============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 9 0.840 -7.885 3.972 16.024 -99.200 -91.000 PHE 21 1.000 -3.805 19.944 11.384 -99.200 -91.000 TYR 37 0.840 -8.136 13.517 12.808 -99.200 -91.000 PHE 47 1.000 -6.859 28.370 12.018 -99.200 -91.000 TRP 74 1.040 10.222 7.726 20.032 -99.200 -91.000 TRP6 74 1.020 12.249 8.768 19.365 -99.200 -91.000 PHE 76 1.000 11.072 -2.422 15.887 -99.200 -91.000 HIS 77 0.900 6.988 0.794 17.424 -99.200 -91.000 TRP 90 1.040 16.415 7.434 12.669 -99.200 -91.000 TRP6 90 1.020 15.901 7.810 14.957 -99.200 -91.000 PHE 104 1.000 11.780 8.849 24.309 -99.200 -91.000 TRP 115 1.040 18.088 6.733 -3.608 -99.200 -91.000 TRP6 115 1.020 16.333 7.144 -2.068 -99.200 -91.000 PHE 136 1.000 -6.086 -2.870 26.841 -99.200 -91.000 HIS 166 0.900 8.628 25.416 21.056 -99.200 -91.000 TYR 169 0.840 8.852 17.524 21.434 -99.200 -91.000 PHE 179 1.000 -3.872 7.191 22.954 -99.200 -91.000 HIS 180 0.900 -7.230 10.565 28.860 -99.200 -91.000 PHE 187 1.000 -6.566 -1.203 22.351 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jhsA1 MET 31 HA 0.03 -0.06 0.09 -0.75 4.52 3.83 1jhsA1 MET 31 HB2 -0.02 -0.00 -0.08 -0.04 2.15 2.01 1jhsA1 MET 31 HB3 -0.01 -0.14 0.02 -0.04 2.03 1.85 1jhsA1 MET 31 HG2 0.02 0.06 0.04 -0.04 2.63 2.72 1jhsA1 MET 31 HG3 0.01 0.02 -0.00 -0.04 2.56 2.55 1jhsA1 MET 31 HE3 -0.02 0.04 -0.04 -0.04 2.10 2.04 1jhsA1 ASN 32 H 0.02 0.05 -0.06 -0.55 8.53 7.99 1jhsA1 ASN 32 HA 0.01 0.25 0.76 -0.75 4.76 5.03 1jhsA1 ASN 32 HB2 0.04 0.03 -0.14 -0.04 2.88 2.77 1jhsA1 ASN 32 HB3 0.07 -0.09 0.11 -0.04 2.79 2.84 1jhsA1 ASN 32 HD21 0.04 -0.00 0.02 -0.04 7.03 7.05 1jhsA1 ASN 32 HD22 0.08 -0.06 0.04 -0.04 7.74 7.76 1jhsA1 ASN 33 H -0.03 0.13 -0.19 -0.55 8.53 7.89 1jhsA1 ASN 33 HA -0.07 0.05 0.37 -0.75 4.76 4.36 1jhsA1 ASN 33 HB2 -0.06 0.03 -0.13 -0.04 2.88 2.68 1jhsA1 ASN 33 HB3 -0.11 0.00 -0.29 -0.04 2.79 2.36 1jhsA1 ASN 33 HD21 -0.08 -0.01 -0.12 -0.04 7.03 6.79 1jhsA1 ASN 33 HD22 -0.07 0.06 -0.14 -0.04 7.74 7.54 1jhsA1 LYS 34 H -0.07 0.65 0.29 -0.55 8.42 8.73 1jhsA1 LYS 34 HA -0.02 0.19 1.00 -0.75 4.32 4.73 1jhsA1 LYS 34 HB2 -0.01 0.02 0.06 -0.04 1.87 1.90 1jhsA1 LYS 34 HB3 -0.00 0.03 -0.03 -0.04 1.79 1.74 1jhsA1 LYS 34 HG2 -0.03 0.08 0.05 -0.04 1.46 1.52 1jhsA1 LYS 34 HG3 -0.04 0.00 -0.10 -0.04 1.46 1.28 1jhsA1 LYS 34 HD2 0.02 0.02 -0.02 -0.04 1.69 1.67 1jhsA1 LYS 34 HD3 0.03 -0.04 -0.01 -0.04 1.68 1.62 1jhsA1 LYS 34 HE2 0.03 -0.02 -0.11 -0.04 2.99 2.86 1jhsA1 LYS 34 HE3 0.03 0.03 -0.07 -0.04 2.99 2.94 1jhsA1 GLU 35 H -0.02 0.10 0.14 -0.55 8.60 8.27 1jhsA1 GLU 35 HA -0.04 0.25 0.56 -0.75 4.29 4.31 1jhsA1 GLU 35 HB2 -0.01 0.00 0.08 -0.04 2.09 2.13 1jhsA1 GLU 35 HB3 -0.01 -0.06 0.11 -0.04 1.99 1.99 1jhsA1 GLU 35 HG2 -0.01 -0.06 -0.28 -0.04 2.34 1.95 1jhsA1 GLU 35 HG3 -0.02 0.12 0.09 -0.04 2.34 2.49 1jhsA1 VAL 36 H -0.06 0.63 0.39 -0.55 8.24 8.66 1jhsA1 VAL 36 HA -0.01 0.17 0.87 -0.75 4.13 4.40 1jhsA1 VAL 36 HB 0.01 0.01 -0.08 -0.04 2.12 2.02 1jhsA1 VAL 36 HG13 -0.12 0.02 -0.20 -0.04 0.97 0.64 1jhsA1 VAL 36 HG23 -0.22 -0.01 -0.33 -0.04 0.95 0.34 1jhsA1 GLU 37 H 0.02 0.16 0.14 -0.55 8.60 8.37 1jhsA1 GLU 37 HA -0.01 0.29 0.97 -0.75 4.29 4.78 1jhsA1 GLU 37 HB2 0.01 -0.04 0.11 -0.04 2.09 2.12 1jhsA1 GLU 37 HB3 -0.00 -0.05 -0.05 -0.04 1.99 1.85 1jhsA1 GLU 37 HG2 -0.01 0.10 -0.04 -0.04 2.34 2.35 1jhsA1 GLU 37 HG3 -0.00 -0.03 -0.10 -0.04 2.34 2.16 1jhsA1 LEU 38 H -0.00 0.95 0.32 -0.55 8.37 9.09 1jhsA1 LEU 38 HA -0.09 0.18 0.94 -0.75 4.35 4.63 1jhsA1 LEU 38 HB2 0.09 0.00 -0.11 -0.04 1.64 1.58 1jhsA1 LEU 38 HB3 -0.41 -0.02 -0.01 -0.04 1.64 1.15 1jhsA1 LEU 38 HG -0.00 0.05 -0.37 -0.04 1.64 1.28 1jhsA1 LEU 38 HD13 0.11 0.01 -0.20 -0.04 0.93 0.80 1jhsA1 LEU 38 HD23 0.07 0.02 -0.34 -0.04 0.89 0.59 1jhsA1 TYR 39 H -0.45 0.21 0.12 -0.55 8.29 7.62 1jhsA1 TYR 39 HA -0.02 0.13 0.37 -0.75 4.56 4.28 1jhsA1 TYR 39 HB2 -0.07 -0.02 -0.03 -0.04 3.06 2.90 1jhsA1 TYR 39 HB3 -0.08 0.09 0.16 -0.04 2.98 3.11 1jhsA1 TYR 39 HD2 -0.00 