============================================================================= 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 0.460 -5.881 -3.903 -99.200 -91.000 TYR 9 0.840 -3.282 -9.600 1.885 -99.200 -91.000 TYR 16 0.840 -16.089 -7.753 -2.765 -99.200 -91.000 PHE 53 1.000 -3.602 6.946 -0.775 -99.200 -91.000 TYR 56 0.840 -11.458 3.258 -7.882 -99.200 -91.000 TYR 66 0.840 3.548 8.106 3.285 -99.200 -91.000 PHE 74 1.000 -1.034 8.938 -4.207 -99.200 -91.000 HIS 91 0.900 -6.870 3.989 8.362 -99.200 -91.000 HIS 101 0.900 7.507 5.240 -7.676 -99.200 -91.000 TYR 105 0.840 15.074 -7.056 0.453 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sr3A6 LEU 30 HA -0.00 -0.08 0.16 -0.75 4.35 3.67 1sr3A6 LEU 30 HB2 -0.00 -0.01 0.06 -0.04 1.64 1.64 1sr3A6 LEU 30 HB3 -0.00 -0.00 0.13 -0.04 1.64 1.73 1sr3A6 LEU 30 HG -0.00 -0.02 -0.17 -0.04 1.64 1.41 1sr3A6 LEU 30 HD13 -0.00 -0.00 -0.02 -0.04 0.93 0.87 1sr3A6 LEU 30 HD23 0.00 0.00 0.01 -0.04 0.89 0.87 1sr3A6 ARG 31 H -0.00 0.21 0.03 -0.55 8.46 8.14 1sr3A6 ARG 31 HA -0.00 0.08 0.48 -0.75 4.34 4.15 1sr3A6 ARG 31 HB2 -0.00 0.12 -0.05 -0.04 1.90 1.92 1sr3A6 ARG 31 HB3 -0.00 -0.04 0.07 -0.04 1.80 1.79 1sr3A6 ARG 31 HG2 -0.00 -0.04 -0.24 -0.04 1.67 1.34 1sr3A6 ARG 31 HG3 0.00 0.03 0.02 -0.04 1.67 1.68 1sr3A6 ARG 31 HD2 -0.00 -0.03 -0.06 -0.04 3.22 3.08 1sr3A6 ARG 31 HD3 -0.00 -0.02 -0.07 -0.04 3.22 3.09 1sr3A6 SER 32 H -0.00 0.38 0.16 -0.55 8.46 8.45 1sr3A6 SER 32 HA -0.01 0.11 0.25 -0.75 4.49 4.09 1sr3A6 SER 32 HB2 -0.01 0.18 0.10 -0.04 3.95 4.17 1sr3A6 SER 32 HB3 -0.01 0.01 0.00 -0.04 3.93 3.89 1sr3A6 ASN 33 H -0.01 0.14 0.04 -0.55 8.53 8.15 1sr3A6 ASN 33 HA 0.00 0.20 0.72 -0.75 4.76 4.93 1sr3A6 ASN 33 HB2 -0.00 -0.03 -0.03 -0.04 2.88 2.78 1sr3A6 ASN 33 HB3 0.00 0.01 0.16 -0.04 2.79 2.92 1sr3A6 ASN 33 HD21 -0.00 -0.10 -0.34 -0.04 7.03 6.54 1sr3A6 ASN 33 HD22 0.00 0.04 -0.11 -0.04 7.74 7.63 1sr3A6 ILE 34 H -0.01 0.07 -0.04 -0.55 8.25 7.73 1sr3A6 ILE 34 HA -0.02 0.07 0.44 -0.75 4.18 3.93 1sr3A6 ILE 34 HB -0.02 0.04 0.01 -0.04 1.89 1.88 1sr3A6 ILE 34 HG12 -0.03 0.03 0.03 -0.04 1.49 1.49 1sr3A6 ILE 34 HG13 -0.02 -0.16 0.06 -0.04 1.21 1.05 1sr3A6 ILE 34 HG23 -0.02 0.05 0.06 -0.04 0.93 0.97 1sr3A6 ILE 34 HD13 -0.02 0.02 0.01 -0.04 0.88 0.84 1sr3A6 ASP 35 H -0.01 0.06 0.14 -0.55 8.40 8.05 1sr3A6 ASP 35 HA 0.03 0.00 0.44 -0.75 4.63 4.34 1sr3A6 ASP 35 HB2 0.03 -0.04 0.18 -0.04 2.71 2.83 1sr3A6 ASP 35 HB3 0.06 0.08 0.04 -0.04 2.70 2.84 1sr3A6 LEU 36 H 0.03 0.08 0.22 -0.55 8.37 8.15 1sr3A6 LEU 36 HA -0.03 0.12 0.51 -0.75 4.35 4.19 1sr3A6 LEU 36 HB2 -0.19 -0.07 0.11 -0.04 1.64 1.44 1sr3A6 LEU 36 HB3 -0.01 0.11 0.10 -0.04 1.64 1.80 1sr3A6 LEU 36 HG 0.06 -0.02 0.11 -0.04 1.64 1.76 1sr3A6 LEU 36 HD13 0.15 0.02 -0.14 -0.04 0.93 0.91 1sr3A6 LEU 36 HD23 0.19 0.03 0.01 -0.04 0.89 1.08 1sr3A6 PHE 37 H -0.30 0.23 0.19 -0.55 8.34 7.91 1sr3A6 PHE 37 HA -0.07 0.09 0.65 -0.75 4.62 4.55 1sr3A6 PHE 37 HB2 -0.09 0.12 -0.38 -0.04 3.15 2.76 1sr3A6 PHE 37 HB3 -0.14 -0.04 -0.10 -0.04 3.06 2.74 1sr3A6 PHE 37 HD2 -0.04 -0.00 -0.15 -0.04 7.28 7.04 1sr3A6 PHE 37 HE2 -0.01 -0.00 -0.03 -0.04 7.38 7.30 1sr3A6 PHE 37 HZ -0.01 -0.01 -0.08 -0.04 7.32 7.18 1sr3A6 TYR 38 H -0.63 0.37 0.17 -0.55 8.29 7.65 1sr3A6 TYR 38 HA 0.03 0.06 0.81 -0.75 4.56 4.71 1sr3A6 TYR 38 HB2 -0.18 0.24 0.04 -0.04 3.06 3.12 1sr3A6 TYR 38 HB3 -0.06 -0.06 -0.00 -0.04 2.98 2.82 1sr3A6 TYR 38 HD2 -0.04 -0.02 -0.09 -0.04 7.15 6.95 1sr3A6 TYR 38 HE2 -0.00 -0.06 -0.09 -0.04 6.85 6.66 1sr3A6 THR 39 H 0.18 0.08 0.19 -0.55 8.28 8.18 1sr3A6 THR 39 HA 0.06 0.40 0.88 -0.75 4.39 4.97 1sr3A6 THR 39 HB 0.05 0.17 0.08 -0.04 4.32 4.59 1sr3A6 THR 39 HG23 0.15 0.04 -0.16 -0.04 1.22 1.21 1sr3A6 PRO 40 HA 0.05 0.12 0.41 -0.51 4.44 4.51 1sr3A6 PRO 40 HB2 0.05 0.07 -0.05 -0.04 2.28 2.30 1sr3A6 PRO 40 HB3 0.05 0.08 -0.07 -0.04 2.02 2.04 1sr3A6 PRO 40 HG2 -0.01 0.11 -0.28 -0.04 2.03 1.81 1sr3A6 PRO 40 HG3 0.01 0.03 -0.23 -0.04 2.03 1.81 1sr3A6 PRO 40 HD2 0.01 0.12 0.15 -0.04 3.68 3.92 1sr3A6 PRO 40 HD3 0.02 0.20 -0.11 -0.04 3.65 3.72 1sr3A6 GLY 41 H 0.08 0.40 -0.19 -0.55 8.43 8.19 1sr3A6 GLY 41 HA2 0.18 0.08 0.30 -0.51 4.01 4.07 1sr3A6 GLY 41 HA3 -0.02 0.11 0.46 -0.51 4.01 4.06 1sr3A6 GLU 42 H 0.07 0.19 -0.01 -0.55 8.60 8.31 1sr3A6 GLU 42 HA 0.12 0.18 0.14 -0.75 4.29 3.97 1sr3A6 GLU 42 HB2 0.14 -0.09 0.19 -0.04 2.09 2.29 1sr3A6 GLU 42 HB3 0.18 -0.02 0.05 -0.04 1.99 2.15 1sr3A6 