 0.01 -0.04 3.95 3.98 1sr3A4 SER 32 HB3 -0.02 0.08 0.07 -0.04 3.93 4.01 1sr3A4 ASN 33 H -0.01 0.21 0.01 -0.55 8.53 8.20 1sr3A4 ASN 33 HA -0.00 0.08 0.16 -0.75 4.76 4.25 1sr3A4 ASN 33 HB2 -0.01 0.14 0.19 -0.04 2.88 3.17 1sr3A4 ASN 33 HB3 -0.01 -0.10 0.09 -0.04 2.79 2.73 1sr3A4 ASN 33 HD21 -0.01 -0.04 -0.11 -0.04 7.03 6.83 1sr3A4 ASN 33 HD22 -0.00 -0.01 -0.08 -0.04 7.74 7.61 1sr3A4 ILE 34 H -0.00 0.05 0.12 -0.55 8.25 7.87 1sr3A4 ILE 34 HA 0.01 0.12 0.56 -0.75 4.18 4.12 1sr3A4 ILE 34 HB 0.02 -0.11 0.22 -0.04 1.89 1.98 1sr3A4 ILE 34 HG12 -0.00 -0.05 0.07 -0.04 1.49 1.46 1sr3A4 ILE 34 HG13 0.01 0.29 -0.02 -0.04 1.21 1.45 1sr3A4 ILE 34 HG23 -0.00 0.01 0.04 -0.04 0.93 0.94 1sr3A4 ILE 34 HD13 0.01 -0.00 0.02 -0.04 0.88 0.86 1sr3A4 ASP 35 H 0.03 0.05 0.13 -0.55 8.40 8.07 1sr3A4 ASP 35 HA 0.04 0.04 0.48 -0.75 4.63 4.43 1sr3A4 ASP 35 HB2 0.06 -0.03 0.16 -0.04 2.71 2.85 1sr3A4 ASP 35 HB3 0.07 0.06 0.02 -0.04 2.70 2.80 1sr3A4 LEU 36 H 0.05 0.04 0.14 -0.55 8.37 8.06 1sr3A4 LEU 36 HA -0.01 0.18 0.65 -0.75 4.35 4.42 1sr3A4 LEU 36 HB2 -0.17 0.00 0.16 -0.04 1.64 1.59 1sr3A4 LEU 36 HB3 -0.01 0.06 0.08 -0.04 1.64 1.73 1sr3A4 LEU 36 HG 0.08 -0.05 0.11 -0.04 1.64 1.73 1sr3A4 LEU 36 HD13 0.17 0.01 -0.12 -0.04 0.93 0.94 1sr3A4 LEU 36 HD23 0.18 0.04 0.03 -0.04 0.89 1.10 1sr3A4 PHE 37 H -0.15 0.35 0.24 -0.55 8.34 8.22 1sr3A4 PHE 37 HA 0.02 0.12 0.41 -0.75 4.62 4.41 1sr3A4 PHE 37 HB2 -0.04 0.10 -0.14 -0.04 3.15 3.03 1sr3A4 PHE 37 HB3 -0.08 -0.03 -0.05 -0.04 3.06 2.86 1sr3A4 PHE 37 HD2 -0.00 -0.01 -0.08 -0.04 7.28 7.14 1sr3A4 PHE 37 HE2 0.00 -0.03 -0.06 -0.04 7.38 7.25 1sr3A4 PHE 37 HZ -0.00 -0.05 -0.08 -0.04 7.32 7.15 1sr3A4 TYR 38 H -0.49 0.52 0.37 -0.55 8.29 8.13 1sr3A4 TYR 38 HA 0.03 0.10 0.60 -0.75 4.56 4.53 1sr3A4 TYR 38 HB2 -0.16 0.04 -0.04 -0.04 3.06 2.86 1sr3A4 TYR 38 HB3 -0.07 -0.12 0.14 -0.04 2.98 2.89 1sr3A4 TYR 38 HD2 -0.05 -0.02 -0.16 -0.04 7.15 6.87 1sr3A4 TYR 38 HE2 -0.01 0.02 -0.08 -0.04 6.85 6.73 1sr3A4 THR 39 H 0.13 0.10 0.21 -0.55 8.28 8.17 1sr3A4 THR 39 HA -0.02 0.32 0.88 -0.75 4.39 4.81 1sr3A4 THR 39 HB 0.05 0.10 0.16 -0.04 4.32 4.59 1sr3A4 THR 39 HG23 0.18 0.04 -0.15 -0.04 1.22 1.24 1sr3A4 PRO 40 HA -0.08 0.15 0.47 -0.51 4.44 4.46 1sr3A4 PRO 40 HB2 -0.02 0.01 -0.37 -0.04 2.28 1.86 1sr3A4 PRO 40 HB3 -0.03 0.09 -0.06 -0.04 2.02 1.99 1sr3A4 PRO 40 HG2 -0.02 -0.03 -0.31 -0.04 2.03 1.63 1sr3A4 PRO 40 HG3 -0.01 0.12 -0.34 -0.04 2.03 1.76 1sr3A4 PRO 40 HD2 -0.00 0.27 0.31 -0.04 3.68 4.22 1sr3A4 PRO 40 HD3 -0.03 0.14 -0.01 -0.04 3.65 3.71 1sr3A4 GLY 41 H 0.01 0.04 -0.63 -0.55 8.43 7.30 1sr3A4 GLY 41 HA2 -0.15 0.19 0.64 -0.51 4.01 4.18 1sr3A4 GLY 41 HA3 0.11 0.06 0.29 -0.51 4.01 3.96 1sr3A4 GLU 42 H 0.01 0.30 -0.10 -0.55 8.60 8.26 1sr3A4 GLU 42 HA 0.12 0.53 0.38 -0.75 4.29 4.57 1sr3A4 GLU 42 HB2 0.17 -0.39 0.21 -0.04 2.09 2.05 1sr3A4 GLU 42 HB3 0.24 0.04 -0.01 -0.04 1.99 2.22 1sr3A4 GLU 42 HG2 0.10 0.29 0.13 -0.04 2.34 2.82 1sr3A4 GLU 42 HG3 0.10 -0.05 -0.28 -0.04 2.34 2.07 1sr3A4 ILE 43 H -0.00 0.35 0.20 -0.55 8.25 8.25 1sr3A4 ILE 43 HA -0.10 0.11 0.36 -0.75 4.18 3.80 1sr3A4 ILE 43 HB -0.11 -0.02 0.07 -0.04 1.89 1.79 1sr3A4 ILE 43 HG12 -0.43 0.00 -0.02 -0.04 1.49 0.99 1sr3A4 ILE 43 HG13 -0.06 0.02 0.03 -0.04 1.21 1.16 1sr3A4 ILE 43 HG23 -0.17 0.04 0.02 -0.04 0.93 0.78 1sr3A4 ILE 43 HD13 -0.24 0.01 -0.18 -0.04 0.88 0.44 1sr3A4 LEU 44 H -0.11 -0.15 -0.51 -0.55 8.37 7.06 1sr3A4 LEU 44 HA -0.02 0.22 0.75 -0.75 4.35 4.55 1sr3A4 LEU 44 HB2 -0.22 0.06 -0.08 -0.04 1.64 1.37 1sr3A4 LEU 44 HB3 -0.13 0.03 -0.00 -0.04 1.64 1.50 1sr3A4 LEU 44 HG -0.54 -0.20 -0.09 -0.04 1.64 0.78 1sr3A4 LEU 44 HD13 -0.83 0.01 0.08 -0.04 0.93 0.14 1sr3A4 LEU 44 HD23 -0.17 -0.01 -0.07 -0.04 0.89 0.60 1sr3A4 TYR 45 H -0.06 -0.10 -0.30 -0.55 8.29 7.27 1sr3A4 TYR 45 HA 0.02 0.12 0.18 -0.75 4.56 4.12 1sr3A4 TYR 45 HB2 0.03 0.13 -0.15 -0.04 3.06 3.03 1sr3A4 TYR 45 HB3 0.02 0.07 0.12 -0.04 2.98 3.15 1sr3A4 TYR 45 HD2 0.02 0.03 -0.20 -0.04 7.15 6.96 1sr3A4 TYR 45 HE2 0.02 0.06 -0.19 -0.04 6.85 6.70 1sr3A4 GLY 46 H 0.12 0.19 -0.62 -0.55 8.43 7.57 1sr3A4 GLY 46 HA2 0.09 -0.07 0.29 -0.51 4.01 3.80 1sr3A4 GLY 46 HA3 0.08 0.24 0.65 -0.51 4.01 4.47 1sr3A4 LYS 47 H 0.11 0.18 0.08 -0.55 8.42 