0.02 -0.14 -0.04 7.15 6.99 1jhsA1 TYR 39 HE2 0.08 0.04 -0.35 -0.04 6.85 6.57 1jhsA1 GLY 40 H -0.01 0.12 -0.13 -0.55 8.43 7.86 1jhsA1 GLY 40 HA2 -0.00 0.03 0.27 -0.51 4.01 3.80 1jhsA1 GLY 40 HA3 0.01 0.11 0.39 -0.51 4.01 4.01 1jhsA1 GLY 41 H 0.02 0.35 -0.70 -0.55 8.43 7.54 1jhsA1 GLY 41 HA2 -0.00 -0.05 0.23 -0.51 4.01 3.68 1jhsA1 GLY 41 HA3 -0.01 0.19 0.79 -0.51 4.01 4.47 1jhsA1 ALA 42 H 0.02 0.42 -0.01 -0.55 8.40 8.29 1jhsA1 ALA 42 HA -0.04 0.00 0.57 -0.75 4.34 4.12 1jhsA1 ALA 42 HB3 -0.09 0.04 0.17 -0.04 1.41 1.49 1jhsA1 ILE 43 H 0.03 0.34 -0.02 -0.55 8.25 8.05 1jhsA1 ILE 43 HA -0.10 0.28 1.07 -0.75 4.18 4.67 1jhsA1 ILE 43 HB 0.20 -0.11 -0.08 -0.04 1.89 1.85 1jhsA1 ILE 43 HG12 -0.07 0.04 -0.06 -0.04 1.49 1.36 1jhsA1 ILE 43 HG13 -0.02 -0.06 -0.52 -0.04 1.21 0.57 1jhsA1 ILE 43 HG23 -0.35 0.00 -0.21 -0.04 0.93 0.33 1jhsA1 ILE 43 HD13 0.21 -0.00 -0.15 -0.04 0.88 0.89 1jhsA1 THR 44 H -0.19 0.59 0.38 -0.55 8.28 8.51 1jhsA1 THR 44 HA -0.05 0.23 1.04 -0.75 4.39 4.85 1jhsA1 THR 44 HB -0.02 0.05 0.15 -0.04 4.32 4.47 1jhsA1 THR 44 HG23 -0.02 -0.03 -0.16 -0.04 1.22 0.97 1jhsA1 THR 45 H -0.06 0.43 0.26 -0.55 8.28 8.37 1jhsA1 THR 45 HA -0.05 0.25 0.13 -0.75 4.39 3.97 1jhsA1 THR 45 HB 0.06 0.06 -0.08 -0.04 4.32 4.32 1jhsA1 THR 45 HG23 -0.02 -0.01 -0.27 -0.04 1.22 0.88 1jhsA1 VAL 46 H -0.07 0.22 0.08 -0.55 8.24 7.93 1jhsA1 VAL 46 HA -0.11 0.31 0.91 -0.75 4.13 4.49 1jhsA1 VAL 46 HB -0.09 -0.03 -0.32 -0.04 2.12 1.64 1jhsA1 VAL 46 HG13 -0.04 -0.01 -0.45 -0.04 0.97 0.43 1jhsA1 VAL 46 HG23 -0.08 -0.01 -0.30 -0.04 0.95 0.52 1jhsA1 VAL 47 H -0.17 0.63 0.22 -0.55 8.24 8.37 1jhsA1 VAL 47 HA -0.31 0.14 0.53 -0.75 4.13 3.73 1jhsA1 VAL 47 HB -0.45 -0.00 0.00 -0.04 2.12 1.63 1jhsA1 VAL 47 HG13 -0.70 -0.02 -0.32 -0.04 0.97 -0.11 1jhsA1 VAL 47 HG23 -0.28 0.04 -0.20 -0.04 0.95 0.47 1jhsA1 PRO 48 HA -0.16 0.08 0.49 -0.51 4.44 4.34 1jhsA1 PRO 48 HB2 -0.39 0.08 -0.12 -0.04 2.28 1.81 1jhsA1 PRO 48 HB3 -0.20 -0.00 0.03 -0.04 2.02 1.81 1jhsA1 PRO 48 HG2 -0.80 0.01 -0.05 -0.04 2.03 1.15 1jhsA1 PRO 48 HG3 -0.35 0.03 -0.04 -0.04 2.03 1.63 1jhsA1 PRO 48 HD2 -1.46 0.09 0.05 -0.04 3.68 2.31 1jhsA1 PRO 48 HD3 -0.57 0.14 0.09 -0.04 3.65 3.27 1jhsA1 PRO 49 HA 0.05 0.08 0.49 -0.51 4.44 4.55 1jhsA1 PRO 49 HB2 0.24 0.01 0.02 -0.04 2.28 2.50 1jhsA1 PRO 49 HB3 0.11 0.09 0.13 -0.04 2.02 2.31 1jhsA1 PRO 49 HG2 0.00 -0.05 0.06 -0.04 2.03 2.00 1jhsA1 PRO 49 HG3 0.18 0.09 0.08 -0.04 2.03 2.33 1jhsA1 PRO 49 HD2 -0.04 -0.05 0.11 -0.04 3.68 3.66 1jhsA1 PRO 49 HD3 -0.00 0.40 0.15 -0.04 3.65 4.16 1jhsA1 GLY 50 H 0.09 0.17 0.13 -0.55 8.43 8.27 1jhsA1 GLY 50 HA2 0.05 0.02 0.26 -0.51 4.01 3.83 1jhsA1 GLY 50 HA3 -0.10 0.10 0.47 -0.51 4.01 3.97 1jhsA1 PHE 51 H 0.27 0.31 -0.30 -0.55 8.34 8.08 1jhsA1 PHE 51 HA 0.01 0.15 0.80 -0.75 4.62 4.83 1jhsA1 PHE 51 HB2 -0.01 0.23 -0.03 -0.04 3.15 3.30 1jhsA1 PHE 51 HB3 0.13 -0.05 -0.22 -0.04 3.06 2.87 1jhsA1 PHE 51 HD2 -0.03 0.06 -0.45 -0.04 7.28 6.82 1jhsA1 PHE 51 HE2 -0.06 -0.01 -0.25 -0.04 7.38 7.02 1jhsA1 PHE 51 HZ -0.04 -0.09 -0.14 -0.04 7.32 7.01 1jhsA1 ILE 52 H 0.04 0.60 0.30 -0.55 8.25 8.64 1jhsA1 ILE 52 HA 0.11 0.17 0.87 -0.75 4.18 4.57 1jhsA1 ILE 52 HB 0.01 0.02 -0.03 -0.04 1.89 1.85 1jhsA1 ILE 52 HG12 -0.06 0.07 -0.43 -0.04 1.49 1.03 1jhsA1 ILE 52 HG13 -0.01 -0.06 0.06 -0.04 1.21 1.15 1jhsA1 ILE 52 HG23 -0.04 0.03 -0.02 -0.04 0.93 0.86 1jhsA1 ILE 52 HD13 -0.02 0.01 -0.08 -0.04 0.88 0.74 1jhsA1 ASP 53 H -0.04 0.18 0.16 -0.55 8.40 8.16 1jhsA1 ASP 53 HA -1.03 0.18 0.69 -0.75 4.63 3.72 1jhsA1 ASP 53 HB2 -0.21 0.07 0.13 -0.04 2.71 2.67 1jhsA1 ASP 53 HB3 -0.13 -0.00 0.23 -0.04 2.70 2.76 1jhsA1 ALA 54 H -0.30 0.73 0.40 -0.55 8.40 8.68 1jhsA1 ALA 54 HA -0.10 0.06 0.34 -0.75 4.34 3.90 1jhsA1 ALA 54 HB3 -0.09 0.01 0.02 -0.04 1.41 1.31 1jhsA1 SER 55 H -0.19 0.07 -0.19 -0.55 8.46 7.61 1jhsA1 SER 55 HA -0.07 0.60 0.62 -0.75 4.49 4.89 1jhsA1 SER 55 HB2 -0.06 0.02 0.19 -0.04 3.95 4.06 1jhsA1 SER 55 HB3 -0.10 -0.02 0.16 -0.04 3.93 3.93 