GLU 42 HG2 0.06 0.23 0.18 -0.04 2.34 2.77 1sr3A6 GLU 42 HG3 0.04 0.03 0.07 -0.04 2.34 2.45 1sr3A6 ILE 43 H 0.09 0.08 -0.31 -0.55 8.25 7.56 1sr3A6 ILE 43 HA -0.04 0.12 0.48 -0.75 4.18 3.98 1sr3A6 ILE 43 HB 0.02 -0.05 0.00 -0.04 1.89 1.81 1sr3A6 ILE 43 HG12 -0.17 -0.01 -0.08 -0.04 1.49 1.19 1sr3A6 ILE 43 HG13 0.03 0.03 -0.09 -0.04 1.21 1.14 1sr3A6 ILE 43 HG23 -0.06 0.02 -0.09 -0.04 0.93 0.77 1sr3A6 ILE 43 HD13 -0.15 0.02 -0.20 -0.04 0.88 0.50 1sr3A6 LEU 44 H 0.14 0.22 -0.41 -0.55 8.37 7.78 1sr3A6 LEU 44 HA -0.00 0.19 0.60 -0.75 4.35 4.38 1sr3A6 LEU 44 HB2 0.20 -0.00 0.04 -0.04 1.64 1.83 1sr3A6 LEU 44 HB3 -0.01 0.07 -0.00 -0.04 1.64 1.65 1sr3A6 LEU 44 HG 0.12 -0.27 -0.14 -0.04 1.64 1.31 1sr3A6 LEU 44 HD13 0.16 0.01 -0.15 -0.04 0.93 0.91 1sr3A6 LEU 44 HD23 0.03 0.06 -0.20 -0.04 0.89 0.74 1sr3A6 TYR 45 H 0.39 0.43 0.16 -0.55 8.29 8.72 1sr3A6 TYR 45 HA 0.01 0.12 0.55 -0.75 4.56 4.49 1sr3A6 TYR 45 HB2 0.03 -0.11 0.09 -0.04 3.06 3.02 1sr3A6 TYR 45 HB3 0.02 0.05 0.05 -0.04 2.98 3.06 1sr3A6 TYR 45 HD2 0.02 0.02 0.05 -0.04 7.15 7.20 1sr3A6 TYR 45 HE2 0.02 -0.01 -0.18 -0.04 6.85 6.64 1sr3A6 GLY 46 H 0.19 0.05 0.07 -0.55 8.43 8.18 1sr3A6 GLY 46 HA2 0.08 0.12 0.29 -0.51 4.01 4.00 1sr3A6 GLY 46 HA3 0.08 0.13 0.37 -0.51 4.01 4.09 1sr3A6 LYS 47 H 0.11 0.14 0.20 -0.55 8.42 8.31 1sr3A6 LYS 47 HA 0.12 -0.02 0.52 -0.75 4.32 4.19 1sr3A6 LYS 47 HB2 0.19 -0.00 0.27 -0.04 1.87 2.28 1sr3A6 LYS 47 HB3 0.08 -0.23 0.28 -0.04 1.79 1.88 1sr3A6 LYS 47 HG2 0.03 0.01 0.00 -0.04 1.46 1.46 1sr3A6 LYS 47 HG3 0.03 -0.09 0.08 -0.04 1.46 1.44 1sr3A6 LYS 47 HD2 0.08 0.01 0.09 -0.04 1.69 1.83 1sr3A6 LYS 47 HD3 0.16 0.04 0.02 -0.04 1.68 1.85 1sr3A6 LYS 47 HE2 -0.13 -0.08 0.06 -0.04 2.99 2.81 1sr3A6 LYS 47 HE3 -0.62 0.32 0.15 -0.04 2.99 2.80 1sr3A6 ARG 48 H 0.05 0.06 0.30 -0.55 8.46 8.31 1sr3A6 ARG 48 HA 0.03 0.20 0.36 -0.75 4.34 4.17 1sr3A6 ARG 48 HB2 0.01 -0.07 0.15 -0.04 1.90 1.94 1sr3A6 ARG 48 HB3 0.00 0.08 0.10 -0.04 1.80 1.94 1sr3A6 ARG 48 HG2 0.02 0.08 0.01 -0.04 1.67 1.74 1sr3A6 ARG 48 HG3 0.02 -0.01 0.10 -0.04 1.67 1.73 1sr3A6 ARG 48 HD2 -0.05 -0.02 -0.00 -0.04 3.22 3.11 1sr3A6 ARG 48 HD3 -0.02 -0.05 0.02 -0.04 3.22 3.13 1sr3A6 GLU 49 H 0.01 -0.07 -0.11 -0.55 8.60 7.89 1sr3A6 GLU 49 HA -0.00 0.15 0.56 -0.75 4.29 4.25 1sr3A6 GLU 49 HB2 -0.01 -0.11 0.08 -0.04 2.09 2.00 1sr3A6 GLU 49 HB3 -0.01 0.08 -0.12 -0.04 1.99 1.91 1sr3A6 GLU 49 HG2 -0.02 0.07 0.03 -0.04 2.34 2.38 1sr3A6 GLU 49 HG3 -0.02 -0.04 0.01 -0.04 2.34 2.26 1sr3A6 THR 50 H 0.02 -0.11 -0.19 -0.55 8.28 7.45 1sr3A6 THR 50 HA 0.01 0.23 0.62 -0.75 4.39 4.50 1sr3A6 THR 50 HB 0.02 0.09 -0.09 -0.04 4.32 4.30 1sr3A6 THR 50 HG23 0.00 0.02 -0.23 -0.04 1.22 0.97 1sr3A6 GLN 51 H 0.04 0.38 0.09 -0.55 8.47 8.43 1sr3A6 GLN 51 HA 0.06 -0.14 0.40 -0.75 4.36 3.92 1sr3A6 GLN 51 HB2 0.03 0.06 -0.02 -0.04 2.15 2.18 1sr3A6 GLN 51 HB3 0.03 0.02 0.10 -0.04 2.02 2.14 1sr3A6 GLN 51 HG2 0.04 0.01 -0.06 -0.04 2.40 2.35 1sr3A6 GLN 51 HG3 0.05 -0.07 -0.13 -0.04 2.39 2.20 1sr3A6 GLN 51 HE21 0.04 0.51 0.08 -0.04 6.97 7.55 1sr3A6 GLN 51 HE22 0.02 0.05 -0.13 -0.04 7.69 7.59 1sr3A6 GLN 52 H 0.08 -0.20 0.06 -0.55 8.47 7.87 1sr3A6 GLN 52 HA 0.04 0.27 0.84 -0.75 4.36 4.76 1sr3A6 GLN 52 HB2 0.10 -0.15 0.02 -0.04 2.15 2.07 1sr3A6 GLN 52 HB3 0.07 0.09 0.02 -0.04 2.02 2.16 1sr3A6 GLN 52 HG2 0.03 0.14 -0.11 -0.04 2.40 2.43 1sr3A6 GLN 52 HG3 0.04 -0.10 -0.56 -0.04 2.39 1.73 1sr3A6 GLN 52 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.91 1sr3A6 GLN 52 HE22 0.02 0.05 -0.02 -0.04 7.69 7.70 1sr3A6 MET 53 H 0.14 -0.28 0.16 -0.55 8.47 7.94 1sr3A6 MET 53 HA 0.10 -0.06 0.37 -0.75 4.52 4.17 1sr3A6 MET 53 HB2 0.01 0.16 0.04 -0.04 2.15 2.32 1sr3A6 MET 53 HB3 -0.03 0.16 0.10 -0.04 2.03 2.21 1sr3A6 MET 53 HG2 0.06 -0.26 0.11 -0.04 2.63 2.50 1sr3A6 MET 53 HG3 0.04 -0.02 -0.23 -0.04 2.56 2.31 1sr3A6 MET 53 HE3 0.02 0.00 -0.43 -0.04 2.10 1.64 1sr3A6 PRO 54 HA -0.12 0.13 0.73 -0.51 4.44 4.67 1sr3A6 PRO 54 HB2 -0.34 0.15 -0.15 -0.04 2.28 1.90 1sr3A6 PRO 54 HB3 -1.02 -0.02 -0.02 -0.04 2.02 0.92 1sr3A6 PRO 54 HG2 -0.34 0.08 -0.05 -0.04 2.03 1.68 1sr3A6 PRO 54 HG3 -0.92 -0.06 -0.06 -0.04 2.03 0.96 1sr3A6 PRO 54 HD2 -0.21 0.18 0.20 -0.04 3.68 3.81 1sr3A6 PRO 54 HD3 -0.56 -0.02 0.08 -0.04 3.65 3.10 1sr3A6 GLU 55 H -0.06 0.13 0.06 -0.55 8.60 8.18 1sr3A6 GLU 55 HA -0.05 0.16 0.66 -0.75 4.29 4.30 1sr3A6 GLU 55 HB2 -0.03 0.03 -0.02 -0.04 2.09 2.03 1sr3A6 