8.24 1sr3A4 LYS 47 HA 0.12 -0.03 0.58 -0.75 4.32 4.24 1sr3A4 LYS 47 HB2 0.22 0.08 0.16 -0.04 1.87 2.29 1sr3A4 LYS 47 HB3 0.08 -0.07 0.12 -0.04 1.79 1.87 1sr3A4 LYS 47 HG2 -0.03 -0.03 -0.15 -0.04 1.46 1.20 1sr3A4 LYS 47 HG3 -0.07 -0.05 0.13 -0.04 1.46 1.42 1sr3A4 LYS 47 HD2 -0.09 0.03 -0.04 -0.04 1.69 1.55 1sr3A4 LYS 47 HD3 -0.09 -0.03 -0.04 -0.04 1.68 1.48 1sr3A4 LYS 47 HE2 -0.65 0.06 0.19 -0.04 2.99 2.55 1sr3A4 LYS 47 HE3 -1.03 -0.07 0.06 -0.04 2.99 1.91 1sr3A4 ARG 48 H 0.03 0.08 0.15 -0.55 8.46 8.16 1sr3A4 ARG 48 HA 0.04 0.07 0.23 -0.75 4.34 3.94 1sr3A4 ARG 48 HB2 0.00 -0.03 0.12 -0.04 1.90 1.95 1sr3A4 ARG 48 HB3 0.01 0.06 -0.10 -0.04 1.80 1.73 1sr3A4 ARG 48 HG2 0.03 0.00 0.07 -0.04 1.67 1.73 1sr3A4 ARG 48 HG3 0.01 -0.04 0.08 -0.04 1.67 1.68 1sr3A4 ARG 48 HD2 -0.01 0.03 0.01 -0.04 3.22 3.22 1sr3A4 ARG 48 HD3 0.00 0.01 -0.00 -0.04 3.22 3.20 1sr3A4 GLU 49 H 0.03 0.36 0.61 -0.55 8.60 9.05 1sr3A4 GLU 49 HA 0.02 0.18 0.47 -0.75 4.29 4.21 1sr3A4 GLU 49 HB2 0.01 -0.13 0.21 -0.04 2.09 2.15 1sr3A4 GLU 49 HB3 0.01 0.03 0.06 -0.04 1.99 2.05 1sr3A4 GLU 49 HG2 0.01 0.06 0.11 -0.04 2.34 2.48 1sr3A4 GLU 49 HG3 0.01 -0.04 -0.11 -0.04 2.34 2.16 1sr3A4 THR 50 H 0.02 -0.01 0.21 -0.55 8.28 7.95 1sr3A4 THR 50 HA 0.04 0.12 0.57 -0.75 4.39 4.36 1sr3A4 THR 50 HB 0.02 0.17 -0.33 -0.04 4.32 4.14 1sr3A4 THR 50 HG23 0.01 -0.01 -0.10 -0.04 1.22 1.08 1sr3A4 GLN 51 H 0.02 0.08 0.16 -0.55 8.47 8.19 1sr3A4 GLN 51 HA 0.02 0.08 0.35 -0.75 4.36 4.06 1sr3A4 GLN 51 HB2 0.01 0.03 -0.02 -0.04 2.15 2.13 1sr3A4 GLN 51 HB3 0.01 0.05 0.11 -0.04 2.02 2.14 1sr3A4 GLN 51 HG2 0.02 -0.03 0.03 -0.04 2.40 2.38 1sr3A4 GLN 51 HG3 -0.02 0.02 -0.02 -0.04 2.39 2.33 1sr3A4 GLN 51 HE21 -0.01 0.03 0.03 -0.04 6.97 6.98 1sr3A4 GLN 51 HE22 -0.02 0.02 0.02 -0.04 7.69 7.67 1sr3A4 GLN 52 H 0.05 0.23 0.01 -0.55 8.47 8.21 1sr3A4 GLN 52 HA 0.05 0.11 0.33 -0.75 4.36 4.09 1sr3A4 GLN 52 HB2 0.06 0.02 0.08 -0.04 2.15 2.27 1sr3A4 GLN 52 HB3 0.04 0.16 0.20 -0.04 2.02 2.38 1sr3A4 GLN 52 HG2 0.04 0.03 -0.14 -0.04 2.40 2.29 1sr3A4 GLN 52 HG3 0.03 -0.13 -0.49 -0.04 2.39 1.76 1sr3A4 GLN 52 HE21 0.10 -0.05 -0.12 -0.04 6.97 6.85 1sr3A4 GLN 52 HE22 0.05 0.02 -0.10 -0.04 7.69 7.62 1sr3A4 MET 53 H 0.06 0.22 0.15 -0.55 8.47 8.35 1sr3A4 MET 53 HA 0.13 0.13 0.80 -0.75 4.52 4.82 1sr3A4 MET 53 HB2 0.02 -0.04 0.05 -0.04 2.15 2.14 1sr3A4 MET 53 HB3 0.00 0.14 0.11 -0.04 2.03 2.24 1sr3A4 MET 53 HG2 0.05 -0.10 -0.22 -0.04 2.63 2.31 1sr3A4 MET 53 HG3 0.03 0.05 -0.03 -0.04 2.56 2.57 1sr3A4 MET 53 HE3 0.03 -0.00 -0.18 -0.04 2.10 1.91 1sr3A4 PRO 54 HA 0.01 0.06 0.58 -0.51 4.44 4.58 1sr3A4 PRO 54 HB2 -0.29 0.12 -0.16 -0.04 2.28 1.92 1sr3A4 PRO 54 HB3 -0.78 -0.02 0.00 -0.04 2.02 1.18 1sr3A4 PRO 54 HG2 -0.29 0.10 -0.01 -0.04 2.03 1.79 1sr3A4 PRO 54 HG3 -0.84 -0.04 -0.01 -0.04 2.03 1.09 1sr3A4 PRO 54 HD2 -0.12 0.19 0.22 -0.04 3.68 3.93 1sr3A4 PRO 54 HD3 -0.18 0.08 0.11 -0.04 3.65 3.63 1sr3A4 GLU 55 H -0.02 0.11 0.14 -0.55 8.60 8.28 1sr3A4 GLU 55 HA -0.03 0.13 0.55 -0.75 4.29 4.19 1sr3A4 GLU 55 HB2 -0.01 0.01 0.12 -0.04 2.09 2.17 1sr3A4 GLU 55 HB3 -0.02 -0.08 -0.04 -0.04 1.99 1.82 1sr3A4 GLU 55 HG2 -0.00 0.03 0.02 -0.04 2.34 2.34 1sr3A4 GLU 55 HG3 0.01 0.05 0.01 -0.04 2.34 2.37 1sr3A4 VAL 56 H -0.03 0.18 0.10 -0.55 8.24 7.94 1sr3A4 VAL 56 HA -0.06 0.08 0.21 -0.75 4.13 3.60 1sr3A4 VAL 56 HB -0.03 -0.01 0.06 -0.04 2.12 2.10 1sr3A4 VAL 56 HG13 -0.04 -0.02 -0.10 -0.04 0.97 0.77 1sr3A4 VAL 56 HG23 -0.04 0.00 -0.03 -0.04 0.95 0.85 1sr3A4 GLY 57 H -0.03 -0.06 -0.65 -0.55 8.43 7.14 1sr3A4 GLY 57 HA2 -0.04 0.26 0.32 -0.51 4.01 4.04 1sr3A4 GLY 57 HA3 -0.03 -0.01 0.44 -0.51 4.01 3.90 1sr3A4 GLN 58 H -0.04 0.39 -0.02 -0.55 8.47 8.25 1sr3A4 GLN 58 HA -0.01 0.19 0.74 -0.75 4.36 4.52 1sr3A4 GLN 58 HB2 0.01 0.02 0.19 -0.04 2.15 2.32 1sr3A4 GLN 58 HB3 -0.00 -0.04 0.07 -0.04 2.02 2.01 1sr3A4 GLN 58 HG2 -0.03 0.06 0.13 -0.04 2.40 2.51 1sr3A4 GLN 58 HG3 -0.02 0.12 -0.34 -0.04 2.39 2.11 1sr3A4 GLN 58 HE21 0.06 0.60 0.10 -0.04 6.97 7.69 1sr3A4 GLN 58 HE22 0.11 -0.06 0.05 -0.04 7.69 7.75 1sr3A4 ARG 59 H -0.00 0.11 0.14 -0.55 8.46 8.16 1sr3A4 ARG 59 HA -0.02 0.21 0.90 -0.75 4.34 4.67 1sr3A4 ARG 59 HB2 -0.00 0.08 0.11 -0.04 1.90 2.04 1sr3A4 ARG 59 HB3 -0.00 -0.02 0.07 -0.04 1.80 1.80 1sr3A4 ARG 59 HG2 0.02 -0.05 0.02 -0.04 1.67 1.62 1sr3A4 ARG 59 HG3 0.03 -0.02 -0.20 -0.04 1.67 1.43 1sr3A4 ARG 59 HD2 0.03 -0.02 -0.03 -0.04 3.22 3.16 1sr3A4 ARG 59 HD3 0.02 0.02 -0.01 -0.04 3.22 3.20 1sr3A4 LEU 60 H -0.02 0.75 0.37 -0.55 8.37 8.91 1sr3A4 LEU 60 HA 0.07 0.05 0.19 -0.75 4.35 3.91 1sr3A4 LEU 60 HB2 0.18 -0.02 -0.02 -0.04 1.64 1.74 1sr3A4 LEU 60 HB3 0.12 0.11 0.10 -0.04 1.64 1.94 1sr3A4 LEU 60 HG -0.43 -0.00 -0.20 -0.04 1.64 0.96 1sr3A4 LEU 60 HD13 -0.12 0.03 -0.37 -0.04 0.93 0.42 1sr3A4 LEU 60 HD23 -0.14 -0.01 -0.42 -0.04 0.89 0.28 1sr3A4 ARG 61 H 0.08 0.18 0.05 -0.55 8.46 8.21 1sr3A4 ARG 61 HA -0.07 0.17 1.01 -0.75 4.34 4.70 1sr3A4 ARG 61 HB2 0.06 -0.04 0.00 -0.04 1.90 1.89 1sr3A4 ARG 61 HB3 0.09 0.07 0.12 -0.04 1.80 2.03 1sr3A4 ARG 61 HG2 0.14 -0.00 -0.04 -0.04 1.67 1.73 1sr3A4 ARG 61 HG3 0.05 0.07 0.09 -0.04 1.67 1.85 1sr3A4 ARG 61 HD2 0.12 -0.03 -0.02 -0.04 3.22 3.25 1sr3A4 ARG 61 HD3 0.28 0.08 0.00 -0.04 3.22 3.53 1sr3A4 VAL 62 H -0.22 0.79 0.33 -0.55 8.24 8.59 1sr3A4 VAL 62 HA -0.60 0.29 0.84 -0.75 4.13 3.90 1sr3A4 VAL 62 HB -0.14 -0.08 -0.09 -0.04 2.12 1.76 1sr3A4 VAL 62 HG13 -0.10 -0.02 -0.26 -0.04 0.97 0.55 1sr3A4 VAL 62 HG23 -0.13 -0.00 -0.39 -0.04 0.95 0.39 1sr3A4 GLY 63 H -0.30 0.43 0.40 -0.55 8.43 8.42 1sr3A4 GLY 63 HA2 0.07 0.23 0.90 -0.51 4.01 4.70 1sr3A4 GLY 63 HA3 0.33 0.02 0.46 -0.51 4.01 4.30 1sr3A4 GLY 64 H 0.04 0.70 0.39 -0.55 8.43 9.01 1sr3A4 GLY 64 HA2 -0.04 -0.00 0.39 -0.51 4.01 3.84 1sr3A4 GLY 64 HA3 -0.04 0.09 0.45 -0.51 4.01 4.00 1sr3A4 MET 65 H -0.28 0.69 0.34 -0.55 8.47 8.68 1sr3A4 MET 65 HA -0.14 0.25 0.61 -0.75 4.52 4.48 1sr3A4 MET 65 HB2 -0.32 -0.07 -0.03 -0.04 2.15 1.68 1sr3A4 MET 65 HB3 -1.02 -0.04 -0.04 -0.04 2.03 0.88 1sr3A4 MET 65 HG2 -0.06 0.05 -0.33 -0.04 2.63 2.26 1sr3A4 MET 65 HG3 -0.12 -0.07 -0.55 -0.04 2.56 1.78 1sr3A4 MET 65 HE3 -0.09 -0.04 -0.07 -0.04 2.10 1.87 1sr3A4 VAL 66 H -0.09 0.60 0.30 -0.55 8.24 8.50 1sr3A4 VAL 66 HA 0.20 0.12 0.72 -0.75 4.13 4.41 1sr3A4 VAL 66 HB -0.28 -0.08 0.32 -0.04 2.12 2.04 1sr3A4 VAL 66 HG13 -0.08 0.02 -0.03 -0.04 0.97 0.83 1sr3A4 VAL 66 HG23 -0.28 0.02 0.04 -0.04 0.95 0.69 1sr3A4 MET 67 H 0.26 0.49 0.26 -0.55 8.47 8.93 1sr3A4 MET 67 HA 0.12 0.12 0.54 -0.75 4.52 4.55 1sr3A4 MET 67 HB2 0.11 -0.12 0.04 -0.04 2.15 2.13 1sr3A4 MET 67 HB3 -0.01 0.22 -0.12 -0.04 2.03 2.09 1sr3A4 MET 67 HG2 -0.30 0.06 -0.02 -0.04 2.63 2.32 1sr3A4 MET 67 HG3 0.20 -0.08 -0.15 -0.04 2.56 2.50 1sr3A4 MET 67 HE3 -0.06 -0.00 -0.11 -0.04 2.10 1.89 1sr3A4 PRO 68 HA 0.01 0.01 0.68 -0.51 4.44 4.64 1sr3A4 PRO 68 HB2 -0.00 0.06 0.01 -0.04 2.28 2.31 1sr3A4 PRO 68 HB3 0.00 0.05 0.08 -0.04 2.02 2.10 1sr3A4 PRO 68 HG2 -0.04 0.05 0.05 -0.04 2.03 2.06 1sr3A4 PRO 68 HG3 -0.01 0.08 0.07 -0.04 2.03 2.12 1sr3A4 PRO 68 HD2 -0.08 0.09 0.23 -0.04 3.68 3.87 1sr3A4 PRO 68 HD3 0.05 0.20 0.24 -0.04 3.65 4.10 1sr3A4 GLY 69 H 0.02 0.15 0.17 -0.55 8.43 8.22 1sr3A4 GLY 69 HA2 0.02 0.08 0.29 -0.51 4.01 3.89 1sr3A4 GLY 69 HA3 0.01 0.10 0.36 -0.51 4.01 3.97 1sr3A4 SER 70 H 0.06 0.02 -0.37 -0.55 8.46 7.62 1sr3A4 SER 70 HA 0.05 0.22 0.66 -0.75 4.49 4.67 1sr3A4 SER 70 HB2 0.14 -0.00 0.01 -0.04 3.95 4.05 1sr3A4 SER 70 HB3 0.09 -0.06 -0.05 -0.04 3.93 3.87 1sr3A4 VAL 71 H 0.12 0.03 0.10 -0.55 8.24 7.95 1sr3A4 VAL 71 HA 0.24 0.19 0.82 -0.75 4.13 4.63 1sr3A4 VAL 71 HB 0.11 0.00 0.16 -0.04 2.12 2.36 1sr3A4 VAL 71 HG13 0.16 0.01 -0.08 -0.04 0.97 1.02 1sr3A4 VAL 71 HG23 0.14 -0.00 0.06 -0.04 0.95 1.11 1sr3A4 GLN 72 H 0.13 0.55 0.36 -0.55 8.47 8.96 1sr3A4 GLN 72 HA 0.05 0.08 0.46 -0.75 4.36 4.19 1sr3A4 GLN 72 HB2 0.07 -0.17 0.27 -0.04 2.15 2.28 1sr3A4 GLN 72 HB3 0.04 0.04 0.01 -0.04 2.02 2.07 1sr3A4 GLN 72 HG2 0.04 0.02 -0.07 -0.04 2.40 2.34 1sr3A4 GLN 72 HG3 0.05 0.11 0.03 -0.04 2.39 2.54 1sr3A4 GLN 72 HE21 0.02 -0.05 0.01 -0.04 6.97 6.91 1sr3A4 GLN 72 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 1sr3A4 ARG 73 H 0.07 -0.14 0.14 -0.55 8.46 7.99 1sr3A4 ARG 73 HA 0.04 0.03 0.49 -0.75 4.34 4.15 1sr3A4 ARG 73 HB2 0.03 0.12 0.11 -0.04 1.90 2.12 1sr3A4 ARG 73 HB3 0.02 0.05 0.04 -0.04 1.80 1.87 1sr3A4 ARG 73 HG2 0.07 -0.13 -0.18 -0.04 1.67 1.38 1sr3A4 ARG 73 HG3 0.06 0.16 -0.63 -0.04 1.67 1.22 1sr3A4 ARG 73 HD2 0.02 0.02 -0.06 -0.04 3.22 3.15 1sr3A4 ARG 73 HD3 0.04 -0.07 -0.11 -0.04 3.22 3.04 1sr3A4 ASP 74 H 0.01 0.55 0.16 -0.55 8.40 8.57 1sr3A4 ASP 74 HA 0.01 0.11 0.52 -0.75 4.63 4.52 1sr3A4 ASP 74 HB2 -0.01 0.07 0.04 -0.04 2.71 2.77 1sr3A4 ASP 74 HB3 -0.01 -0.22 0.02 -0.04 2.70 2.45 1sr3A4 PRO 75 HA 0.01 0.14 0.40 -0.51 4.44 4.48 1sr3A4 PRO 75 HB2 0.00 0.01 0.05 -0.04 2.28 2.30 1sr3A4 PRO 75 HB3 0.01 0.07 0.12 -0.04 2.02 2.17 1sr3A4 PRO 75 HG2 0.00 -0.02 0.05 -0.04 2.03 2.02 1sr3A4 PRO 75 HG3 0.01 0.05 0.08 -0.04 2.03 2.12 1sr3A4 PRO 75 HD2 0.00 -0.01 0.24 -0.04 3.68 3.88 1sr3A4 PRO 75 HD3 0.01 0.32 0.24 -0.04 3.65 4.19 1sr3A4 ASN 76 H -0.00 -0.01 -0.40 -0.55 8.53 7.57 1sr3A4 ASN 76 HA -0.00 0.16 0.66 -0.75 4.76 4.82 1sr3A4 ASN 76 HB2 -0.01 -0.05 -0.04 -0.04 2.88 2.74 1sr3A4 ASN 76 HB3 -0.01 0.00 0.04 -0.04 2.79 2.79 1sr3A4 ASN 76 HD21 -0.00 -0.03 -0.00 -0.04 7.03 6.96 1sr3A4 ASN 76 HD22 -0.00 0.03 -0.03 -0.04 7.74 7.69 1sr3A4 SER 77 H -0.01 0.41 -0.17 -0.55 8.46 8.15 1sr3A4 SER 77 HA -0.02 0.20 0.78 -0.75 4.49 4.69 1sr3A4 SER 77 HB2 -0.01 -0.04 -0.27 -0.04 3.95 3.58 1sr3A4 SER 77 HB3 -0.03 -0.17 0.05 -0.04 3.93 3.74 1sr3A4 LEU 78 H -0.04 0.16 0.15 -0.55 8.37 8.08 1sr3A4 LEU 78 HA -0.05 0.25 0.69 -0.75 4.35 4.48 1sr3A4 LEU 78 HB2 -0.10 0.06 0.01 -0.04 1.64 1.57 1sr3A4 LEU 78 HB3 -0.11 -0.29 0.17 -0.04 1.64 1.36 1sr3A4 LEU 78 HG -0.04 0.08 -0.17 -0.04 1.64 1.47 1sr3A4 LEU 78 HD13 -0.04 0.01 0.00 -0.04 0.93 0.86 1sr3A4 LEU 78 HD23 -0.05 0.02 -0.09 -0.04 0.89 0.73 1sr3A4 LYS 79 H -0.05 0.02 -0.08 -0.55 8.42 7.76 1sr3A4 LYS 79 HA -0.08 0.20 0.82 -0.75 4.32 4.50 1sr3A4 LYS 79 HB2 -0.02 -0.09 0.11 -0.04 1.87 1.82 1sr3A4 LYS 79 HB3 -0.01 0.05 -0.03 -0.04 1.79 1.76 1sr3A4 LYS 79 HG2 -0.05 -0.06 0.08 -0.04 1.46 1.39 1sr3A4 LYS 79 HG3 -0.02 -0.01 0.03 -0.04 1.46 1.42 1sr3A4 LYS 79 HD2 -0.02 0.25 0.13 -0.04 1.69 2.00 1sr3A4 LYS 79 HD3 -0.03 -0.00 -0.02 -0.04 1.68 1.59 1sr3A4 LYS 79 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1sr3A4 LYS 79 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 1sr3A4 VAL 80 H -0.01 0.83 0.38 -0.55 8.24 8.89 1sr3A4 VAL 80 HA 0.07 0.03 0.81 -0.75 4.13 4.29 1sr3A4 VAL 80 HB 0.31 -0.08 -0.25 -0.04 2.12 2.06 1sr3A4 VAL 80 HG13 0.13 0.04 -0.02 -0.04 0.97 1.07 1sr3A4 VAL 80 HG23 0.09 0.03 -0.30 -0.04 0.95 0.73 1sr3A4 THR 81 H 0.13 0.19 0.31 -0.55 8.28 8.35 1sr3A4 THR 81 HA 0.07 0.24 0.66 -0.75 4.39 4.61 1sr3A4 THR 81 HB 0.03 0.08 0.14 -0.04 4.32 4.53 1sr3A4 THR 81 HG23 -0.01 0.05 0.15 -0.04 1.22 1.36 1sr3A4 PHE 82 H -0.04 0.64 0.30 -0.55 8.34 8.69 1sr3A4 PHE 82 HA 0.07 0.32 -0.18 -0.75 4.62 4.08 1sr3A4 PHE 82 HB2 0.19 -0.02 0.10 -0.04 3.15 3.37 1sr3A4 PHE 82 HB3 0.18 0.05 0.16 -0.04 3.06 3.41 1sr3A4 PHE 82 HD2 0.12 0.02 -0.31 -0.04 7.28 7.07 1sr3A4 PHE 82 HE2 0.02 -0.00 -0.21 -0.04 7.38 7.15 1sr3A4 PHE 82 HZ 0.01 -0.02 -0.14 -0.04 7.32 7.14 1sr3A4 THR 83 H 0.34 0.28 0.16 -0.55 8.28 8.51 1sr3A4 THR 83 HA 0.02 0.18 0.89 -0.75 4.39 4.73 1sr3A4 THR 83 HB 0.09 -0.03 0.01 -0.04 4.32 4.36 1sr3A4 THR 83 HG23 0.04 0.01 -0.22 -0.04 1.22 1.01 1sr3A4 ILE 84 H 0.08 0.79 0.32 -0.55 8.25 8.89 1sr3A4 ILE 84 HA 0.21 0.19 0.90 -0.75 4.18 4.72 1sr3A4 ILE 84 HB 0.05 -0.04 -0.11 -0.04 1.89 1.75 1sr3A4 ILE 84 HG12 0.38 0.02 -0.34 -0.04 1.49 1.51 1sr3A4 ILE 84 HG13 0.02 -0.00 -0.26 -0.04 1.21 0.93 1sr3A4 ILE 84 HG23 0.11 0.00 -0.45 -0.04 0.93 0.55 1sr3A4 ILE 84 HD13 0.01 -0.01 -0.25 -0.04 0.88 0.60 1sr3A4 TYR 85 H 0.10 0.82 0.35 -0.55 8.29 9.01 1sr3A4 TYR 85 HA -0.00 0.15 0.99 -0.75 4.56 4.95 1sr3A4 TYR 85 HB2 0.01 0.21 0.23 -0.04 3.06 3.47 1sr3A4 TYR 85 HB3 0.01 -0.09 0.02 -0.04 2.98 2.89 1sr3A4 TYR 85 HD2 0.02 0.08 -0.01 -0.04 7.15 7.20 1sr3A4 TYR 85 HE2 0.00 0.05 -0.31 -0.04 6.85 6.55 1sr3A4 ASP 86 H 0.10 0.58 0.21 -0.55 8.40 8.75 1sr3A4 ASP 86 HA -0.42 0.10 -0.01 -0.75 4.63 3.55 1sr3A4 ASP 86 HB2 -0.09 0.11 0.35 -0.04 2.71 3.04 1sr3A4 ASP 86 HB3 -0.02 -0.09 0.21 -0.04 2.70 2.75 1sr3A4 ALA 87 H 0.00 0.14 0.14 -0.55 8.40 8.14 1sr3A4 ALA 87 HA 0.09 0.13 0.44 -0.75 4.34 4.25 1sr3A4 ALA 87 HB3 0.04 0.01 0.11 -0.04 1.41 1.54 1sr3A4 GLU 88 H 0.09 -0.12 -0.47 -0.55 8.60 7.55 1sr3A4 GLU 88 HA 0.17 0.19 0.10 -0.75 