1jhsA1 THR 56 H -0.10 0.46 -0.45 -0.55 8.28 7.65 1jhsA1 THR 56 HA -0.04 0.10 0.57 -0.75 4.39 4.26 1jhsA1 THR 56 HB -0.03 -0.02 0.14 -0.04 4.32 4.37 1jhsA1 THR 56 HG23 -0.05 -0.03 0.04 -0.04 1.22 1.14 1jhsA1 LEU 57 H -0.05 0.31 -0.27 -0.55 8.37 7.81 1jhsA1 LEU 57 HA -0.03 0.18 0.92 -0.75 4.35 4.67 1jhsA1 LEU 57 HB2 -0.04 0.06 0.02 -0.04 1.64 1.64 1jhsA1 LEU 57 HB3 -0.03 -0.04 0.05 -0.04 1.64 1.58 1jhsA1 LEU 57 HG -0.04 -0.09 -0.38 -0.04 1.64 1.10 1jhsA1 LEU 57 HD13 -0.03 -0.01 -0.06 -0.04 0.93 0.78 1jhsA1 LEU 57 HD23 -0.02 0.03 -0.03 -0.04 0.89 0.84 1jhsA1 ARG 58 H -0.04 0.36 0.23 -0.55 8.46 8.45 1jhsA1 ARG 58 HA -0.02 0.07 0.63 -0.75 4.34 4.27 1jhsA1 ARG 58 HB2 -0.03 -0.02 -0.07 -0.04 1.90 1.73 1jhsA1 ARG 58 HB3 -0.02 0.07 -0.00 -0.04 1.80 1.80 1jhsA1 ARG 58 HG2 -0.02 -0.04 0.08 -0.04 1.67 1.65 1jhsA1 ARG 58 HG3 -0.02 0.38 -0.29 -0.04 1.67 1.69 1jhsA1 ARG 58 HD2 -0.03 -0.04 -0.11 -0.04 3.22 3.00 1jhsA1 ARG 58 HD3 -0.02 -0.02 -0.04 -0.04 3.22 3.10 1jhsA1 GLU 59 H -0.02 0.10 0.12 -0.55 8.60 8.26 1jhsA1 GLU 59 HA -0.02 0.09 0.60 -0.75 4.29 4.20 1jhsA1 GLU 59 HB2 -0.01 -0.03 0.10 -0.04 2.09 2.11 1jhsA1 GLU 59 HB3 -0.01 0.05 0.01 -0.04 1.99 2.00 1jhsA1 GLU 59 HG2 -0.01 0.04 0.03 -0.04 2.34 2.35 1jhsA1 GLU 59 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.31 1jhsA1 VAL 60 H -0.02 0.20 0.22 -0.55 8.24 8.08 1jhsA1 VAL 60 HA -0.01 0.18 0.80 -0.75 4.13 4.35 1jhsA1 VAL 60 HB -0.02 0.00 0.02 -0.04 2.12 2.08 1jhsA1 VAL 60 HG13 -0.05 0.01 -0.22 -0.04 0.97 0.67 1jhsA1 VAL 60 HG23 -0.04 0.03 -0.05 -0.04 0.95 0.85 1jhsA1 PRO 61 HA 0.02 0.02 0.43 -0.51 4.44 4.40 1jhsA1 PRO 61 HB2 0.04 -0.03 0.04 -0.04 2.28 2.29 1jhsA1 PRO 61 HB3 0.03 0.03 0.11 -0.04 2.02 2.15 1jhsA1 PRO 61 HG2 0.02 0.06 0.05 -0.04 2.03 2.12 1jhsA1 PRO 61 HG3 0.01 0.07 0.07 -0.04 2.03 2.14 1jhsA1 PRO 61 HD2 0.01 0.08 0.13 -0.04 3.68 3.87 1jhsA1 PRO 61 HD3 0.00 0.18 0.18 -0.04 3.65 3.97 1jhsA1 ASP 62 H 0.03 0.11 0.21 -0.55 8.40 8.21 1jhsA1 ASP 62 HA 0.06 0.13 0.45 -0.75 4.63 4.52 1jhsA1 ASP 62 HB2 0.03 -0.03 0.13 -0.04 2.71 2.81 1jhsA1 ASP 62 HB3 0.03 0.05 0.09 -0.04 2.70 2.84 1jhsA1 THR 63 H 0.07 0.01 -0.19 -0.55 8.28 7.63 1jhsA1 THR 63 HA 0.08 0.18 0.64 -0.75 4.39 4.54 1jhsA1 THR 63 HB 0.06 0.05 0.27 -0.04 4.32 4.66 1jhsA1 THR 63 HG23 0.04 -0.01 0.05 -0.04 1.22 1.26 1jhsA1 GLN 64 H 0.13 0.47 -0.42 -0.55 8.47 8.11 1jhsA1 GLN 64 HA 0.23 0.38 1.31 -0.75 4.36 5.52 1jhsA1 GLN 64 HB2 0.05 0.02 -0.01 -0.04 2.15 2.17 1jhsA1 GLN 64 HB3 0.05 0.00 -0.05 -0.04 2.02 1.99 1jhsA1 GLN 64 HG2 0.08 0.08 -0.10 -0.04 2.40 2.42 1jhsA1 GLN 64 HG3 0.07 -0.16 -0.19 -0.04 2.39 2.07 1jhsA1 GLN 64 HE21 0.02 0.01 -0.05 -0.04 6.97 6.91 1jhsA1 GLN 64 HE22 0.04 -0.00 -0.09 -0.04 7.69 7.60 1jhsA1 ALA 65 H 0.07 0.59 0.40 -0.55 8.40 8.92 1jhsA1 ALA 65 HA -0.16 0.10 0.79 -0.75 4.34 4.31 1jhsA1 ALA 65 HB3 -0.18 -0.01 0.06 -0.04 1.41 1.24 1jhsA1 VAL 66 H -0.16 0.14 0.17 -0.55 8.24 7.84 1jhsA1 VAL 66 HA 0.06 0.41 1.19 -0.75 4.13 5.03 1jhsA1 VAL 66 HB -0.08 -0.11 0.11 -0.04 2.12 1.99 1jhsA1 VAL 66 HG13 -0.01 0.01 -0.13 -0.04 0.97 0.80 1jhsA1 VAL 66 HG23 -0.01 0.01 -0.20 -0.04 0.95 0.72 1jhsA1 TYR 67 H 0.21 0.75 0.40 -0.55 8.29 9.10 1jhsA1 TYR 67 HA 0.05 0.29 1.11 -0.75 4.56 5.26 1jhsA1 TYR 67 HB2 0.11 -0.04 0.05 -0.04 3.06 3.14 1jhsA1 TYR 67 HB3 0.24 0.02 -0.15 -0.04 2.98 3.04 1jhsA1 TYR 67 HD2 0.05 0.03 -0.46 -0.04 7.15 6.74 1jhsA1 TYR 67 HE2 -0.02 -0.01 -0.16 -0.04 6.85 6.62 1jhsA1 VAL 68 H 0.05 0.54 0.31 -0.55 8.24 8.59 1jhsA1 VAL 68 HA 0.02 0.20 1.16 -0.75 4.13 4.76 1jhsA1 VAL 68 HB -0.08 0.14 0.02 -0.04 2.12 2.15 1jhsA1 VAL 68 HG13 -0.01 -0.02 -0.12 -0.04 0.97 0.77 1jhsA1 VAL 68 HG23 -0.06 -0.01 -0.08 -0.04 0.95 0.76 1jhsA1 ASN 69 H -0.37 0.58 0.19 -0.55 8.53 8.38 1jhsA1 ASN 69 HA -1.48 0.01 0.44 -0.75 4.76 2.97 1jhsA1 ASN 69 HB2 -0.83 -0.03 0.01 -0.04 2.88 1.99 1jhsA1 ASN 69 HB3 -0.35 0.12 -0.13 -0.04 2.79 2.39 1jhsA1 ASN 69 HD21 -0.08 0.44 -0.10 -0.04 7.03 7.25 1jhsA1 ASN 69 HD22 -0.07 -0.24 -0.23 -0.04 7.74 7.16 1jhsA1 SER 70 H -0.29 0.62 0.45 -0.55 8.46 8.69 1jhsA1 SER 70 HA -0.11 0.22 0.91 -0.75 4.49 4.75 1jhsA1 SER 70 HB2 -0.05 -0.05 0.17 -0.04 3.95 3.98 1jhsA1 SER 70 HB3 -0.08 -0.04 0.02 -0.04 3.93 3.79 1jhsA1 ARG 71 H -0.18 0.03 -0.10 -0.55 8.46 7.65 1jhsA1 ARG 71 HA 0.03 -0.01 0.48 -0.75 4.34 4.08 1jhsA1 ARG 71 HB2 -0.06 0.02 0.01 -0.04 1.90 1.83 1jhsA1 ARG 71 HB3 0.12 0.07 -0.00 -0.04 1.80 1.94 1jhsA1 ARG 71 HG2 -0.26 -0.06 0.01 -0.04 1.67 1.33 1jhsA1 ARG 71 HG3 -0.24 -0.05 0.04 -0.04 1.67 1.38 1jhsA1 ARG 71 HD2 -0.18 0.13 -0.02 -0.04 3.22 3.10 1jhsA1 ARG 71 HD3 -0.39 -0.01 -0.08 -0.04 3.22 2.71 1jhsA1 ARG 72 H 0.09 0.04 0.19 -0.55 8.46 8.22 1jhsA1 ARG 72 HA 0.02 0.17 0.62 -0.75 4.34 4.39 1jhsA1 ARG 72 HB2 0.05 -0.10 0.13 -0.04 1.90 1.95 1jhsA1 ARG 72 HB3 0.03 -0.08 0.13 -0.04 1.80 1.83 1jhsA1 ARG 72 HG2 0.02 0.09 0.04 -0.04 1.67 1.77 1jhsA1 ARG 72 HG3 0.04 0.04 0.09 -0.04 1.67 1.80 1jhsA1 ARG 72 HD2 0.02 -0.02 0.04 -0.04 3.22 3.22 1jhsA1 ARG 72 HD3 0.02 0.05 0.03 -0.04 3.22 3.28 1jhsA1 ASP 73 H 0.02 0.14 0.14 -0.55 8.40 8.15 1jhsA1 ASP 73 HA 0.03 0.12 0.28 -0.75 4.63 4.31 1jhsA1 ASP 73 HB2 0.02 -0.04 0.09 -0.04 2.71 2.73 1jhsA1 ASP 73 HB3 0.02 0.03 0.03 -0.04 2.70 2.74 1jhsA1 GLU 74 H 0.03 -0.05 -0.24 -0.55 8.60 7.79 1jhsA1 GLU 74 HA 0.02 0.09 0.34 -0.75 4.29 3.99 1jhsA1 GLU 74 HB2 0.01 -0.03 -0.03 -0.04 2.09 2.00 1jhsA1 GLU 74 HB3 0.01 0.03 -0.00 -0.04 1.99 1.98 1jhsA1 GLU 74 HG2 0.01 0.04 0.01 -0.04 2.34 2.35 1jhsA1 GLU 74 HG3 0.01 0.01 0.01 -0.04 2.34 2.33 1jhsA1 GLU 75 H 0.06 -0.05 -0.20 -0.55 8.60 7.86 1jhsA1 GLU 75 HA -0.05 -0.05 0.33 -0.75 4.29 3.77 1jhsA1 GLU 75 HB2 0.26 0.17 0.06 -0.04 2.09 2.54 1jhsA1 GLU 75 HB3 0.13 0.01 -0.09 -0.04 1.99 2.00 1jhsA1 GLU 75 HG2 0.01 0.03 0.04 -0.04 2.34 2.38 1jhsA1 GLU 75 HG3 0.06 -0.09 0.08 -0.04 2.34 2.35 1jhsA1 GLU 76 H -0.20 0.10 0.15 -0.55 8.60 8.10 1jhsA1 GLU 76 HA 0.05 0.24 1.09 -0.75 4.29 4.93 1jhsA1 GLU 76 HB2 -0.08 -0.06 0.16 -0.04 2.09 2.07 1jhsA1 GLU 76 HB3 -0.03 -0.02 -0.02 -0.04 1.99 1.88 1jhsA1 GLU 76 HG2 0.02 0.07 -0.01 -0.04 2.34 2.39 1jhsA1 GLU 76 HG3 -0.01 0.19 -0.08 -0.04 2.34 2.41 1jhsA1 PHE 77 H 0.28 0.32 0.17 -0.55 8.34 8.56 1jhsA1 PHE 77 HA 0.02 0.19 0.85 -0.75 4.62 4.93 1jhsA1 PHE 77 HB2 0.05 0.02 0.08 -0.04 3.15 3.25 1jhsA1 PHE 77 HB3 0.04 -0.05 0.08 -0.04 3.06 3.09 1jhsA1 PHE 77 HD2 0.04 0.05 -0.13 -0.04 7.28 7.20 1jhsA1 PHE 77 HE2 0.04 -0.02 -0.12 -0.04 7.38 7.23 1jhsA1 PHE 77 HZ 0.04 -0.03 -0.11 -0.04 7.32 7.17 1jhsA1 GLU 78 H 0.13 0.22 0.10 -0.55 8.60 8.50 1jhsA1 GLU 78 HA 0.07 0.16 0.58 -0.75 4.29 4.35 1jhsA1 GLU 78 HB2 0.06 0.04 0.05 -0.04 2.09 2.20 1jhsA1 GLU 78 HB3 0.04 0.04 0.14 -0.04 1.99 2.17 1jhsA1 GLU 78 HG2 0.03 -0.01 0.03 -0.04 2.34 2.35 1jhsA1 GLU 78 HG3 0.02 0.04 0.00 -0.04 2.34 2.36 1jhsA1 ASP 79 H 0.17 -0.01 -0.73 -0.55 8.40 7.28 1jhsA1 ASP 79 HA 0.06 0.13 0.35 -0.75 4.63 4.42 1jhsA1 ASP 79 HB2 0.11 0.05 0.01 -0.04 2.71 2.83 1jhsA1 ASP 79 HB3 0.05 -0.05 -0.13 -0.04 2.70 2.53 1jhsA1 GLY 80 H 0.09 0.23 -0.12 -0.55 8.43 8.07 1jhsA1 GLY 80 HA2 0.06 0.02 0.24 -0.51 4.01 3.82 1jhsA1 GLY 80 HA3 0.06 0.17 0.64 -0.51 4.01 4.37 1jhsA1 LEU 81 H 0.07 -0.04 -0.29 -0.55 8.37 7.57 1jhsA1 LEU 81 HA 0.07 0.07 0.59 -0.75 4.35 4.33 1jhsA1 LEU 81 HB2 0.07 0.05 -0.04 -0.04 1.64 1.68 1jhsA1 LEU 81 HB3 0.13 -0.05 -0.01 -0.04 1.64 1.67 1jhsA1 LEU 81 HG 0.04 0.00 -0.21 -0.04 1.64 1.43 1jhsA1 LEU 81 HD13 0.03 0.01 -0.10 -0.04 0.93 0.83 1jhsA1 LEU 81 HD23 0.06 0.01 -0.22 -0.04 0.89 0.70 1jhsA1 ALA 82 H 0.06 0.01 0.04 -0.55 8.40 7.96 1jhsA1 ALA 82 HA 0.05 0.27 0.77 -0.75 4.34 4.67 1jhsA1 ALA 82 HB3 0.03 -0.01 0.15 -0.04 1.41 1.54 1jhsA1 THR 83 H -0.00 0.07 0.15 -0.55 8.28 7.96 1jhsA1 THR 83 HA -0.09 0.23 0.90 -0.75 4.39 4.68 1jhsA1 THR 83 HB -0.05 0.19 0.09 -0.04 4.32 4.51 1jhsA1 THR 83 HG23 0.01 -0.03 -0.40 -0.04 1.22 0.76 1jhsA1 ASN 84 H -0.02 -0.07 0.12 -0.55 8.53 8.02 1jhsA1 ASN 84 HA -0.07 0.40 1.13 -0.75 4.76 