GLU 55 HB3 -0.03 -0.11 -0.07 -0.04 1.99 1.75 1sr3A6 GLU 55 HG2 -0.02 0.03 0.00 -0.04 2.34 2.31 1sr3A6 GLU 55 HG3 -0.01 0.06 -0.05 -0.04 2.34 2.29 1sr3A6 VAL 56 H -0.04 0.19 0.11 -0.55 8.24 7.95 1sr3A6 VAL 56 HA -0.06 0.04 0.37 -0.75 4.13 3.72 1sr3A6 VAL 56 HB -0.03 -0.01 0.09 -0.04 2.12 2.13 1sr3A6 VAL 56 HG13 -0.03 -0.01 -0.06 -0.04 0.97 0.82 1sr3A6 VAL 56 HG23 -0.04 0.01 0.04 -0.04 0.95 0.91 1sr3A6 GLY 57 H -0.03 -0.02 -0.54 -0.55 8.43 7.29 1sr3A6 GLY 57 HA2 -0.03 0.26 0.79 -0.51 4.01 4.51 1sr3A6 GLY 57 HA3 -0.02 -0.02 0.35 -0.51 4.01 3.81 1sr3A6 GLN 58 H -0.04 0.35 -0.17 -0.55 8.47 8.06 1sr3A6 GLN 58 HA -0.01 0.09 0.11 -0.75 4.36 3.80 1sr3A6 GLN 58 HB2 0.00 -0.05 0.23 -0.04 2.15 2.29 1sr3A6 GLN 58 HB3 -0.01 0.09 0.11 -0.04 2.02 2.16 1sr3A6 GLN 58 HG2 -0.04 -0.10 -0.01 -0.04 2.40 2.21 1sr3A6 GLN 58 HG3 -0.04 0.05 -0.33 -0.04 2.39 2.03 1sr3A6 GLN 58 HE21 -0.07 -0.07 -0.01 -0.04 6.97 6.78 1sr3A6 GLN 58 HE22 0.09 0.03 0.04 -0.04 7.69 7.81 1sr3A6 ARG 59 H 0.00 0.13 0.18 -0.55 8.46 8.23 1sr3A6 ARG 59 HA -0.01 0.14 0.78 -0.75 4.34 4.50 1sr3A6 ARG 59 HB2 0.01 0.14 0.16 -0.04 1.90 2.16 1sr3A6 ARG 59 HB3 0.01 -0.05 0.14 -0.04 1.80 1.87 1sr3A6 ARG 59 HG2 0.03 -0.04 0.01 -0.04 1.67 1.63 1sr3A6 ARG 59 HG3 0.03 -0.01 -0.29 -0.04 1.67 1.35 1sr3A6 ARG 59 HD2 0.03 -0.03 -0.03 -0.04 3.22 3.15 1sr3A6 ARG 59 HD3 0.02 0.02 -0.01 -0.04 3.22 3.22 1sr3A6 LEU 60 H -0.01 0.43 0.19 -0.55 8.37 8.44 1sr3A6 LEU 60 HA 0.07 0.09 0.25 -0.75 4.35 4.00 1sr3A6 LEU 60 HB2 0.20 0.01 -0.03 -0.04 1.64 1.79 1sr3A6 LEU 60 HB3 0.11 0.15 0.08 -0.04 1.64 1.95 1sr3A6 LEU 60 HG -0.27 -0.02 -0.23 -0.04 1.64 1.09 1sr3A6 LEU 60 HD13 -0.09 0.02 -0.38 -0.04 0.93 0.44 1sr3A6 LEU 60 HD23 -0.08 -0.02 -0.42 -0.04 0.89 0.32 1sr3A6 ARG 61 H 0.03 0.22 0.08 -0.55 8.46 8.24 1sr3A6 ARG 61 HA -0.11 0.16 0.89 -0.75 4.34 4.52 1sr3A6 ARG 61 HB2 -0.10 0.13 0.21 -0.04 1.90 2.10 1sr3A6 ARG 61 HB3 -0.55 -0.00 -0.03 -0.04 1.80 1.18 1sr3A6 ARG 61 HG2 0.03 0.04 0.02 -0.04 1.67 1.72 1sr3A6 ARG 61 HG3 0.01 -0.08 -0.02 -0.04 1.67 1.54 1sr3A6 ARG 61 HD2 0.31 0.00 -0.03 -0.04 3.22 3.45 1sr3A6 ARG 61 HD3 0.12 -0.04 -0.06 -0.04 3.22 3.20 1sr3A6 VAL 62 H -0.24 0.75 0.22 -0.55 8.24 8.42 1sr3A6 VAL 62 HA -0.40 0.18 0.65 -0.75 4.13 3.81 1sr3A6 VAL 62 HB -0.09 -0.06 -0.15 -0.04 2.12 1.77 1sr3A6 VAL 62 HG13 -0.03 -0.03 -0.40 -0.04 0.97 0.47 1sr3A6 VAL 62 HG23 -0.06 -0.01 -0.43 -0.04 0.95 0.41 1sr3A6 GLY 63 H -0.12 0.64 0.39 -0.55 8.43 8.80 1sr3A6 GLY 63 HA2 0.11 0.21 0.92 -0.51 4.01 4.74 1sr3A6 GLY 63 HA3 0.39 0.02 0.48 -0.51 4.01 4.38 1sr3A6 GLY 64 H 0.06 0.52 0.32 -0.55 8.43 8.78 1sr3A6 GLY 64 HA2 -0.03 0.06 0.57 -0.51 4.01 4.09 1sr3A6 GLY 64 HA3 -0.02 0.03 0.29 -0.51 4.01 3.80 1sr3A6 MET 65 H -0.27 0.77 0.36 -0.55 8.47 8.78 1sr3A6 MET 65 HA -0.10 0.28 0.88 -0.75 4.52 4.83 1sr3A6 MET 65 HB2 -0.24 -0.06 -0.06 -0.04 2.15 1.75 1sr3A6 MET 65 HB3 -0.78 -0.00 0.03 -0.04 2.03 1.24 1sr3A6 MET 65 HG2 0.02 0.09 -0.26 -0.04 2.63 2.43 1sr3A6 MET 65 HG3 -0.07 -0.07 -0.55 -0.04 2.56 1.83 1sr3A6 MET 65 HE3 -0.07 -0.03 -0.09 -0.04 2.10 1.88 1sr3A6 VAL 66 H -0.03 0.52 0.27 -0.55 8.24 8.45 1sr3A6 VAL 66 HA 0.33 0.13 0.69 -0.75 4.13 4.53 1sr3A6 VAL 66 HB -0.02 0.04 0.16 -0.04 2.12 2.26 1sr3A6 VAL 66 HG13 -0.27 0.11 0.31 -0.04 0.97 1.07 1sr3A6 VAL 66 HG23 0.20 0.01 -0.03 -0.04 0.95 1.10 1sr3A6 MET 67 H 0.31 0.55 0.21 -0.55 8.47 8.99 1sr3A6 MET 67 HA 0.23 0.13 0.55 -0.75 4.52 4.68 1sr3A6 MET 67 HB2 0.21 -0.10 -0.12 -0.04 2.15 2.10 1sr3A6 MET 67 HB3 0.11 -0.04 -0.05 -0.04 2.03 2.01 1sr3A6 MET 67 HG2 -0.12 0.13 -0.00 -0.04 2.63 2.59 1sr3A6 MET 67 HG3 -0.13 -0.03 -0.02 -0.04 2.56 2.34 1sr3A6 MET 67 HE3 0.06 -0.02 -0.12 -0.04 2.10 1.99 1sr3A6 PRO 68 HA 0.06 -0.04 0.45 -0.51 4.44 4.40 1sr3A6 PRO 68 HB2 0.02 0.05 0.00 -0.04 2.28 2.30 1sr3A6 PRO 68 HB3 0.04 0.07 0.04 -0.04 2.02 2.13 1sr3A6 PRO 68 HG2 -0.04 0.03 0.10 -0.04 2.03 2.08 1sr3A6 PRO 68 HG3 0.00 0.07 0.09 -0.04 2.03 2.15 1sr3A6 PRO 68 HD2 -0.11 0.06 0.23 -0.04 3.68 3.82 1sr3A6 PRO 68 HD3 0.14 0.24 0.28 -0.04 3.65 4.26 1sr3A6 GLY 69 H 0.06 0.10 0.19 -0.55 8.43 8.23 1sr3A6 GLY 69 HA2 0.04 0.04 0.31 -0.51 4.01 3.88 1sr3A6 GLY 69 HA3 0.03 0.13 0.47 -0.51 4.01 4.13 1sr3A6 SER 70 H 0.10 0.22 -0.15 -0.55 8.46 8.08 1sr3A6 SER 70 HA 0.07 0.20 0.74 -0.75 4.49 4.75 1sr3A6 SER 70 HB2 0.12 -0.06 0.01 -0.04 3.95 3.98 1sr3A6 SER 70 HB3 0.09 0.04 -0.07 -0.04 3.93 3.95 1sr3A6 VAL 