4.29 4.00 1sr3A4 GLU 88 HB2 0.12 -0.12 -0.00 -0.04 2.09 2.05 1sr3A4 GLU 88 HB3 0.30 0.12 0.03 -0.04 1.99 2.40 1sr3A4 GLU 88 HG2 0.07 -0.17 0.02 -0.04 2.34 2.22 1sr3A4 GLU 88 HG3 0.09 -0.06 -0.00 -0.04 2.34 2.34 1sr3A4 GLY 89 H 0.05 -0.09 -0.08 -0.55 8.43 7.76 1sr3A4 GLY 89 HA2 0.08 0.21 0.71 -0.51 4.01 4.50 1sr3A4 GLY 89 HA3 -0.19 0.08 0.40 -0.51 4.01 3.78 1sr3A4 SER 90 H -0.07 0.29 0.28 -0.55 8.46 8.41 1sr3A4 SER 90 HA 0.04 0.12 0.63 -0.75 4.49 4.54 1sr3A4 SER 90 HB2 0.10 0.04 -0.03 -0.04 3.95 4.02 1sr3A4 SER 90 HB3 0.11 0.05 -0.07 -0.04 3.93 3.98 1sr3A4 VAL 91 H 0.02 0.78 0.39 -0.55 8.24 8.88 1sr3A4 VAL 91 HA -0.04 0.05 0.75 -0.75 4.13 4.13 1sr3A4 VAL 91 HB -0.05 0.33 0.10 -0.04 2.12 2.46 1sr3A4 VAL 91 HG13 -0.08 -0.03 -0.14 -0.04 0.97 0.68 1sr3A4 VAL 91 HG23 -0.04 -0.01 -0.08 -0.04 0.95 0.77 1sr3A4 ASP 92 H -0.05 0.11 0.11 -0.55 8.40 8.03 1sr3A4 ASP 92 HA -0.08 0.12 0.83 -0.75 4.63 4.74 1sr3A4 ASP 92 HB2 -0.21 -0.10 0.13 -0.04 2.71 2.49 1sr3A4 ASP 92 HB3 -0.40 0.10 0.03 -0.04 2.70 2.39 1sr3A4 VAL 93 H -0.20 0.83 0.46 -0.55 8.24 8.77 1sr3A4 VAL 93 HA 0.04 0.29 0.90 -0.75 4.13 4.60 1sr3A4 VAL 93 HB -0.43 -0.01 -0.00 -0.04 2.12 1.64 1sr3A4 VAL 93 HG13 -0.31 -0.01 -0.29 -0.04 0.97 0.32 1sr3A4 VAL 93 HG23 -1.69 -0.03 -0.26 -0.04 0.95 -1.06 1sr3A4 SER 94 H 0.08 0.58 0.37 -0.55 8.46 8.95 1sr3A4 SER 94 HA 0.07 0.18 0.91 -0.75 4.49 4.89 1sr3A4 SER 94 HB2 0.09 0.09 0.16 -0.04 3.95 4.26 1sr3A4 SER 94 HB3 0.19 -0.01 0.12 -0.04 3.93 4.19 1sr3A4 TYR 95 H 0.14 0.53 0.23 -0.55 8.29 8.63 1sr3A4 TYR 95 HA -0.01 0.44 0.76 -0.75 4.56 4.99 1sr3A4 TYR 95 HB2 0.05 -0.08 -0.22 -0.04 3.06 2.77 1sr3A4 TYR 95 HB3 0.10 -0.06 -0.14 -0.04 2.98 2.85 1sr3A4 TYR 95 HD2 -0.00 0.07 -0.33 -0.04 7.15 6.85 1sr3A4 TYR 95 HE2 -0.04 0.16 -0.51 -0.04 6.85 6.42 1sr3A4 GLU 96 H -0.83 0.28 -0.07 -0.55 8.60 7.44 1sr3A4 GLU 96 HA -0.34 0.15 0.47 -0.75 4.29 3.82 1sr3A4 GLU 96 HB2 -0.11 0.04 -0.04 -0.04 2.09 1.94 1sr3A4 GLU 96 HB3 -0.15 0.05 0.07 -0.04 1.99 1.92 1sr3A4 GLU 96 HG2 -0.16 0.06 -0.38 -0.04 2.34 1.81 1sr3A4 GLU 96 HG3 -0.12 -0.14 -0.23 -0.04 2.34 1.81 1sr3A4 GLY 97 H -0.51 0.24 0.08 -0.55 8.43 7.70 1sr3A4 GLY 97 HA2 -0.19 0.01 0.24 -0.51 4.01 3.55 1sr3A4 GLY 97 HA3 -0.32 0.19 0.62 -0.51 4.01 3.99 1sr3A4 ILE 98 H -0.16 -0.02 0.14 -0.55 8.25 7.65 1sr3A4 ILE 98 HA -0.03 -0.03 0.36 -0.75 4.18 3.73 1sr3A4 ILE 98 HB -0.03 -0.04 0.09 -0.04 1.89 1.87 1sr3A4 ILE 98 HG12 -0.02 -0.04 0.08 -0.04 1.49 1.48 1sr3A4 ILE 98 HG13 -0.00 0.00 0.05 -0.04 1.21 1.21 1sr3A4 ILE 98 HG23 0.02 0.09 0.04 -0.04 0.93 1.04 1sr3A4 ILE 98 HD13 0.01 -0.02 0.06 -0.04 0.88 0.89 1sr3A4 LEU 99 H 0.02 0.08 0.07 -0.55 8.37 7.99 1sr3A4 LEU 99 HA 0.12 0.21 0.71 -0.75 4.35 4.63 1sr3A4 LEU 99 HB2 -0.08 -0.02 0.03 -0.04 1.64 1.52 1sr3A4 LEU 99 HB3 -0.23 0.11 0.02 -0.04 1.64 1.50 1sr3A4 LEU 99 HG 0.07 -0.09 -0.23 -0.04 1.64 1.34 1sr3A4 LEU 99 HD13 -0.50 -0.01 -0.11 -0.04 0.93 0.27 1sr3A4 LEU 99 HD23 -0.74 0.01 -0.09 -0.04 0.89 0.03 1sr3A4 PRO 100 HA 0.05 0.13 0.61 -0.51 4.44 4.73 1sr3A4 PRO 100 HB2 0.17 -0.20 0.00 -0.04 2.28 2.22 1sr3A4 PRO 100 HB3 0.13 0.06 0.15 -0.04 2.02 2.31 1sr3A4 PRO 100 HG2 0.18 -0.09 -0.02 -0.04 2.03 2.06 1sr3A4 PRO 100 HG3 0.13 0.26 0.18 -0.04 2.03 2.56 1sr3A4 PRO 100 HD2 -0.02 -0.00 0.15 -0.04 3.68 3.76 1sr3A4 PRO 100 HD3 -0.03 0.29 0.20 -0.04 3.65 4.07 1sr3A4 ASP 101 H 0.04 0.16 0.17 -0.55 8.40 8.22 1sr3A4 ASP 101 HA 0.06 0.16 0.49 -0.75 4.63 4.58 1sr3A4 ASP 101 HB2 0.02 -0.04 0.10 -0.04 2.71 2.74 1sr3A4 ASP 101 HB3 0.03 0.04 0.06 -0.04 2.70 2.78 1sr3A4 LEU 102 H 0.09 -0.08 -0.37 -0.55 8.37 7.45 1sr3A4 LEU 102 HA 0.06 0.12 0.46 -0.75 4.35 4.24 1sr3A4 LEU 102 HB2 0.21 -0.10 0.03 -0.04 1.64 1.73 1sr3A4 LEU 102 HB3 0.15 0.06 -0.06 -0.04 1.64 1.75 1sr3A4 LEU 102 HG 0.05 0.06 0.01 -0.04 1.64 1.72 1sr3A4 LEU 102 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.85 1sr3A4 LEU 102 HD23 0.12 0.01 0.00 -0.04 0.89 0.97 1sr3A4 PHE 103 H 0.22 0.20 -0.37 -0.55 8.34 7.84 1sr3A4 PHE 103 HA -0.05 -0.01 0.32 -0.75 4.62 4.13 1sr3A4 PHE 103 HB2 -0.05 -0.08 0.01 -0.04 3.15 2.99 1sr3A4 PHE 103 HB3 -0.05 0.17 0.02 -0.04 3.06 3.17 1sr3A4 PHE 103 HD2 -0.15 0.01 -0.25 -0.04 7.28 6.84 1sr3A4 PHE 103 HE2 -0.59 -0.05 -0.15 -0.04 7.38 6.55 1sr3A4 PHE 103 HZ -1.65 -0.08 -0.10 -0.04 7.32 5.45 1sr3A4 ARG 104 H -0.62 0.23 0.17 -0.55 8.46 7.69 1sr3A4 ARG 104 HA -0.09 0.13 0.55 -0.75 4.34 4.17 1sr3A4 ARG 104 HB2 -0.14 -0.01 -0.14 -0.04 1.90 1.57 1sr3A4 ARG 104 HB3 -0.08 -0.04 0.09 -0.04 1.80 1.73 1sr3A4 ARG 104 HG2 -0.04 0.18 -0.58 -0.04 1.67 1.19 1sr3A4 ARG 104 HG3 -0.04 -0.04 -0.09 -0.04 1.67 1.45 1sr3A4 ARG 104 HD2 -0.01 -0.11 0.04 -0.04 3.22 3.10 1sr3A4 ARG 104 HD3 0.02 0.21 0.03 -0.04 3.22 3.44 1sr3A4 GLU 105 H -0.11 0.18 0.13 -0.55 8.60 8.26 1sr3A4 GLU 105 HA -0.17 0.06 0.60 -0.75 4.29 4.03 1sr3A4 GLU 105 HB2 -0.04 0.04 0.16 -0.04 2.09 2.21 1sr3A4 GLU 105 HB3 -0.02 -0.01 0.03 -0.04 1.99 1.95 1sr3A4 GLU 105 HG2 0.01 -0.00 0.15 -0.04 2.34 2.46 1sr3A4 GLU 105 HG3 -0.00 0.03 0.10 -0.04 2.34 2.42 1sr3A4 GLY 106 H -0.08 0.38 0.15 -0.55 8.43 8.34 1sr3A4 GLY 106 HA2 0.07 0.10 0.30 -0.51 4.01 3.97 1sr3A4 GLY 106 HA3 -0.00 0.05 0.24 -0.51 4.01 3.79 1sr3A4 GLN 107 H -0.17 0.17 -0.03 -0.55 8.47 7.89 1sr3A4 GLN 107 HA -0.08 0.17 0.86 -0.75 4.36 4.56 1sr3A4 GLN 107 HB2 -0.09 0.02 0.08 -0.04 2.15 2.12 1sr3A4 GLN 107 HB3 -0.09 0.07 -0.09 -0.04 2.02 1.86 1sr3A4 GLN 107 HG2 -0.25 -0.00 -0.14 -0.04 2.40 1.97 1sr3A4 GLN 107 HG3 -0.30 -0.06 -0.14 -0.04 2.39 1.85 1sr3A4 GLN 107 HE21 -0.07 -0.07 -0.03 -0.04 6.97 6.77 1sr3A4 GLN 107 HE22 -0.03 0.10 0.02 -0.04 7.69 7.74 1sr3A4 GLY 108 H -0.07 0.18 0.14 -0.55 8.43 8.13 1sr3A4 GLY 108 HA2 -0.07 0.15 0.51 -0.51 4.01 4.08 1sr3A4 GLY 108 HA3 -0.05 0.01 0.30 -0.51 4.01 3.76 1sr3A4 VAL 109 H -0.01 0.76 0.51 -0.55 8.24 8.95 1sr3A4 VAL 109 HA -0.01 0.05 0.84 -0.75 4.13 4.26 1sr3A4 VAL 109 HB 0.15 0.17 0.17 -0.04 2.12 2.57 1sr3A4 VAL 109 HG13 -0.23 0.05 -0.19 -0.04 0.97 0.55 1sr3A4 VAL 109 HG23 0.26 -0.02 -0.20 -0.04 0.95 0.94 1sr3A4 VAL 110 H 0.03 0.78 0.35 -0.55 8.24 8.86 1sr3A4 VAL 110 HA 0.07 0.25 1.11 -0.75 4.13 4.81 1sr3A4 VAL 110 HB 0.04 -0.18 0.10 -0.04 2.12 2.04 1sr3A4 VAL 110 HG13 0.11 0.03 -0.06 -0.04 0.97 1.01 1sr3A4 VAL 110 HG23 0.25 0.02 -0.03 -0.04 0.95 1.15 1sr3A4 VAL 111 H -0.02 0.63 0.28 -0.55 8.24 8.58 1sr3A4 VAL 111 HA -0.01 0.03 0.80 -0.75 4.13 4.19 1sr3A4 VAL 111 HB -0.02 0.03 -0.02 -0.04 2.12 2.06 1sr3A4 VAL 111 HG13 -0.10 -0.01 -0.20 -0.04 0.97 0.63 1sr3A4 VAL 111 HG23 0.00 0.02 -0.05 -0.04 0.95 0.88 1sr3A4 GLN 112 H -0.05 0.20 0.29 -0.55 8.47 8.36 1sr3A4 GLN 112 HA -0.04 0.29 0.49 -0.75 4.36 4.35 1sr3A4 GLN 112 HB2 0.01 0.05 0.23 -0.04 2.15 2.39 1sr3A4 GLN 112 HB3 0.01 -0.09 -0.03 -0.04 2.02 1.87 1sr3A4 GLN 112 HG2 0.01 -0.03 -0.17 -0.04 2.40 2.18 1sr3A4 GLN 112 HG3 0.01 0.10 -0.03 -0.04 2.39 2.43 1sr3A4 GLN 112 HE21 0.03 0.00 -0.10 -0.04 6.97 6.87 1sr3A4 GLN 112 HE22 0.05 0.01 -0.05 -0.04 7.69 7.66 1sr3A4 GLY 113 H -0.03 0.71 0.30 -0.55 8.43 8.87 1sr3A4 GLY 113 HA2 -0.01 0.05 0.48 -0.51 4.01 4.01 1sr3A4 GLY 113 HA3 -0.03 0.22 0.46 -0.51 4.01 4.15 1sr3A4 GLU 114 H -0.07 0.49 0.17 -0.55 8.60 8.64 1sr3A4 GLU 114 HA -0.06 0.21 0.93 -0.75 4.29 4.61 1sr3A4 GLU 114 HB2 -0.06 -0.00 0.02 -0.04 2.09 2.01 1sr3A4 GLU 114 HB3 -0.06 0.17 -0.09 -0.04 1.99 1.98 1sr3A4 GLU 114 HG2 -0.03 0.01 -0.57 -0.04 2.34 1.71 1sr3A4 GLU 114 HG3 -0.03 -0.10 -0.46 -0.04 2.34 1.72 1sr3A4 LEU 115 H -0.08 0.45 0.14 -0.55 8.37 8.33 1sr3A4 LEU 115 HA -0.13 0.12 0.69 -0.75 4.35 4.27 1sr3A4 LEU 115 HB2 -0.13 -0.05 -0.09 -0.04 1.64 1.32 1sr3A4 LEU 115 HB3 -0.09 0.05 0.05 -0.04 1.64 1.60 1sr3A4 LEU 115 HG -0.09 -0.08 -0.40 -0.04 1.64 1.03 1sr3A4 LEU 115 HD13 -0.11 0.06 -0.40 -0.04 0.93 0.44 1sr3A4 LEU 115 HD23 -0.14 0.01 -0.42 -0.04 0.89 0.30 1sr3A4 GLU 116 H -0.14 0.63 0.21 -0.55 8.60 8.74 1sr3A4 GLU 116 HA -0.12 0.13 0.68 -0.75 4.29 4.24 1sr3A4 GLU 116 HB2 -0.43 0.03 0.03 -0.04 2.09 1.69 1sr3A4 GLU 116 HB3 -0.07 -0.10 0.19 -0.04 1.99 1.97 1sr3A4 GLU 116 HG2 -0.14 0.03 0.02 -0.04 2.34 2.21 1sr3A4 GLU 116 HG3 -0.17 -0.04 -0.04 -0.04 2.34 2.05 1sr3A4 LYS 117 H -0.04 0.31 0.24 -0.55 8.42 8.38 1sr3A4 LYS 117 HA -0.03 0.08 0.39 -0.75 4.32 4.00 1sr3A4 LYS 117 HB2 0.00 -0.06 -0.05 -0.04 1.87 1.73 1sr3A4 LYS 117 HB3 -0.01 -0.01 0.00 -0.04 1.79 1.74 1sr3A4 LYS 117 HG2 -0.02 0.01 0.17 -0.04 1.46 1.59 1sr3A4 LYS 117 HG3 -0.02 0.18 -0.12 -0.04 