5.47 1jhsA1 ASN 84 HB2 -0.01 0.05 0.20 -0.04 2.88 3.07 1jhsA1 ASN 84 HB3 -0.02 0.00 -0.05 -0.04 2.79 2.69 1jhsA1 ASN 84 HD21 0.01 0.23 0.05 -0.04 7.03 7.28 1jhsA1 ASN 84 HD22 0.00 -0.01 0.02 -0.04 7.74 7.72 1jhsA1 GLU 85 H -0.01 -0.05 0.00 -0.55 8.60 7.99 1jhsA1 GLU 85 HA 0.06 0.35 0.74 -0.75 4.29 4.67 1jhsA1 GLU 85 HB2 0.31 -0.06 -0.00 -0.04 2.09 2.30 1jhsA1 GLU 85 HB3 0.17 0.10 0.08 -0.04 1.99 2.30 1jhsA1 GLU 85 HG2 0.12 0.02 -0.01 -0.04 2.34 2.43 1jhsA1 GLU 85 HG3 0.08 0.04 0.07 -0.04 2.34 2.48 1jhsA1 SER 86 H 0.09 0.37 0.41 -0.55 8.46 8.79 1jhsA1 SER 86 HA 0.14 0.17 0.93 -0.75 4.49 4.99 1jhsA1 SER 86 HB2 0.06 0.04 0.10 -0.04 3.95 4.11 1jhsA1 SER 86 HB3 0.02 0.05 0.02 -0.04 3.93 3.98 1jhsA1 ILE 87 H 0.19 0.78 0.41 -0.55 8.25 9.08 1jhsA1 ILE 87 HA 0.09 0.33 1.22 -0.75 4.18 5.07 1jhsA1 ILE 87 HB 0.20 -0.09 0.12 -0.04 1.89 2.08 1jhsA1 ILE 87 HG12 0.03 0.04 -0.12 -0.04 1.49 1.40 1jhsA1 ILE 87 HG13 0.22 -0.11 -0.39 -0.04 1.21 0.89 1jhsA1 ILE 87 HG23 0.04 0.01 -0.19 -0.04 0.93 0.75 1jhsA1 ILE 87 HD13 -0.27 0.00 -0.10 -0.04 0.88 0.47 1jhsA1 ILE 88 H 0.06 0.72 0.43 -0.55 8.25 8.92 1jhsA1 ILE 88 HA 0.08 0.31 1.25 -0.75 4.18 5.08 1jhsA1 ILE 88 HB 0.04 -0.06 0.14 -0.04 1.89 1.97 1jhsA1 ILE 88 HG12 0.04 0.03 -0.01 -0.04 1.49 1.50 1jhsA1 ILE 88 HG13 0.04 -0.08 -0.28 -0.04 1.21 0.85 1jhsA1 ILE 88 HG23 0.05 -0.00 -0.19 -0.04 0.93 0.74 1jhsA1 ILE 88 HD13 0.02 -0.00 -0.06 -0.04 0.88 0.79 1jhsA1 VAL 89 H 0.10 0.64 0.42 -0.55 8.24 8.85 1jhsA1 VAL 89 HA 0.10 0.19 0.96 -0.75 4.13 4.63 1jhsA1 VAL 89 HB 0.17 -0.11 0.15 -0.04 2.12 2.29 1jhsA1 VAL 89 HG13 0.31 0.01 -0.17 -0.04 0.97 1.07 1jhsA1 VAL 89 HG23 0.13 -0.00 -0.16 -0.04 0.95 0.88 1jhsA1 ASP 90 H 0.08 0.54 0.28 -0.55 8.40 8.75 1jhsA1 ASP 90 HA 0.15 0.30 1.02 -0.75 4.63 5.35 1jhsA1 ASP 90 HB2 0.05 -0.03 -0.18 -0.04 2.71 2.51 1jhsA1 ASP 90 HB3 0.03 -0.04 0.05 -0.04 2.70 2.70 1jhsA1 LEU 91 H 0.10 0.62 0.25 -0.55 8.37 8.79 1jhsA1 LEU 91 HA 0.06 0.05 0.72 -0.75 4.35 4.42 1jhsA1 LEU 91 HB2 -0.02 -0.02 0.25 -0.04 1.64 1.82 1jhsA1 LEU 91 HB3 0.07 0.02 0.02 -0.04 1.64 1.72 1jhsA1 LEU 91 HG -0.13 0.11 -0.00 -0.04 1.64 1.58 1jhsA1 LEU 91 HD13 -0.71 -0.01 -0.04 -0.04 0.93 0.14 1jhsA1 LEU 91 HD23 0.13 -0.02 -0.15 -0.04 0.89 0.81 1jhsA1 LEU 92 H 0.01 0.57 0.28 -0.55 8.37 8.68 1jhsA1 LEU 92 HA 0.06 0.15 0.95 -0.75 4.35 4.75 1jhsA1 LEU 92 HB2 -0.01 0.12 0.09 -0.04 1.64 1.79 1jhsA1 LEU 92 HB3 0.11 -0.03 0.10 -0.04 1.64 1.78 1jhsA1 LEU 92 HG 0.01 0.01 -0.31 -0.04 1.64 1.30 1jhsA1 LEU 92 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.85 1jhsA1 LEU 92 HD23 0.06 0.03 -0.14 -0.04 0.89 0.80 1jhsA1 GLU 93 H 0.08 0.08 0.16 -0.55 8.60 8.37 1jhsA1 GLU 93 HA 0.05 0.27 0.62 -0.75 4.29 4.48 1jhsA1 GLU 93 HB2 0.06 -0.06 0.04 -0.04 2.09 2.10 1jhsA1 GLU 93 HB3 0.04 0.07 0.09 -0.04 1.99 2.14 1jhsA1 GLU 93 HG2 0.05 0.08 0.07 -0.04 2.34 2.50 1jhsA1 GLU 93 HG3 0.06 -0.07 0.11 -0.04 2.34 2.40 1jhsA1 THR 94 H 0.03 0.36 0.03 -0.55 8.28 8.15 1jhsA1 THR 94 HA 0.07 -0.01 0.24 -0.75 4.39 3.93 1jhsA1 THR 94 HB -0.00 0.00 -0.03 -0.04 4.32 4.25 1jhsA1 THR 94 HG23 -0.01 0.03 -0.18 -0.04 1.22 1.02 1jhsA1 VAL 95 H 0.07 0.09 0.13 -0.55 8.24 7.98 1jhsA1 VAL 95 HA -0.20 0.16 0.68 -0.75 4.13 4.02 1jhsA1 VAL 95 HB -0.46 0.08 0.03 -0.04 2.12 1.72 1jhsA1 VAL 95 HG13 -0.22 -0.02 0.02 -0.04 0.97 0.71 1jhsA1 VAL 95 HG23 -1.43 -0.00 -0.10 -0.04 0.95 -0.62 1jhsA1 ASP 96 H -0.22 0.17 0.05 -0.55 8.40 7.85 1jhsA1 ASP 96 HA -0.09 0.13 0.37 -0.75 4.63 4.28 1jhsA1 ASP 96 HB2 -0.08 0.05 0.09 -0.04 2.71 2.73 1jhsA1 ASP 96 HB3 -0.12 -0.01 0.17 -0.04 2.70 2.70 1jhsA1 LYS 97 H -0.11 0.79 -0.10 -0.55 8.42 8.44 1jhsA1 LYS 97 HA -0.07 0.10 0.75 -0.75 4.32 4.35 1jhsA1 LYS 97 HB2 -0.09 0.02 -0.06 -0.04 1.87 1.70 1jhsA1 LYS 97 HB3 -0.05 -0.10 -0.12 -0.04 1.79 1.48 1jhsA1 LYS 97 HG2 -0.27 -0.06 -0.61 -0.04 1.46 0.49 1jhsA1 LYS 97 HG3 -0.21 0.02 -0.23 -0.04 1.46 1.01 1jhsA1 LYS 97 HD2 -0.03 -0.07 -0.11 -0.04 1.69 1.45 1jhsA1 LYS 97 HD3 -0.07 