71 H 0.14 -0.02 0.08 -0.55 8.24 7.89 1sr3A6 VAL 71 HA 0.21 0.31 0.60 -0.75 4.13 4.50 1sr3A6 VAL 71 HB 0.21 -0.08 0.08 -0.04 2.12 2.29 1sr3A6 VAL 71 HG13 0.16 -0.01 0.03 -0.04 0.97 1.11 1sr3A6 VAL 71 HG23 -0.01 0.05 -0.30 -0.04 0.95 0.65 1sr3A6 GLN 72 H 0.10 0.59 0.40 -0.55 8.47 9.02 1sr3A6 GLN 72 HA 0.04 0.15 0.68 -0.75 4.36 4.47 1sr3A6 GLN 72 HB2 0.02 0.00 0.01 -0.04 2.15 2.14 1sr3A6 GLN 72 HB3 0.04 0.05 0.09 -0.04 2.02 2.16 1sr3A6 GLN 72 HG2 0.04 0.04 0.07 -0.04 2.40 2.51 1sr3A6 GLN 72 HG3 0.06 -0.08 0.35 -0.04 2.39 2.68 1sr3A6 GLN 72 HE21 0.02 0.03 -0.03 -0.04 6.97 6.95 1sr3A6 GLN 72 HE22 0.01 -0.02 -0.11 -0.04 7.69 7.54 1sr3A6 ARG 73 H 0.01 0.32 0.04 -0.55 8.46 8.27 1sr3A6 ARG 73 HA -0.01 0.15 0.65 -0.75 4.34 4.37 1sr3A6 ARG 73 HB2 -0.02 0.02 -0.04 -0.04 1.90 1.81 1sr3A6 ARG 73 HB3 -0.05 0.07 0.06 -0.04 1.80 1.84 1sr3A6 ARG 73 HG2 -0.11 -0.00 -0.14 -0.04 1.67 1.38 1sr3A6 ARG 73 HG3 -0.01 -0.07 -0.14 -0.04 1.67 1.41 1sr3A6 ARG 73 HD2 -0.01 -0.01 -0.06 -0.04 3.22 3.11 1sr3A6 ARG 73 HD3 -0.05 0.04 -0.07 -0.04 3.22 3.11 1sr3A6 ASP 74 H -0.02 0.60 0.10 -0.55 8.40 8.53 1sr3A6 ASP 74 HA -0.00 0.08 0.42 -0.75 4.63 4.37 1sr3A6 ASP 74 HB2 -0.02 0.14 0.03 -0.04 2.71 2.82 1sr3A6 ASP 74 HB3 -0.02 -0.05 0.06 -0.04 2.70 2.65 1sr3A6 PRO 75 HA -0.01 0.20 0.76 -0.51 4.44 4.88 1sr3A6 PRO 75 HB2 -0.00 0.01 0.11 -0.04 2.28 2.36 1sr3A6 PRO 75 HB3 -0.00 0.05 0.14 -0.04 2.02 2.17 1sr3A6 PRO 75 HG2 -0.00 0.00 0.02 -0.04 2.03 2.01 1sr3A6 PRO 75 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 1sr3A6 PRO 75 HD2 -0.00 -0.01 0.24 -0.04 3.68 3.87 1sr3A6 PRO 75 HD3 -0.00 0.28 0.27 -0.04 3.65 4.16 1sr3A6 ASN 76 H -0.01 0.01 -0.13 -0.55 8.53 7.85 1sr3A6 ASN 76 HA -0.01 0.19 0.72 -0.75 4.76 4.91 1sr3A6 ASN 76 HB2 -0.01 -0.03 0.01 -0.04 2.88 2.82 1sr3A6 ASN 76 HB3 -0.01 0.01 0.14 -0.04 2.79 2.88 1sr3A6 ASN 76 HD21 -0.01 0.02 0.01 -0.04 7.03 7.02 1sr3A6 ASN 76 HD22 -0.00 -0.01 -0.09 -0.04 7.74 7.60 1sr3A6 SER 77 H -0.02 0.34 -0.11 -0.55 8.46 8.13 1sr3A6 SER 77 HA -0.03 0.15 0.36 -0.75 4.49 4.22 1sr3A6 SER 77 HB2 -0.02 0.11 -0.08 -0.04 3.95 3.91 1sr3A6 SER 77 HB3 -0.03 0.03 0.02 -0.04 3.93 3.91 1sr3A6 LEU 78 H -0.06 0.08 0.14 -0.55 8.37 7.99 1sr3A6 LEU 78 HA -0.09 0.30 0.76 -0.75 4.35 4.56 1sr3A6 LEU 78 HB2 -0.18 -0.09 -0.06 -0.04 1.64 1.27 1sr3A6 LEU 78 HB3 -0.09 0.06 -0.10 -0.04 1.64 1.47 1sr3A6 LEU 78 HG -0.09 0.03 -0.13 -0.04 1.64 1.42 1sr3A6 LEU 78 HD13 -0.04 -0.00 -0.10 -0.04 0.93 0.75 1sr3A6 LEU 78 HD23 -0.07 0.00 -0.03 -0.04 0.89 0.75 1sr3A6 LYS 79 H -0.06 -0.07 0.04 -0.55 8.42 7.77 1sr3A6 LYS 79 HA -0.09 0.22 0.80 -0.75 4.32 4.50 1sr3A6 LYS 79 HB2 -0.03 -0.09 0.14 -0.04 1.87 1.84 1sr3A6 LYS 79 HB3 -0.01 0.02 -0.05 -0.04 1.79 1.70 1sr3A6 LYS 79 HG2 -0.04 -0.03 0.08 -0.04 1.46 1.42 1sr3A6 LYS 79 HG3 -0.02 -0.02 0.03 -0.04 1.46 1.41 1sr3A6 LYS 79 HD2 0.01 0.16 0.15 -0.04 1.69 1.96 1sr3A6 LYS 79 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.59 1sr3A6 LYS 79 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.88 1sr3A6 LYS 79 HE3 0.03 0.01 -0.05 -0.04 2.99 2.93 1sr3A6 VAL 80 H -0.00 0.71 0.39 -0.55 8.24 8.79 1sr3A6 VAL 80 HA 0.03 0.11 0.54 -0.75 4.13 4.06 1sr3A6 VAL 80 HB -0.02 0.02 0.07 -0.04 2.12 2.14 1sr3A6 VAL 80 HG13 0.08 -0.01 -0.16 -0.04 0.97 0.84 1sr3A6 VAL 80 HG23 -0.01 -0.02 -0.09 -0.04 0.95 0.79 1sr3A6 THR 81 H 0.10 0.54 0.40 -0.55 8.28 8.77 1sr3A6 THR 81 HA 0.14 0.29 1.06 -0.75 4.39 5.13 1sr3A6 THR 81 HB 0.01 0.06 0.26 -0.04 4.32 4.62 1sr3A6 THR 81 HG23 0.04 -0.02 -0.02 -0.04 1.22 1.18 1sr3A6 PHE 82 H 0.02 0.58 0.40 -0.55 8.34 8.79 1sr3A6 PHE 82 HA 0.06 0.21 -0.04 -0.75 4.62 4.10 1sr3A6 PHE 82 HB2 0.17 -0.07 0.15 -0.04 3.15 3.36 1sr3A6 PHE 82 HB3 0.11 0.14 0.07 -0.04 3.06 3.34 1sr3A6 PHE 82 HD2 0.14 0.07 -0.26 -0.04 7.28 7.19 1sr3A6 PHE 82 HE2 0.12 -0.02 -0.20 -0.04 7.38 7.24 1sr3A6 PHE 82 HZ 0.20 -0.06 -0.16 -0.04 7.32 7.26 1sr3A6 THR 83 H 0.32 0.23 0.20 -0.55 8.28 8.49 1sr3A6 THR 83 HA -0.06 0.26 0.96 -0.75 4.39 4.80 1sr3A6 THR 83 HB 0.11 -0.04 0.04 -0.04 4.32 4.39 1sr3A6 THR 83 HG23 0.05 0.01 -0.06 -0.04 1.22 1.18 1sr3A6 ILE 84 H 0.04 0.77 0.37 -0.55 8.25 8.89 1sr3A6 ILE 84 HA 0.22 0.15 0.87 -0.75 4.18 4.66 1sr3A6 ILE 84 HB 0.04 -0.06 -0.13 -0.04 1.89 1.70 1sr3A6 ILE 84 HG12 0.10 0.04 -0.44 -0.04 1.49 1.15 1sr3A6 ILE 84 HG13 -0.16 0.07 -0.30 -0.04 1.21 0.77 1sr3A6 ILE 84 HG23 0.14 0.01 -0.40 -0.04 0.93 0.63 1sr3A6 