1.46 1.46 1sr3A4 LYS 117 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.62 1sr3A4 LYS 117 HD3 -0.01 0.03 0.01 -0.04 1.68 1.67 1sr3A4 LYS 117 HE2 0.00 0.03 -0.07 -0.04 2.99 2.91 1sr3A4 LYS 117 HE3 0.01 -0.06 -0.05 -0.04 2.99 2.85 1sr3A4 GLY 118 H -0.03 0.20 0.09 -0.55 8.43 8.15 1sr3A4 GLY 118 HA2 -0.02 0.11 0.39 -0.51 4.01 3.97 1sr3A4 GLY 118 HA3 -0.01 -0.01 0.34 -0.51 4.01 3.82 1sr3A4 ASN 119 H -0.01 0.08 0.42 -0.55 8.53 8.48 1sr3A4 ASN 119 HA -0.08 0.19 0.64 -0.75 4.76 4.77 1sr3A4 ASN 119 HB2 -0.05 -0.03 0.10 -0.04 2.88 2.86 1sr3A4 ASN 119 HB3 -0.08 -0.06 0.08 -0.04 2.79 2.69 1sr3A4 ASN 119 HD21 -0.05 0.03 -0.06 -0.04 7.03 6.91 1sr3A4 ASN 119 HD22 -0.06 0.02 0.02 -0.04 7.74 7.68 1sr3A4 HIS 120 H 0.06 0.34 0.30 -0.55 8.41 8.57 1sr3A4 HIS 120 HA -0.08 0.16 0.61 -0.75 4.63 4.57 1sr3A4 HIS 120 HB2 -0.05 -0.03 0.15 -0.04 3.26 3.29 1sr3A4 HIS 120 HB3 -0.05 -0.03 0.25 -0.04 3.20 3.32 1sr3A4 HIS 120 HD2 -0.10 0.15 -0.30 -0.04 6.97 6.68 1sr3A4 HIS 120 HE1 -0.03 0.03 -0.10 -0.04 7.75 7.60 1sr3A4 ILE 121 H 0.12 0.71 0.38 -0.55 8.25 8.91 1sr3A4 ILE 121 HA -0.14 0.27 0.73 -0.75 4.18 4.29 1sr3A4 ILE 121 HB -0.09 -0.10 0.07 -0.04 1.89 1.73 1sr3A4 ILE 121 HG12 -0.06 0.21 0.03 -0.04 1.49 1.64 1sr3A4 ILE 121 HG13 -0.10 -0.11 -0.17 -0.04 1.21 0.80 1sr3A4 ILE 121 HG23 -0.10 -0.01 -0.46 -0.04 0.93 0.32 1sr3A4 ILE 121 HD13 -0.12 0.00 -0.32 -0.04 0.88 0.40 1sr3A4 LEU 122 H -0.20 0.80 0.19 -0.55 8.37 8.62 1sr3A4 LEU 122 HA -0.13 0.17 0.82 -0.75 4.35 4.45 1sr3A4 LEU 122 HB2 -0.13 -0.01 0.15 -0.04 1.64 1.61 1sr3A4 LEU 122 HB3 -0.08 0.04 0.12 -0.04 1.64 1.68 1sr3A4 LEU 122 HG -0.14 0.03 -0.04 -0.04 1.64 1.45 1sr3A4 LEU 122 HD13 -0.09 0.02 0.00 -0.04 0.93 0.82 1sr3A4 LEU 122 HD23 -0.51 0.00 -0.19 -0.04 0.89 0.15 1sr3A4 ALA 123 H -0.04 0.40 0.17 -0.55 8.40 8.38 1sr3A4 ALA 123 HA -0.04 -0.05 0.35 -0.75 4.34 3.84 1sr3A4 ALA 123 HB3 -0.06 -0.01 -0.04 -0.04 1.41 1.25 1sr3A4 LYS 124 H 0.03 0.62 0.64 -0.55 8.42 9.16 1sr3A4 LYS 124 HA 0.13 0.19 0.84 -0.75 4.32 4.73 1sr3A4 LYS 124 HB2 0.04 0.03 0.14 -0.04 1.87 2.04 1sr3A4 LYS 124 HB3 0.02 -0.01 0.15 -0.04 1.79 1.92 1sr3A4 LYS 124 HG2 0.02 -0.06 -0.06 -0.04 1.46 1.32 1sr3A4 LYS 124 HG3 0.03 -0.03 -0.04 -0.04 1.46 1.38 1sr3A4 LYS 124 HD2 0.03 -0.04 -0.14 -0.04 1.69 1.50 1sr3A4 LYS 124 HD3 0.05 0.06 -0.18 -0.04 1.68 1.57 1sr3A4 LYS 124 HE2 0.02 0.02 0.00 -0.04 2.99 2.98 1sr3A4 LYS 124 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.89 1sr3A4 GLU 125 H 0.01 -0.03 0.27 -0.55 8.60 8.30 1sr3A4 GLU 125 HA 0.17 0.30 0.93 -0.75 4.29 4.94 1sr3A4 GLU 125 HB2 0.04 0.06 -0.02 -0.04 2.09 2.12 1sr3A4 GLU 125 HB3 0.05 0.04 -0.26 -0.04 1.99 1.78 1sr3A4 GLU 125 HG2 -0.00 -0.09 0.11 -0.04 2.34 2.32 1sr3A4 GLU 125 HG3 0.00 0.01 -0.18 -0.04 2.34 2.13 1sr3A4 VAL 126 H -0.15 -0.13 0.20 -0.55 8.24 7.61 1sr3A4 VAL 126 HA -0.10 0.04 0.57 -0.75 4.13 3.89 1sr3A4 VAL 126 HB -0.93 0.18 -0.13 -0.04 2.12 1.20 1sr3A4 VAL 126 HG13 -0.19 0.00 -0.12 -0.04 0.97 0.62 1sr3A4 VAL 126 HG23 -0.60 -0.04 -0.10 -0.04 0.95 0.17 1sr3A4 LEU 127 H 0.01 0.75 0.41 -0.55 8.37 8.99 1sr3A4 LEU 127 HA 0.07 0.25 0.84 -0.75 4.35 4.75 1sr3A4 LEU 127 HB2 -0.03 -0.03 0.07 -0.04 1.64 1.61 1sr3A4 LEU 127 HB3 -0.14 -0.10 0.03 -0.04 1.64 1.39 1sr3A4 LEU 127 HG 0.02 -0.09 -0.43 -0.04 1.64 1.10 1sr3A4 LEU 127 HD13 0.05 0.00 -0.14 -0.04 0.93 0.80 1sr3A4 LEU 127 HD23 0.14 0.07 -0.17 -0.04 0.89 0.88 1sr3A4 ALA 128 H -0.90 0.15 0.10 -0.55 8.40 7.21 1sr3A4 ALA 128 HA -0.04 0.22 0.91 -0.75 4.34 4.66 1sr3A4 ALA 128 HB3 0.14 0.04 -0.05 -0.04 1.41 1.50 1sr3A4 LYS 129 H -0.26 0.04 -0.26 -0.55 8.42 7.39 1sr3A4 LYS 129 HA -0.13 -0.04 0.23 -0.75 4.32 3.62 1sr3A4 LYS 129 HB2 -0.05 0.19 -0.26 -0.04 1.87 1.71 1sr3A4 LYS 129 HB3 -0.04 0.02 0.16 -0.04 1.79 1.89 1sr3A4 LYS 129 HG2 -0.02 -0.07 -0.11 -0.04 1.46 1.21 1sr3A4 LYS 129 HG3 0.00 0.03 -0.22 -0.04 1.46 1.23 1sr3A4 LYS 129 HD2 -0.03 -0.04 -0.01 -0.04 1.69 1.58 1sr3A4 LYS 129 HD3 0.00 0.01 -0.05 -0.04 1.68 1.61 1sr3A4 LYS 129 HE2 -0.03 0.00 -0.04 -0.04 2.99 2.88 1sr3A4 LYS 129 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 1sr3A4 HIS 130 H -0.60 -0.05 -0.32 -0.55 8.41 6.89 1sr3A4 HIS 130 HA 0.01 0.23 0.47 -0.75 4.63 4.59 1sr3A4 