0.08 -0.03 -0.04 1.68 1.62 1jhsA1 LYS 97 HE2 -0.10 0.03 -0.11 -0.04 2.99 2.77 1jhsA1 LYS 97 HE3 -0.00 -0.00 -0.10 -0.04 2.99 2.84 1jhsA1 SER 98 H -0.03 0.13 0.06 -0.55 8.46 8.08 1jhsA1 SER 98 HA -0.02 0.17 0.46 -0.75 4.49 4.34 1jhsA1 SER 98 HB2 -0.02 -0.06 0.10 -0.04 3.95 3.94 1jhsA1 SER 98 HB3 -0.01 0.01 -0.04 -0.04 3.93 3.85 1jhsA1 ASP 99 H -0.01 0.04 -0.04 -0.55 8.40 7.84 1jhsA1 ASP 99 HA -0.00 0.09 0.53 -0.75 4.63 4.50 1jhsA1 ASP 99 HB2 -0.00 0.10 0.10 -0.04 2.71 2.87 1jhsA1 ASP 99 HB3 -0.00 -0.04 0.09 -0.04 2.70 2.71 1jhsA1 LEU 100 H 0.01 0.15 0.21 -0.55 8.37 8.19 1jhsA1 LEU 100 HA 0.03 0.21 0.31 -0.75 4.35 4.15 1jhsA1 LEU 100 HB2 0.04 0.10 0.08 -0.04 1.64 1.82 1jhsA1 LEU 100 HB3 0.04 -0.10 0.14 -0.04 1.64 1.68 1jhsA1 LEU 100 HG 0.09 -0.02 -0.39 -0.04 1.64 1.28 1jhsA1 LEU 100 HD13 0.11 0.04 -0.32 -0.04 0.93 0.72 1jhsA1 LEU 100 HD23 0.16 -0.00 -0.19 -0.04 0.89 0.83 1jhsA1 LYS 101 H -0.11 0.11 -0.07 -0.55 8.42 7.80 1jhsA1 LYS 101 HA -0.87 0.11 0.36 -0.75 4.32 3.16 1jhsA1 LYS 101 HB2 -0.36 0.03 0.04 -0.04 1.87 1.54 1jhsA1 LYS 101 HB3 -0.11 -0.03 0.02 -0.04 1.79 1.63 1jhsA1 LYS 101 HG2 -0.02 0.02 -0.30 -0.04 1.46 1.12 1jhsA1 LYS 101 HG3 -0.35 -0.00 -0.02 -0.04 1.46 1.06 1jhsA1 LYS 101 HD2 0.04 0.01 -0.05 -0.04 1.69 1.65 1jhsA1 LYS 101 HD3 0.01 0.01 -0.06 -0.04 1.68 1.61 1jhsA1 LYS 101 HE2 0.11 0.00 -0.07 -0.04 2.99 2.99 1jhsA1 LYS 101 HE3 0.16 0.00 -0.06 -0.04 2.99 3.06 1jhsA1 GLU 102 H -0.02 0.04 -0.39 -0.55 8.60 7.68 1jhsA1 GLU 102 HA 0.08 0.08 0.42 -0.75 4.29 4.11 1jhsA1 GLU 102 HB2 0.01 -0.04 0.03 -0.04 2.09 2.05 1jhsA1 GLU 102 HB3 0.02 0.05 -0.10 -0.04 1.99 1.92 1jhsA1 GLU 102 HG2 0.04 0.05 0.00 -0.04 2.34 2.39 1jhsA1 GLU 102 HG3 0.02 -0.04 -0.03 -0.04 2.34 2.25 1jhsA1 ALA 103 H 0.04 0.55 -0.25 -0.55 8.40 8.20 1jhsA1 ALA 103 HA 0.03 0.01 0.35 -0.75 4.34 3.97 1jhsA1 ALA 103 HB3 0.09 0.07 0.03 -0.04 1.41 1.57 1jhsA1 TRP 104 H 0.22 0.44 -0.24 -0.55 7.97 7.85 1jhsA1 TRP 104 HA 0.14 0.04 0.33 -0.75 4.62 4.39 1jhsA1 TRP 104 HB2 -0.07 0.01 0.02 -0.04 3.23 3.14 1jhsA1 TRP 104 HB3 -0.35 0.08 0.12 -0.04 3.23 3.04 1jhsA1 TRP 104 HD1 0.17 -0.01 -0.19 -0.04 7.22 7.15 1jhsA1 TRP 104 HE1 0.16 0.40 -0.27 -0.04 10.20 10.45 1jhsA1 TRP 104 HE3 0.01 0.07 -0.13 -0.04 7.59 7.51 1jhsA1 TRP 104 HZ2 0.15 -0.01 -0.13 -0.04 7.44 7.42 1jhsA1 TRP 104 HZ3 0.45 -0.01 -0.10 -0.04 7.13 7.43 1jhsA1 TRP 104 HH2 0.32 0.01 -0.11 -0.04 7.19 7.37 1jhsA1 GLN 105 H 0.32 0.63 -0.13 -0.55 8.47 8.74 1jhsA1 GLN 105 HA 0.02 -0.01 0.31 -0.75 4.36 3.93 1jhsA1 GLN 105 HB2 0.20 0.10 0.10 -0.04 2.15 2.51 1jhsA1 GLN 105 HB3 0.31 -0.03 -0.02 -0.04 2.02 2.23 1jhsA1 GLN 105 HG2 0.66 -0.04 -0.02 -0.04 2.40 2.95 1jhsA1 GLN 105 HG3 0.47 0.25 0.05 -0.04 2.39 3.12 1jhsA1 GLN 105 HE21 0.04 -0.00 -0.05 -0.04 6.97 6.92 1jhsA1 GLN 105 HE22 0.16 -0.00 -0.04 -0.04 7.69 7.77 1jhsA1 PHE 106 H 0.18 0.48 -0.38 -0.55 8.34 8.07 1jhsA1 PHE 106 HA -0.05 0.01 0.39 -0.75 4.62 4.21 1jhsA1 PHE 106 HB2 -0.08 0.01 0.06 -0.04 3.15 3.09 1jhsA1 PHE 106 HB3 -0.22 0.21 0.14 -0.04 3.06 3.14 1jhsA1 PHE 106 HD2 -0.49 0.03 -0.14 -0.04 7.28 6.64 1jhsA1 PHE 106 HE2 -0.14 0.02 -0.07 -0.04 7.38 7.16 1jhsA1 PHE 106 HZ -0.07 0.02 -0.05 -0.04 7.32 7.18 1jhsA1 HIS 107 H 0.04 0.51 -0.16 -0.55 8.41 8.24 1jhsA1 HIS 107 HA -0.13 0.03 0.43 -0.75 4.63 4.20 1jhsA1 HIS 107 HB2 -0.10 0.09 0.07 -0.04 3.26 3.29 1jhsA1 HIS 107 HB3 -0.09 -0.03 -0.06 -0.04 3.20 2.97 1jhsA1 HIS 107 HD2 0.12 0.02 -0.16 -0.04 6.97 6.91 1jhsA1 HIS 107 HE1 0.14 0.10 -0.05 -0.04 7.75 7.89 1jhsA1 VAL 108 H -0.45 0.58 -0.23 -0.55 8.24 7.59 1jhsA1 VAL 108 HA -0.59 0.03 0.39 -0.75 4.13 3.21 1jhsA1 VAL 108 HB -1.00 0.11 0.07 -0.04 2.12 1.26 1jhsA1 VAL 108 HG13 -1.96 -0.03 -0.22 -0.04 0.97 -1.28 1jhsA1 VAL 108 HG23 -1.82 0.04 -0.13 -0.04 0.95 -0.99 1jhsA1 GLU 109 H -0.26 0.62 -0.18 -0.55 8.60 8.23 1jhsA1 GLU 109 HA -0.11 -0.05 0.31 -0.75 4.29 3.69 1jhsA1 GLU 109 HB2 0.13 0.03 0.09 -0.04 2.09 2.30 1jhsA1 GLU 109 HB3 -0.24 0.18 0.14 -0.04 