ILE 84 HD13 -0.00 -0.01 -0.29 -0.04 0.88 0.54 1sr3A6 TYR 85 H 0.03 0.80 0.37 -0.55 8.29 8.94 1sr3A6 TYR 85 HA 0.04 0.19 1.10 -0.75 4.56 5.14 1sr3A6 TYR 85 HB2 0.04 0.10 0.15 -0.04 3.06 3.31 1sr3A6 TYR 85 HB3 0.04 -0.07 -0.02 -0.04 2.98 2.88 1sr3A6 TYR 85 HD2 0.04 0.05 -0.01 -0.04 7.15 7.19 1sr3A6 TYR 85 HE2 0.02 0.08 -0.19 -0.04 6.85 6.72 1sr3A6 ASP 86 H 0.12 0.48 0.31 -0.55 8.40 8.76 1sr3A6 ASP 86 HA -0.30 0.10 0.46 -0.75 4.63 4.14 1sr3A6 ASP 86 HB2 -0.07 0.04 -0.01 -0.04 2.71 2.64 1sr3A6 ASP 86 HB3 -0.03 0.08 0.21 -0.04 2.70 2.92 1sr3A6 ALA 87 H -0.04 0.12 0.20 -0.55 8.40 8.12 1sr3A6 ALA 87 HA 0.03 0.15 0.50 -0.75 4.34 4.26 1sr3A6 ALA 87 HB3 -0.04 0.01 0.12 -0.04 1.41 1.46 1sr3A6 GLU 88 H -0.02 -0.02 -0.22 -0.55 8.60 7.79 1sr3A6 GLU 88 HA -0.20 0.20 0.63 -0.75 4.29 4.17 1sr3A6 GLU 88 HB2 -0.23 -0.12 0.22 -0.04 2.09 1.92 1sr3A6 GLU 88 HB3 -1.23 0.06 0.03 -0.04 1.99 0.82 1sr3A6 GLU 88 HG2 -0.14 -0.09 0.05 -0.04 2.34 2.12 1sr3A6 GLU 88 HG3 -0.23 -0.16 0.04 -0.04 2.34 1.94 1sr3A6 GLY 89 H 0.07 0.19 0.15 -0.55 8.43 8.30 1sr3A6 GLY 89 HA2 0.18 0.22 0.60 -0.51 4.01 4.50 1sr3A6 GLY 89 HA3 0.26 -0.01 0.29 -0.51 4.01 4.04 1sr3A6 SER 90 H 0.11 0.28 0.19 -0.55 8.46 8.49 1sr3A6 SER 90 HA 0.11 0.16 0.99 -0.75 4.49 5.00 1sr3A6 SER 90 HB2 0.13 0.07 0.04 -0.04 3.95 4.16 1sr3A6 SER 90 HB3 0.18 -0.00 -0.18 -0.04 3.93 3.88 1sr3A6 VAL 91 H 0.05 0.75 0.46 -0.55 8.24 8.95 1sr3A6 VAL 91 HA 0.01 0.29 0.88 -0.75 4.13 4.55 1sr3A6 VAL 91 HB 0.02 -0.10 -0.27 -0.04 2.12 1.73 1sr3A6 VAL 91 HG13 -0.02 0.02 -0.18 -0.04 0.97 0.75 1sr3A6 VAL 91 HG23 -0.01 0.01 -0.18 -0.04 0.95 0.74 1sr3A6 ASP 92 H -0.01 0.66 0.43 -0.55 8.40 8.94 1sr3A6 ASP 92 HA -0.11 0.17 0.85 -0.75 4.63 4.78 1sr3A6 ASP 92 HB2 -0.11 0.14 0.22 -0.04 2.71 2.92 1sr3A6 ASP 92 HB3 -0.45 -0.04 0.01 -0.04 2.70 2.17 1sr3A6 VAL 93 H -0.22 0.63 0.38 -0.55 8.24 8.48 1sr3A6 VAL 93 HA 0.03 0.30 0.91 -0.75 4.13 4.61 1sr3A6 VAL 93 HB -1.08 -0.05 -0.03 -0.04 2.12 0.92 1sr3A6 VAL 93 HG13 -0.08 -0.01 -0.22 -0.04 0.97 0.62 1sr3A6 VAL 93 HG23 -0.62 -0.01 -0.38 -0.04 0.95 -0.10 1sr3A6 SER 94 H 0.23 0.57 0.31 -0.55 8.46 9.02 1sr3A6 SER 94 HA 0.14 0.23 1.03 -0.75 4.49 5.13 1sr3A6 SER 94 HB2 0.22 -0.04 0.19 -0.04 3.95 4.29 1sr3A6 SER 94 HB3 0.13 0.05 0.07 -0.04 3.93 4.13 1sr3A6 TYR 95 H 0.19 0.81 0.38 -0.55 8.29 9.12 1sr3A6 TYR 95 HA 0.04 0.24 0.71 -0.75 4.56 4.79 1sr3A6 TYR 95 HB2 0.11 -0.13 -0.16 -0.04 3.06 2.84 1sr3A6 TYR 95 HB3 0.09 0.08 -0.07 -0.04 2.98 3.03 1sr3A6 TYR 95 HD2 -0.00 0.06 -0.34 -0.04 7.15 6.83 1sr3A6 TYR 95 HE2 -0.01 0.18 -0.51 -0.04 6.85 6.47 1sr3A6 GLU 96 H -0.54 0.24 -0.17 -0.55 8.60 7.59 1sr3A6 GLU 96 HA -0.30 0.19 0.53 -0.75 4.29 3.96 1sr3A6 GLU 96 HB2 -0.08 0.01 -0.18 -0.04 2.09 1.80 1sr3A6 GLU 96 HB3 -0.10 0.03 0.08 -0.04 1.99 1.96 1sr3A6 GLU 96 HG2 -0.14 0.03 -0.20 -0.04 2.34 1.98 1sr3A6 GLU 96 HG3 -0.09 -0.09 -0.08 -0.04 2.34 2.04 1sr3A6 GLY 97 H -0.68 0.70 0.09 -0.55 8.43 8.00 1sr3A6 GLY 97 HA2 -0.23 0.01 0.18 -0.51 4.01 3.45 1sr3A6 GLY 97 HA3 -0.44 0.11 0.50 -0.51 4.01 3.67 1sr3A6 ILE 98 H 0.03 0.17 0.13 -0.55 8.25 8.04 1sr3A6 ILE 98 HA -0.00 0.07 0.61 -0.75 4.18 4.10 1sr3A6 ILE 98 HB 0.01 -0.03 0.14 -0.04 1.89 1.97 1sr3A6 ILE 98 HG12 0.01 0.01 0.06 -0.04 1.49 1.52 1sr3A6 ILE 98 HG13 0.02 -0.02 0.02 -0.04 1.21 1.18 1sr3A6 ILE 98 HG23 0.07 0.00 0.08 -0.04 0.93 1.04 1sr3A6 ILE 98 HD13 0.03 0.02 -0.11 -0.04 0.88 0.78 1sr3A6 LEU 99 H 0.03 0.15 0.20 -0.55 8.37 8.20 1sr3A6 LEU 99 HA 0.17 0.23 0.79 -0.75 4.35 4.79 1sr3A6 LEU 99 HB2 -0.01 0.06 0.04 -0.04 1.64 1.69 1sr3A6 LEU 99 HB3 -0.05 -0.01 0.03 -0.04 1.64 1.57 1sr3A6 LEU 99 HG -0.35 0.07 -0.11 -0.04 1.64 1.21 1sr3A6 LEU 99 HD13 -0.25 0.00 -0.06 -0.04 0.93 0.57 1sr3A6 LEU 99 HD23 -0.51 -0.01 -0.10 -0.04 0.89 0.22 1sr3A6 PRO 100 HA 0.04 0.06 0.34 -0.51 4.44 4.37 1sr3A6 PRO 100 HB2 0.16 -0.18 -0.00 -0.04 2.28 2.22 1sr3A6 PRO 100 HB3 0.05 0.05 0.12 -0.04 2.02 2.20 1sr3A6 PRO 100 HG2 0.27 -0.12 -0.07 -0.04 2.03 2.07 1sr3A6 PRO 100 HG3 0.19 0.20 0.18 -0.04 2.03 2.56 1sr3A6 PRO 100 HD2 0.02 0.00 0.11 -0.04 3.68 3.77 1sr3A6 PRO 100 HD3 0.06 0.44 0.29 -0.04 3.65 4.40 1sr3A6 ASP 101 H 0.01 0.14 0.22 -0.55 8.40 8.22 1sr3A6 ASP 101 HA 0.04 0.19 0.62 -0.75 4.63 4.72 1sr3A6 ASP 101 HB2 -0.01 -0.05 0.05 -0.04 2.71 2.66 1sr3A6 ASP 101 HB3 0.01 0.04 0.10 -0.04 2.70 2.80 1sr3A6 LEU 102 H -0.01 -0.07 -0.27 -0.55 8.37 7.47 1sr3A6 LEU 102 HA 0.00 