HIS 130 HB2 0.02 0.06 0.11 -0.04 3.26 3.41 1sr3A4 HIS 130 HB3 0.02 0.14 -0.07 -0.04 3.20 3.25 1sr3A4 HIS 130 HD2 0.04 0.09 0.00 -0.04 6.97 7.05 1sr3A4 HIS 130 HE1 0.03 0.07 -0.06 -0.04 7.75 7.75 1sr3A4 ASP 131 H 0.04 0.17 -0.65 -0.55 8.40 7.41 1sr3A4 ASP 131 HA 0.04 0.02 0.27 -0.75 4.63 4.21 1sr3A4 ASP 131 HB2 0.04 0.02 -0.08 -0.04 2.71 2.64 1sr3A4 ASP 131 HB3 0.06 0.14 -0.06 -0.04 2.70 2.80 1sr3A4 GLU 132 H 0.07 0.07 -0.00 -0.55 8.60 8.19 1sr3A4 GLU 132 HA 0.09 0.23 0.72 -0.75 4.29 4.57 1sr3A4 GLU 132 HB2 0.12 -0.05 -0.07 -0.04 2.09 2.05 1sr3A4 GLU 132 HB3 0.21 0.13 -0.21 -0.04 1.99 2.08 1sr3A4 GLU 132 HG2 0.17 0.04 -0.15 -0.04 2.34 2.36 1sr3A4 GLU 132 HG3 0.13 -0.16 -0.25 -0.04 2.34 2.03 1sr3A4 ASN 133 H 0.10 0.09 0.06 -0.55 8.53 8.23 1sr3A4 ASN 133 HA 0.08 0.05 0.03 -0.75 4.76 4.16 1sr3A4 ASN 133 HB2 0.05 0.13 0.17 -0.04 2.88 3.19 1sr3A4 ASN 133 HB3 0.09 0.00 0.04 -0.04 2.79 2.88 1sr3A4 ASN 133 HD21 0.14 0.01 -0.10 -0.04 7.03 7.04 1sr3A4 ASN 133 HD22 0.09 -0.02 -0.02 -0.04 7.74 7.75 1sr3A4 TYR 134 H 0.17 0.18 0.13 -0.55 8.29 8.22 1sr3A4 TYR 134 HA 0.03 0.15 0.81 -0.75 4.56 4.80 1sr3A4 TYR 134 HB2 0.02 0.01 -0.30 -0.04 3.06 2.75 1sr3A4 TYR 134 HB3 0.02 -0.01 0.03 -0.04 2.98 2.97 1sr3A4 TYR 134 HD2 0.02 -0.03 -0.25 -0.04 7.15 6.85 1sr3A4 TYR 134 HE2 0.01 -0.04 -0.08 -0.04 6.85 6.70 1sr3A4 THR 135 H -0.22 0.18 0.13 -0.55 8.28 7.83 1sr3A4 THR 135 HA 0.02 0.16 0.82 -0.75 4.39 4.64 1sr3A4 THR 135 HB -0.10 0.02 0.07 -0.04 4.32 4.27 1sr3A4 THR 135 HG23 -0.02 0.04 0.00 -0.04 1.22 1.20 1sr3A4 PRO 136 HA 0.07 0.16 0.60 -0.51 4.44 4.76 1sr3A4 PRO 136 HB2 0.06 -0.07 0.07 -0.04 2.28 2.29 1sr3A4 PRO 136 HB3 0.13 0.05 0.08 -0.04 2.02 2.25 1sr3A4 PRO 136 HG2 0.04 -0.00 -0.06 -0.04 2.03 1.96 1sr3A4 PRO 136 HG3 0.07 0.07 0.03 -0.04 2.03 2.16 1sr3A4 PRO 136 HD2 0.03 0.08 0.17 -0.04 3.68 3.92 1sr3A4 PRO 136 HD3 0.10 0.24 0.17 -0.04 3.65 4.13 1sr3A4 PRO 137 HA -0.02 0.18 0.61 -0.51 4.44 4.71 1sr3A4 PRO 137 HB2 0.00 0.05 -0.05 -0.04 2.28 2.24 1sr3A4 PRO 137 HB3 -0.00 0.08 0.08 -0.04 2.02 2.13 1sr3A4 PRO 137 HG2 0.02 -0.00 0.09 -0.04 2.03 2.10 1sr3A4 PRO 137 HG3 0.03 0.09 0.07 -0.04 2.03 2.17 1sr3A4 PRO 137 HD2 0.05 0.10 0.22 -0.04 3.68 4.01 1sr3A4 PRO 137 HD3 0.04 0.19 0.15 -0.04 3.65 4.00 1sr3A4 GLU 138 H 0.02 0.19 -0.06 -0.55 8.60 8.20 1sr3A4 GLU 138 HA 0.01 0.12 0.17 -0.75 4.29 3.84 1sr3A4 GLU 138 HB2 0.01 -0.00 0.07 -0.04 2.09 2.13 1sr3A4 GLU 138 HB3 0.02 0.03 0.10 -0.04 1.99 2.10 1sr3A4 GLU 138 HG2 0.01 0.00 0.04 -0.04 2.34 2.35 1sr3A4 GLU 138 HG3 0.01 0.03 -0.03 -0.04 2.34 2.31 1sr3A4 VAL 139 H 0.00 0.31 -0.67 -0.55 8.24 7.33 1sr3A4 VAL 139 HA 0.00 0.11 0.63 -0.75 4.13 4.12 1sr3A4 VAL 139 HB 0.00 0.04 -0.10 -0.04 2.12 2.03 1sr3A4 VAL 139 HG13 0.01 -0.00 -0.24 -0.04 0.97 0.70 1sr3A4 VAL 139 HG23 0.00 -0.04 -0.35 -0.04 0.95 0.53 1sr3A4 GLU 140 H -0.01 0.13 -0.01 -0.55 8.60 8.17 1sr3A4 GLU 140 HA -0.01 0.11 0.53 -0.75 4.29 4.17 1sr3A4 GLU 140 HB2 -0.01 0.04 0.01 -0.04 2.09 2.09 1sr3A4 GLU 140 HB3 -0.02 0.01 0.09 -0.04 1.99 2.04 1sr3A4 GLU 140 HG2 -0.02 0.03 0.23 -0.04 2.34 2.53 1sr3A4 GLU 140 HG3 -0.01 -0.09 0.20 -0.04 2.34 2.39 1sr3A4 LYS 141 H -0.00 0.16 -0.14 -0.55 8.42 7.88 1sr3A4 LYS 141 HA -0.00 0.09 0.39 -0.75 4.32 4.05 1sr3A4 LYS 141 HB2 -0.00 0.16 -0.13 -0.04 1.87 1.86 1sr3A4 LYS 141 HB3 -0.00 -0.03 0.09 -0.04 1.79 1.80 1sr3A4 LYS 141 HG2 -0.00 0.03 0.06 -0.04 1.46 1.51 1sr3A4 LYS 141 HG3 -0.00 -0.01 0.02 -0.04 1.46 1.43 1sr3A4 LYS 141 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.60 1sr3A4 LYS 141 HD3 -0.00 -0.03 -0.06 -0.04 1.68 1.55 1sr3A4 LYS 141 HE2 -0.00 -0.03 -0.12 -0.04 2.99 2.80 1sr3A4 LYS 141 HE3 -0.00 0.03 -0.43 -0.04 2.99 2.55 1sr3A4 ALA 142 H -0.00 0.25 -0.03 -0.55 8.40 8.08 1sr3A4 ALA 142 HA 0.00 0.08 0.34 -0.75 4.34 4.01 1sr3A4 ALA 142 HB3 0.00 0.01 -0.02 -0.04 1.41 1.36 1sr3A4 MET 143 H 0.00 0.03 -0.12 -0.55 8.47 7.83 1sr3A4 MET 143 HA 0.00 0.15 0.39 -0.75 4.52 4.31 1sr3A4 MET 143 HB2 0.00 0.01 -0.02 -0.04 2.15 2.10 1sr3A4 MET 143 HB3 0.00 0.05 0.03 -0.04 2.03 2.07 1sr3A4 MET 143 HG2 0.00 -0.07 -0.25 -0.04 2.63 2.27 1sr3A4 MET 143 HG3 0.00 0.04 0.04 -0.04 2.56 2.60 1sr3A4 MET 143 HE3 0.00 -0.01 0.06 -0.04 2.10 2.12