1.99 2.03 1jhsA1 GLU 109 HG2 -0.04 -0.01 -0.04 -0.04 2.34 2.21 1jhsA1 GLU 109 HG3 -0.11 -0.01 -0.20 -0.04 2.34 1.98 1jhsA1 ASP 110 H -0.36 0.45 -0.25 -0.55 8.40 7.69 1jhsA1 ASP 110 HA -0.20 0.01 0.34 -0.75 4.63 4.03 1jhsA1 ASP 110 HB2 -0.18 0.14 0.08 -0.04 2.71 2.70 1jhsA1 ASP 110 HB3 -0.12 -0.03 -0.04 -0.04 2.70 2.47 1jhsA1 LEU 111 H -0.23 0.36 -0.38 -0.55 8.37 7.57 1jhsA1 LEU 111 HA -0.10 0.06 0.51 -0.75 4.35 4.07 1jhsA1 LEU 111 HB2 -0.26 0.13 0.13 -0.04 1.64 1.59 1jhsA1 LEU 111 HB3 -0.15 -0.07 -0.07 -0.04 1.64 1.31 1jhsA1 LEU 111 HG -0.11 0.08 -0.01 -0.04 1.64 1.55 1jhsA1 LEU 111 HD13 -0.16 -0.02 -0.10 -0.04 0.93 0.61 1jhsA1 LEU 111 HD23 -0.06 -0.02 -0.06 -0.04 0.89 0.72 1jhsA1 THR 112 H -0.29 0.61 -0.02 -0.55 8.28 8.04 1jhsA1 THR 112 HA -0.12 0.06 0.48 -0.75 4.39 4.06 1jhsA1 THR 112 HB -0.09 -0.10 -0.08 -0.04 4.32 4.01 1jhsA1 THR 112 HG23 -0.49 0.01 -0.11 -0.04 1.22 0.59 1jhsA1 GLU 113 H -0.11 0.79 -0.05 -0.55 8.60 8.69 1jhsA1 GLU 113 HA -0.04 0.15 0.35 -0.75 4.29 4.01 1jhsA1 GLU 113 HB2 -0.09 0.19 0.09 -0.04 2.09 2.24 1jhsA1 GLU 113 HB3 -0.06 -0.05 -0.06 -0.04 1.99 1.78 1jhsA1 GLU 113 HG2 -0.04 0.06 0.06 -0.04 2.34 2.38 1jhsA1 GLU 113 HG3 -0.02 -0.01 0.02 -0.04 2.34 2.28 1jhsA1 LEU 114 H -0.05 0.30 -0.60 -0.55 8.37 7.48 1jhsA1 LEU 114 HA -0.01 0.05 0.44 -0.75 4.35 4.09 1jhsA1 LEU 114 HB2 -0.02 0.15 0.03 -0.04 1.64 1.76 1jhsA1 LEU 114 HB3 0.00 -0.06 0.06 -0.04 1.64 1.60 1jhsA1 LEU 114 HG -0.05 0.33 0.10 -0.04 1.64 1.98 1jhsA1 LEU 114 HD13 -0.02 -0.03 0.01 -0.04 0.93 0.86 1jhsA1 LEU 114 HD23 -0.02 -0.03 -0.02 -0.04 0.89 0.78 1jhsA1 ASN 115 H 0.00 0.51 -0.28 -0.55 8.53 8.22 1jhsA1 ASN 115 HA 0.10 0.13 0.65 -0.75 4.76 4.89 1jhsA1 ASN 115 HB2 0.04 0.04 0.11 -0.04 2.88 3.04 1jhsA1 ASN 115 HB3 0.09 -0.05 0.15 -0.04 2.79 2.94 1jhsA1 ASN 115 HD21 -0.02 -0.01 -0.03 -0.04 7.03 6.92 1jhsA1 ASN 115 HD22 -0.01 -0.07 0.02 -0.04 7.74 7.64 1jhsA1 GLY 116 H 0.02 0.45 -0.39 -0.55 8.43 7.96 1jhsA1 GLY 116 HA2 -0.21 0.08 0.29 -0.51 4.01 3.66 1jhsA1 GLY 116 HA3 -0.16 0.05 0.58 -0.51 4.01 3.98 1jhsA1 THR 117 H 0.01 0.24 -0.23 -0.55 8.28 7.75 1jhsA1 THR 117 HA 0.03 0.05 0.59 -0.75 4.39 4.31 1jhsA1 THR 117 HB 0.03 0.02 -0.18 -0.04 4.32 4.15 1jhsA1 THR 117 HG23 0.16 -0.02 -0.17 -0.04 1.22 1.14 1jhsA1 THR 118 H 0.00 0.61 0.34 -0.55 8.28 8.68 1jhsA1 THR 118 HA -0.02 0.25 0.94 -0.75 4.39 4.80 1jhsA1 THR 118 HB -0.05 0.00 -0.04 -0.04 4.32 4.19 1jhsA1 THR 118 HG23 -0.14 0.02 -0.21 -0.04 1.22 0.85 1jhsA1 LYS 119 H 0.06 0.33 0.27 -0.55 8.42 8.53 1jhsA1 LYS 119 HA -0.08 0.18 0.62 -0.75 4.32 4.28 1jhsA1 LYS 119 HB2 -0.01 -0.12 -0.00 -0.04 1.87 1.70 1jhsA1 LYS 119 HB3 -0.09 0.07 0.03 -0.04 1.79 1.76 1jhsA1 LYS 119 HG2 -0.07 0.19 -0.01 -0.04 1.46 1.53 1jhsA1 LYS 119 HG3 -0.03 -0.12 -0.51 -0.04 1.46 0.76 1jhsA1 LYS 119 HD2 -0.03 -0.02 -0.09 -0.04 1.69 1.50 1jhsA1 LYS 119 HD3 -0.06 0.01 -0.04 -0.04 1.68 1.55 1jhsA1 LYS 119 HE2 -0.05 0.04 -0.04 -0.04 2.99 2.90 1jhsA1 LYS 119 HE3 -0.04 -0.02 -0.08 -0.04 2.99 2.81 1jhsA1 TRP 120 H -0.43 0.32 0.17 -0.55 7.97 7.48 1jhsA1 TRP 120 HA 0.00 0.13 1.01 -0.75 4.62 5.00 1jhsA1 TRP 120 HB2 -0.00 0.02 -0.09 -0.04 3.23 3.11 1jhsA1 TRP 120 HB3 -0.02 -0.02 -0.23 -0.04 3.23 2.92 1jhsA1 TRP 120 HD1 -0.06 -0.01 -0.32 -0.04 7.22 6.79 1jhsA1 TRP 120 HE1 -0.11 0.03 -0.13 -0.04 10.20 9.96 1jhsA1 TRP 120 HE3 0.04 0.05 -0.52 -0.04 7.59 7.12 1jhsA1 TRP 120 HZ2 -0.15 0.10 -0.02 -0.04 7.44 7.33 1jhsA1 TRP 120 HZ3 0.24 -0.01 -0.19 -0.04 7.13 7.13 1jhsA1 TRP 120 HH2 -0.07 -0.04 -0.08 -0.04 7.19 6.96 1jhsA1 GLU 121 H 0.32 0.65 0.33 -0.55 8.60 9.36 1jhsA1 GLU 121 HA 0.04 0.18 0.94 -0.75 4.29 4.69 1jhsA1 GLU 121 HB2 0.07 0.05 0.02 -0.04 2.09 2.18 1jhsA1 GLU 121 HB3 0.04 0.01 -0.14 -0.04 1.99 1.86 1jhsA1 GLU 121 HG2 0.11 0.07 -0.02 -0.04 2.34 2.47 1jhsA1 GLU 121 HG3 0.12 -0.05 -0.23 -0.04 2.34 2.13 1jhsA1 ALA 122 H 0.21 0.18 0.12 -0.55 8.40 8.36 1jhsA1 ALA 122 HA 0.42 0.25 0.93 -0.75 4.34 5.19 1jhsA1 ALA 122 HB3 0.45 0.01 