0.12 0.45 -0.75 4.35 4.17 1sr3A6 LEU 102 HB2 -0.16 -0.09 0.03 -0.04 1.64 1.38 1sr3A6 LEU 102 HB3 0.03 0.07 0.03 -0.04 1.64 1.72 1sr3A6 LEU 102 HG -0.09 0.06 0.00 -0.04 1.64 1.57 1sr3A6 LEU 102 HD13 -0.14 -0.01 -0.01 -0.04 0.93 0.73 1sr3A6 LEU 102 HD23 -0.55 0.01 0.00 -0.04 0.89 0.31 1sr3A6 PHE 103 H 0.20 0.34 -0.54 -0.55 8.34 7.79 1sr3A6 PHE 103 HA -0.01 -0.02 0.46 -0.75 4.62 4.29 1sr3A6 PHE 103 HB2 -0.02 -0.11 -0.02 -0.04 3.15 2.96 1sr3A6 PHE 103 HB3 -0.04 0.18 -0.04 -0.04 3.06 3.12 1sr3A6 PHE 103 HD2 -0.12 -0.02 -0.34 -0.04 7.28 6.76 1sr3A6 PHE 103 HE2 -0.42 -0.08 -0.13 -0.04 7.38 6.70 1sr3A6 PHE 103 HZ -1.81 -0.08 -0.07 -0.04 7.32 5.32 1sr3A6 ARG 104 H -0.57 0.20 0.16 -0.55 8.46 7.70 1sr3A6 ARG 104 HA 0.04 0.18 0.63 -0.75 4.34 4.44 1sr3A6 ARG 104 HB2 -0.10 -0.03 -0.14 -0.04 1.90 1.59 1sr3A6 ARG 104 HB3 -0.03 -0.05 0.06 -0.04 1.80 1.73 1sr3A6 ARG 104 HG2 -0.01 0.10 -0.71 -0.04 1.67 1.01 1sr3A6 ARG 104 HG3 -0.02 -0.03 -0.12 -0.04 1.67 1.45 1sr3A6 ARG 104 HD2 0.01 -0.09 -0.02 -0.04 3.22 3.08 1sr3A6 ARG 104 HD3 0.03 0.00 0.05 -0.04 3.22 3.26 1sr3A6 GLU 105 H -0.02 0.23 0.11 -0.55 8.60 8.38 1sr3A6 GLU 105 HA -0.06 0.07 0.80 -0.75 4.29 4.35 1sr3A6 GLU 105 HB2 0.02 0.05 0.16 -0.04 2.09 2.28 1sr3A6 GLU 105 HB3 0.04 -0.06 0.05 -0.04 1.99 1.98 1sr3A6 GLU 105 HG2 0.07 -0.05 0.04 -0.04 2.34 2.37 1sr3A6 GLU 105 HG3 0.11 0.03 -0.07 -0.04 2.34 2.37 1sr3A6 GLY 106 H -0.02 0.13 0.15 -0.55 8.43 8.14 1sr3A6 GLY 106 HA2 0.10 0.25 0.35 -0.51 4.01 4.20 1sr3A6 GLY 106 HA3 0.04 0.08 0.65 -0.51 4.01 4.27 1sr3A6 GLN 107 H -0.15 0.07 0.01 -0.55 8.47 7.85 1sr3A6 GLN 107 HA -0.06 0.22 0.75 -0.75 4.36 4.51 1sr3A6 GLN 107 HB2 -0.10 0.04 0.11 -0.04 2.15 2.16 1sr3A6 GLN 107 HB3 -0.09 0.06 -0.09 -0.04 2.02 1.85 1sr3A6 GLN 107 HG2 -0.27 -0.10 -0.24 -0.04 2.40 1.75 1sr3A6 GLN 107 HG3 -0.40 -0.08 -0.12 -0.04 2.39 1.75 1sr3A6 GLN 107 HE21 -0.07 -0.08 0.01 -0.04 6.97 6.79 1sr3A6 GLN 107 HE22 -0.04 0.47 0.17 -0.04 7.69 8.25 1sr3A6 GLY 108 H -0.07 0.18 0.15 -0.55 8.43 8.14 1sr3A6 GLY 108 HA2 -0.06 0.20 0.77 -0.51 4.01 4.41 1sr3A6 GLY 108 HA3 -0.05 0.01 0.33 -0.51 4.01 3.79 1sr3A6 VAL 109 H 0.00 0.68 0.49 -0.55 8.24 8.86 1sr3A6 VAL 109 HA 0.00 0.15 0.98 -0.75 4.13 4.50 1sr3A6 VAL 109 HB 0.15 0.14 0.11 -0.04 2.12 2.48 1sr3A6 VAL 109 HG13 -0.34 0.03 -0.18 -0.04 0.97 0.44 1sr3A6 VAL 109 HG23 0.36 -0.04 -0.25 -0.04 0.95 0.97 1sr3A6 VAL 110 H 0.08 0.71 0.30 -0.55 8.24 8.78 1sr3A6 VAL 110 HA 0.11 0.28 1.01 -0.75 4.13 4.77 1sr3A6 VAL 110 HB 0.05 -0.16 0.09 -0.04 2.12 2.05 1sr3A6 VAL 110 HG13 0.11 0.01 -0.11 -0.04 0.97 0.95 1sr3A6 VAL 110 HG23 0.27 0.03 -0.03 -0.04 0.95 1.18 1sr3A6 VAL 111 H 0.02 0.67 0.29 -0.55 8.24 8.66 1sr3A6 VAL 111 HA 0.01 0.01 0.89 -0.75 4.13 4.29 1sr3A6 VAL 111 HB 0.00 0.04 0.01 -0.04 2.12 2.13 1sr3A6 VAL 111 HG13 -0.05 -0.01 -0.25 -0.04 0.97 0.63 1sr3A6 VAL 111 HG23 0.11 0.01 -0.08 -0.04 0.95 0.95 1sr3A6 GLN 112 H -0.04 0.16 0.27 -0.55 8.47 8.32 1sr3A6 GLN 112 HA -0.04 0.24 0.57 -0.75 4.36 4.37 1sr3A6 GLN 112 HB2 -0.01 0.07 0.10 -0.04 2.15 2.27 1sr3A6 GLN 112 HB3 -0.01 -0.09 -0.01 -0.04 2.02 1.87 1sr3A6 GLN 112 HG2 0.01 -0.03 -0.22 -0.04 2.40 2.13 1sr3A6 GLN 112 HG3 0.00 0.14 -0.07 -0.04 2.39 2.42 1sr3A6 GLN 112 HE21 0.06 0.02 -0.08 -0.04 6.97 6.92 1sr3A6 GLN 112 HE22 0.03 -0.05 -0.10 -0.04 7.69 7.53 1sr3A6 GLY 113 H -0.02 0.62 0.10 -0.55 8.43 8.58 1sr3A6 GLY 113 HA2 0.00 -0.01 0.21 -0.51 4.01 3.70 1sr3A6 GLY 113 HA3 -0.00 0.25 0.73 -0.51 4.01 4.47 1sr3A6 GLU 114 H -0.04 0.61 0.34 -0.55 8.60 8.96 1sr3A6 GLU 114 HA -0.04 0.10 0.98 -0.75 4.29 4.58 1sr3A6 GLU 114 HB2 -0.02 -0.04 -0.24 -0.04 2.09 1.74 1sr3A6 GLU 114 HB3 -0.04 0.01 0.01 -0.04 1.99 1.92 1sr3A6 GLU 114 HG2 -0.04 0.23 0.01 -0.04 2.34 2.50 1sr3A6 GLU 114 HG3 -0.03 0.08 -0.20 -0.04 2.34 2.15 1sr3A6 LEU 115 H -0.06 0.50 0.26 -0.55 8.37 8.52 1sr3A6 LEU 115 HA -0.10 0.01 0.75 -0.75 4.35 4.26 1sr3A6 LEU 115 HB2 -0.09 0.12 0.13 -0.04 1.64 1.76 1sr3A6 LEU 115 HB3 -0.07 0.12 0.05 -0.04 1.64 1.70 1sr3A6 LEU 115 HG -0.11 -0.09 -0.12 -0.04 1.64 1.28 1sr3A6 LEU 115 HD13 -0.14 0.01 -0.29 -0.04 0.93 0.46 1sr3A6 LEU 115 HD23 -0.07 0.03 -0.05 -0.04 0.89 0.77 1sr3A6 GLU 116 H -0.11 0.47 0.28 -0.55 8.60 8.70 1sr3A6 GLU 116 HA -0.09 0.20 0.88 -0.75 4.29 4.53 1sr3A6 GLU 116 HB2 -0.40 0.01 -0.09 -0.04 2.09 1.57 1sr3A6 GLU 116 HB3 -0.14 -0.25 0.13 -0.04 1.99 1.69 1sr3A6 GLU 116 HG2 -0.04 0.02 -0.10 -0.04 2.34 2.18 1sr3A6 GLU 116 HG3 -0.12 0.04 -0.02 -0.04 2.34 2.19 1sr3A6 LYS 117 H 0.00 0.01 0.05 -0.55 8.42 7.92 1sr3A6 LYS 117 HA -0.02 0.19 0.53 -0.75 4.32 4.26 1sr3A6 LYS 117 HB2 0.01 -0.00 -0.16 -0.04 1.87 1.67 1sr3A6 LYS 117 HB3 0.01 -0.05 0.11 -0.04 1.79 1.82 1sr3A6 LYS 117 HG2 -0.01 0.13 0.20 -0.04 1.46 1.73 1sr3A6 LYS 117 HG3 -0.01 0.00 0.02 -0.04 1.46 1.44 1sr3A6 LYS 117 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 1sr3A6 LYS 117 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 1sr3A6 LYS 117 HE2 -0.01 -0.02 -0.32 -0.04 2.99 2.60 1sr3A6 LYS 117 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 1sr3A6 GLY 118 H 0.04 0.17 0.07 -0.55 8.43 8.16 1sr3A6 GLY 118 HA2 0.00 0.17 0.45 -0.51 4.01 4.12 1sr3A6 GLY 118 HA3 0.01 0.06 0.36 -0.51 4.01 3.93 1sr3A6 ASN 119 H -0.00 0.53 0.14 -0.55 8.53 8.66 1sr3A6 ASN 119 HA -0.01 0.05 0.28 -0.75 4.76 4.33 1sr3A6 ASN 119 HB2 0.01 0.10 0.19 -0.04 2.88 3.14 1sr3A6 ASN 119 HB3 0.01 -0.05 0.15 -0.04 2.79 2.85 1sr3A6 ASN 119 HD21 -0.02 0.04 0.03 -0.04 7.03 7.04 1sr3A6 ASN 119 HD22 -0.02 0.07 0.02 -0.04 7.74 7.78 1sr3A6 HIS 120 H 0.05 0.14 -0.19 -0.55 8.41 7.86 1sr3A6 HIS 120 HA -0.06 0.20 0.82 -0.75 4.63 4.84 1sr3A6 HIS 120 HB2 -0.03 0.17 -0.22 -0.04 3.26 3.13 1sr3A6 HIS 120 HB3 -0.03 -0.27 -0.04 -0.04 3.20 2.82 1sr3A6 HIS 120 HD2 -0.07 0.14 -0.35 -0.04 6.97 6.65 1sr3A6 HIS 120 HE1 -0.01 0.03 -0.09 -0.04 7.75 7.63 1sr3A6 ILE 121 H 0.13 0.74 0.19 -0.55 8.25 8.77 1sr3A6 ILE 121 HA -0.12 0.23 0.81 -0.75 4.18 4.34 1sr3A6 ILE 121 HB -0.05 -0.05 -0.07 -0.04 1.89 1.69 1sr3A6 ILE 121 HG12 -0.03 0.12 -0.13 -0.04 1.49 1.41 1sr3A6 ILE 121 HG13 -0.06 -0.06 -0.24 -0.04 1.21 0.80 1sr3A6 ILE 121 HG23 -0.06 0.03 -0.44 -0.04 0.93 0.42 1sr3A6 ILE 121 HD13 -0.07 0.00 -0.35 -0.04 0.88 0.42 1sr3A6 LEU 122 H -0.16 0.81 0.24 -0.55 8.37 8.71 1sr3A6 LEU 122 HA -0.08 0.18 0.93 -0.75 4.35 4.62 1sr3A6 LEU 122 HB2 -0.09 -0.02 0.22 -0.04 1.64 1.71 1sr3A6 LEU 122 HB3 -0.03 0.08 0.06 -0.04 1.64 1.71 1sr3A6 LEU 122 HG -0.08 0.01 0.01 -0.04 1.64 1.54 1sr3A6 LEU 122 HD13 -0.04 0.01 0.04 -0.04 0.93 0.89 1sr3A6 LEU 122 HD23 -0.31 -0.00 -0.14 -0.04 0.89 0.40 1sr3A6 ALA 123 H 0.06 0.71 0.23 -0.55 8.40 8.85 1sr3A6 ALA 123 HA -0.00 0.07 0.61 -0.75 4.34 4.27 1sr3A6 ALA 123 HB3 0.02 -0.01 -0.05 -0.04 1.41 1.33 1sr3A6 LYS 124 H 0.00 0.63 0.50 -0.55 8.42 9.00 1sr3A6 LYS 124 HA 0.18 0.19 0.81 -0.75 4.32 4.75 1sr3A6 LYS 124 HB2 0.06 0.03 0.12 -0.04 1.87 2.04 1sr3A6 LYS 124 HB3 0.04 -0.04 -0.00 -0.04 1.79 1.75 1sr3A6 LYS 124 HG2 0.02 -0.04 -0.10 -0.04 1.46 1.30 1sr3A6 LYS 124 HG3 0.01 -0.00 -0.04 -0.04 1.46 1.39 1sr3A6 LYS 124 HD2 0.02 -0.04 -0.16 -0.04 1.69 1.48 1sr3A6 LYS 124 HD3 0.05 0.05 -0.19 -0.04 1.68 1.55 1sr3A6 LYS 124 HE2 0.03 -0.02 -0.05 -0.04 2.99 2.91 1sr3A6 LYS 124 HE3 0.03 0.00 -0.04 -0.04 2.99 2.94 1sr3A6 GLU 125 H -0.17 -0.13 0.24 -0.55 8.60 7.99 1sr3A6 GLU 125 HA -0.03 0.23 0.78 -0.75 4.29 4.51 1sr3A6 GLU 125 HB2 -0.02 0.08 0.01 -0.04 2.09 2.12 1sr3A6 GLU 125 HB3 0.01 0.07 -0.18 -0.04 1.99 1.84 1sr3A6 GLU 125 HG2 -0.04 -0.07 0.01 -0.04 2.34 2.19 1sr3A6 GLU 125 HG3 -0.07 -0.02 -0.13 -0.04 2.34 2.08 1sr3A6 VAL 126 H -0.24 -0.13 0.22 -0.55 8.24 7.54 1sr3A6 VAL 126 HA -0.06 0.05 0.58 -0.75 4.13 3.95 1sr3A6 VAL 126 HB -0.64 0.21 0.03 -0.04 2.12 1.68 1sr3A6 VAL 126 HG13 -0.02 -0.00 -0.13 -0.04 0.97 0.78 1sr3A6 VAL 126 HG23 -0.15 -0.04 -0.09 -0.04 0.95 0.63 1sr3A6 LEU 127 H 0.05 0.65 0.39 -0.55 8.37 8.91 1sr3A6 LEU 127 HA 0.07 0.21 0.86 -0.75 4.35 4.73 1sr3A6 LEU 127 HB2 -0.04 0.02 0.12 -0.04 1.64 1.70 1sr3A6 LEU 127 HB3 -0.27 -0.13 0.02 -0.04 1.64 1.22 1sr3A6 LEU 127 HG -0.03 -0.06 -0.50 -0.04 1.64 1.01 1sr3A6 LEU 127 HD13 -0.02 -0.00 -0.12 -0.04 0.93 0.75 1sr3A6 LEU 127 HD23 0.00 0.05 -0.07 -0.04 0.89 0.83 1sr3A6 ALA 128 H -0.09 0.19 0.05 -0.55 8.40 8.00 1sr3A6 ALA 128 HA 0.02 0.24 0.81 -0.75 4.34 4.66 1sr3A6 ALA 128 HB3 0.24 0.04 -0.18 -0.04 1.41 1.47 1sr3A6 LYS 129 H -0.15 0.06 -0.33 -0.55 8.42 7.45 1sr3A6 LYS 129 HA -0.14 -0.05 0.20 -0.75 4.32 3.58 1sr3A6 LYS 129 HB2 -0.03 0.17 -0.15 -0.04 1.87 1.83 1sr3A6 LYS 129 HB3 -0.04 -0.02 0.13 -0.04 1.79 1.83 1sr3A6 LYS 129 HG2 -0.03 0.01 -0.07 -0.04 1.46 1.33 1sr3A6 LYS 129 HG3 -0.02 -0.07 -0.15 -0.04 1.46 1.18 1sr3A6 LYS 129 HD2 -0.01 0.03 -0.67 -0.04 1.69 1.00 1sr3A6 LYS 129 HD3 -0.02 0.02 -0.21 -0.04 1.68 1.43 1sr3A6 LYS 129 HE2 0.08 -0.03 -0.18 -0.04 2.99 2.82 1sr3A6 LYS 129 HE3 0.05 0.18 -0.09 -0.04 2.99 3.09 1sr3A6 HIS 130 H -0.65 0.01 -0.27 -0.55 8.41 6.95 1sr3A6 HIS 130 HA 0.00 0.21 0.73 -0.75 4.63 4.82 1sr3A6 HIS 130 HB2 0.01 0.05 0.12 -0.04 3.26 3.40 1sr3A6 HIS 130 HB3 0.01 0.08 0.04 -0.04 3.20 3.29 1sr3A6 HIS 130 HD2 0.02 0.33 -0.24 -0.04 6.97 7.03 1sr3A6 HIS 130 HE1 0.03 0.13 0.05 -0.04 7.75 7.91 1sr3A6 ASP 131 H 0.00 0.36 -0.50 -0.55 8.40 7.72 1sr3A6 ASP 131 HA -0.01 0.02 0.24 -0.75 4.63 4.12 1sr3A6 ASP 131 HB2 0.01 0.01 -0.01 -0.04 2.71 2.69 1sr3A6 ASP 131 HB3 0.03 0.06 -0.20 -0.04 2.70 2.55 1sr3A6 GLU 132 H -0.04 -0.03 -0.13 -0.55 8.60 7.85 1sr3A6 GLU 132 HA 0.01 0.22 0.61 -0.75 4.29 4.38 1sr3A6 GLU 132 HB2 -0.12 -0.15 -0.14 -0.04 2.09 1.64 1sr3A6 GLU 132 HB3 -0.03 -0.03 -0.04 -0.04 1.99 1.85 1sr3A6 GLU 132 HG2 0.01 0.10 -0.02 -0.04 2.34 2.39 1sr3A6 GLU 132 HG3 -0.05 -0.07 -0.08 -0.04 2.34 2.09 1sr3A6 ASN 133 H 0.02 0.34 0.19 -0.55 8.53 8.53 1sr3A6 ASN 133 HA 0.05 0.05 0.52 -0.75 4.76 4.62 1sr3A6 ASN 133 HB2 0.04 0.04 -0.09 -0.04 2.88 2.83 1sr3A6 ASN 133 HB3 0.06 0.02 0.05 -0.04 2.79 2.88 1sr3A6 ASN 133 HD21 0.01 0.04 -0.21 -0.04 7.03 6.83 1sr3A6 ASN 133 HD22 0.00 -0.04 -0.16 -0.04 7.74 7.51 1sr3A6 TYR 134 H 0.17 0.08 0.10 -0.55 8.29 8.10 1sr3A6 TYR 134 HA 0.01 0.03 0.44 -0.75 4.56 4.29 1sr3A6 TYR 134 HB2 0.01 -0.02 0.12 -0.04 3.06 3.13 1sr3A6 TYR 134 HB3 0.01 0.00 0.04 -0.04 2.98 2.99 1sr3A6 TYR 134 HD2 0.01 -0.02 -0.18 -0.04 7.15 6.92 1sr3A6 TYR 134 HE2 0.01 -0.02 -0.09 -0.04 6.85 6.70 1sr3A6 THR 135 H -0.60 0.20 0.20 -0.55 8.28 7.53 1sr3A6 THR 135 HA -0.01 0.18 0.75 -0.75 4.39 4.55 1sr3A6 THR 135 HB -0.13 -0.05 0.06 -0.04 4.32 4.15 1sr3A6 THR 135 HG23 -0.05 0.00 -0.10 -0.04 1.22 1.04 1sr3A6 PRO 136 HA 0.02 0.14 0.60 -0.51 4.44 4.69 1sr3A6 PRO 136 HB2 0.03 -0.00 -0.07 -0.04 2.28 2.20 1sr3A6 PRO 136 HB3 0.10 0.05 0.07 -0.04 2.02 2.19 1sr3A6 PRO 136 HG2 0.02 -0.04 0.07 -0.04 2.03 2.03 1sr3A6 PRO 136 HG3 0.05 0.07 0.04 -0.04 2.03 2.15 1sr3A6 PRO 136 HD2 0.01 0.11 0.22 -0.04 3.68 3.98 1sr3A6 PRO 136 HD3 0.10 0.16 0.09 -0.04 3.65 3.96 1sr3A6 PRO 137 HA -0.05 0.10 0.19 -0.51 4.44 4.18 1sr3A6 PRO 137 HB2 -0.01 0.05 -0.01 -0.04 2.28 2.27 1sr3A6 PRO 137 HB3 -0.03 0.07 0.09 -0.04 2.02 2.10 1sr3A6 PRO 137 HG2 0.01 -0.00 0.12 -0.04 2.03 2.11 1sr3A6 PRO 137 HG3 -0.00 0.08 0.10 -0.04 2.03 2.16 1sr3A6 PRO 137 HD2 0.03 0.08 0.23 -0.04 3.68 3.98 1sr3A6 PRO 137 HD3 -0.07 0.26 0.28 -0.04 3.65 4.07 1sr3A6 GLU 138 H 0.00 0.15 -0.10 -0.55 8.60 8.11 1sr3A6 GLU 138 HA -0.00 0.18 0.29 -0.75 4.29 4.01 1sr3A6 GLU 138 HB2 0.01 -0.02 0.08 -0.04 2.09 2.11 1sr3A6 GLU 138 HB3 0.01 0.01 0.13 -0.04 1.99 2.10 1sr3A6 GLU 138 HG2 0.00 0.03 0.04 -0.04 2.34 2.38 1sr3A6 GLU 138 HG3 0.00 0.03 0.01 -0.04 2.34 2.34 1sr3A6 VAL 139 H -0.01 0.49 -0.62 -0.55 8.24 7.56 1sr3A6 VAL 139 HA 0.00 0.14 0.78 -0.75 4.13 4.30 1sr3A6 VAL 139 HB 0.00 0.13 0.02 -0.04 2.12 2.23 1sr3A6 VAL 139 HG13 0.01 0.00 -0.06 -0.04 0.97 0.88 1sr3A6 VAL 139 HG23 0.01 -0.01 -0.43 -0.04 0.95 0.49 1sr3A6 GLU 140 H -0.01 0.32 0.10 -0.55 8.60 8.47 1sr3A6 GLU 140 HA -0.00 0.06 0.31 -0.75 4.29 3.90 1sr3A6 GLU 140 HB2 -0.01 0.02 0.05 -0.04 2.09 2.11 1sr3A6 GLU 140 HB3 -0.01 0.01 0.12 -0.04 1.99 2.07 1sr3A6 GLU 140 HG2 -0.03 0.12 0.12 -0.04 2.34 2.52 1sr3A6 GLU 140 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.30 1sr3A6 LYS 141 H -0.01 0.12 -0.42 -0.55 8.42 7.56 1sr3A6 LYS 141 HA -0.00 0.19 0.69 -0.75 4.32 4.45 1sr3A6 LYS 141 HB2 -0.00 -0.03 -0.20 -0.04 1.87 1.60 1sr3A6 LYS 141 HB3 -0.00 -0.00 0.12 -0.04 1.79 1.86 1sr3A6 LYS 141 HG2 -0.00 0.05 0.06 -0.04 1.46 1.53 1sr3A6 LYS 141 HG3 -0.00 -0.03 0.02 -0.04 1.46 1.41 1sr3A6 LYS 141 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 1sr3A6 LYS 141 HD3 -0.00 -0.02 0.07 -0.04 1.68 1.69 1sr3A6 LYS 141 HE2 0.00 -0.02 -0.10 -0.04 2.99 2.83 1sr3A6 LYS 141 HE3 0.00 0.08 -0.13 -0.04 2.99 2.90 1sr3A6 ALA 142 H 0.00 0.20 -0.14 -0.55 8.40 7.91 1sr3A6 ALA 142 HA 0.00 0.10 0.44 -0.75 4.34 4.12 1sr3A6 ALA 142 HB3 0.00 0.01 -0.31 -0.04 1.41 1.07 1sr3A6 MET 143 H 0.00 0.27 0.04 -0.55 8.47 8.24 1sr3A6 MET 143 HA 0.00 0.14 0.50 -0.75 4.52 4.40 1sr3A6 MET 143 HB2 0.00 0.06 0.09 -0.04 2.15 2.26 1sr3A6 MET 143 HB3 0.00 -0.01 0.07 -0.04 2.03 2.06 1sr3A6 MET 143 HG2 0.00 0.09 0.14 -0.04 2.63 2.82 1sr3A6 MET 143 HG3 0.00 -0.02 0.04 -0.04 2.56 2.54 1sr3A6 MET 143 HE3 0.01 0.01 0.03 -0.04 2.10 2.10