0.07 -0.04 1.41 1.90 1jhsA1 LEU 123 H 0.15 0.46 0.25 -0.55 8.37 8.68 1jhsA1 LEU 123 HA 0.05 0.10 0.47 -0.75 4.35 4.22 1jhsA1 LEU 123 HB2 0.01 -0.07 -0.03 -0.04 1.64 1.51 1jhsA1 LEU 123 HB3 0.01 0.00 -0.02 -0.04 1.64 1.60 1jhsA1 LEU 123 HG 0.09 0.01 -0.14 -0.04 1.64 1.57 1jhsA1 LEU 123 HD13 0.04 -0.01 -0.10 -0.04 0.93 0.82 1jhsA1 LEU 123 HD23 0.07 0.01 -0.14 -0.04 0.89 0.78 1jhsA1 GLN 124 H 0.01 0.26 0.13 -0.55 8.47 8.32 1jhsA1 GLN 124 HA -0.13 0.19 0.58 -0.75 4.36 4.25 1jhsA1 GLN 124 HB2 -0.33 0.07 -0.18 -0.04 2.15 1.67 1jhsA1 GLN 124 HB3 -0.70 -0.13 -0.02 -0.04 2.02 1.13 1jhsA1 GLN 124 HG2 -1.08 -0.03 -0.14 -0.04 2.40 1.11 1jhsA1 GLN 124 HG3 -0.28 0.00 0.10 -0.04 2.39 2.17 1jhsA1 GLN 124 HE21 -0.08 0.01 -0.04 -0.04 6.97 6.82 1jhsA1 GLN 124 HE22 -0.05 0.00 -0.07 -0.04 7.69 7.53 1jhsA1 GLU 125 H -0.13 0.31 0.17 -0.55 8.60 8.40 1jhsA1 GLU 125 HA -0.21 0.26 0.78 -0.75 4.29 4.37 1jhsA1 GLU 125 HB2 -0.16 -0.02 0.10 -0.04 2.09 1.97 1jhsA1 GLU 125 HB3 -0.01 0.07 -0.05 -0.04 1.99 1.96 1jhsA1 GLU 125 HG2 0.00 -0.01 -0.11 -0.04 2.34 2.19 1jhsA1 GLU 125 HG3 -0.03 -0.01 -0.11 -0.04 2.34 2.15 1jhsA1 ASP 126 H -0.82 0.67 0.37 -0.55 8.40 8.07 1jhsA1 ASP 126 HA -0.30 0.11 0.68 -0.75 4.63 4.37 1jhsA1 ASP 126 HB2 -0.21 -0.05 -0.08 -0.04 2.71 2.33 1jhsA1 ASP 126 HB3 -0.19 0.09 -0.14 -0.04 2.70 2.42 1jhsA1 THR 127 H -0.23 0.23 0.14 -0.55 8.28 7.86 1jhsA1 THR 127 HA -0.24 0.10 0.86 -0.75 4.39 4.35 1jhsA1 THR 127 HB -0.03 0.04 0.19 -0.04 4.32 4.47 1jhsA1 THR 127 HG23 0.04 0.00 -0.24 -0.04 1.22 0.98 1jhsA1 VAL 128 H -0.17 0.45 0.23 -0.55 8.24 8.20 1jhsA1 VAL 128 HA -0.11 0.11 0.55 -0.75 4.13 3.92 1jhsA1 VAL 128 HB -0.10 -0.01 -0.05 -0.04 2.12 1.92 1jhsA1 VAL 128 HG13 -0.07 0.01 -0.13 -0.04 0.97 0.74 1jhsA1 VAL 128 HG23 -0.19 0.00 -0.11 -0.04 0.95 0.61 1jhsA1 GLN 129 H -0.03 0.41 0.15 -0.55 8.47 8.45 1jhsA1 GLN 129 HA -0.01 0.16 0.70 -0.75 4.36 4.46 1jhsA1 GLN 129 HB2 -0.01 0.12 -0.16 -0.04 2.15 2.05 1jhsA1 GLN 129 HB3 -0.00 -0.14 0.11 -0.04 2.02 1.95 1jhsA1 GLN 129 HG2 0.01 0.08 -0.05 -0.04 2.40 2.39 1jhsA1 GLN 129 HG3 0.00 0.02 0.11 -0.04 2.39 2.48 1jhsA1 GLN 129 HE21 0.02 0.03 0.01 -0.04 6.97 6.99 1jhsA1 GLN 129 HE22 0.01 0.01 0.03 -0.04 7.69 7.70 1jhsA1 GLN 130 H 0.00 0.20 0.10 -0.55 8.47 8.23 1jhsA1 GLN 130 HA 0.03 -0.06 0.42 -0.75 4.36 4.00 1jhsA1 GLN 130 HB2 0.01 0.05 0.16 -0.04 2.15 2.32 1jhsA1 GLN 130 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 1jhsA1 GLN 130 HG2 0.00 0.03 0.09 -0.04 2.40 2.48 1jhsA1 GLN 130 HG3 0.01 0.05 0.07 -0.04 2.39 2.47 1jhsA1 GLN 130 HE21 0.02 -0.02 0.03 -0.04 6.97 6.96 1jhsA1 GLN 130 HE22 0.00 0.08 0.01 -0.04 7.69 7.74 1jhsA1 GLY 131 H 0.04 0.04 0.21 -0.55 8.43 8.17 1jhsA1 GLY 131 HA2 0.02 -0.03 0.46 -0.51 4.01 3.95 1jhsA1 GLY 131 HA3 0.01 0.15 0.51 -0.51 4.01 4.17 1jhsA1 THR 132 H 0.02 0.41 -0.35 -0.55 8.28 7.81 1jhsA1 THR 132 HA 0.02 0.26 1.43 -0.75 4.39 5.35 1jhsA1 THR 132 HB 0.00 0.02 0.19 -0.04 4.32 4.48 1jhsA1 THR 132 HG23 0.00 -0.00 -0.11 -0.04 1.22 1.07 1jhsA1 LYS 133 H 0.03 0.46 0.26 -0.55 8.42 8.61 1jhsA1 LYS 133 HA 0.03 0.51 1.32 -0.75 4.32 5.42 1jhsA1 LYS 133 HB2 -0.03 -0.15 0.14 -0.04 1.87 1.79 1jhsA1 LYS 133 HB3 -0.05 0.05 0.02 -0.04 1.79 1.78 1jhsA1 LYS 133 HG2 -0.04 0.09 -0.02 -0.04 1.46 1.44 1jhsA1 LYS 133 HG3 -0.01 -0.14 -0.35 -0.04 1.46 0.93 1jhsA1 LYS 133 HD2 -0.01 -0.05 -0.08 -0.04 1.69 1.50 1jhsA1 LYS 133 HD3 -0.04 0.03 -0.11 -0.04 1.68 1.52 1jhsA1 LYS 133 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.93 1jhsA1 LYS 133 HE3 0.03 -0.07 -0.05 -0.04 2.99 2.86 1jhsA1 PHE 134 H 0.12 0.69 0.42 -0.55 8.34 9.02 1jhsA1 PHE 134 HA -0.17 0.14 1.12 -0.75 4.62 4.96 1jhsA1 PHE 134 HB2 -0.08 -0.09 -0.19 -0.04 3.15 2.75 1jhsA1 PHE 134 HB3 -0.15 -0.00 0.05 -0.04 3.06 2.91 1jhsA1 PHE 134 HD2 -1.12 -0.04 -0.17 -0.04 7.28 5.91 1jhsA1 PHE 134 HE2 -0.95 -0.01 -0.10 -0.04 7.38 6.28 1jhsA1 PHE 134 HZ -0.30 0.01 -0.10 -0.04 7.32 6.89 1jhsA1 THR 135 H -0.87 0.59 0.43 -0.55 8.28 7.88 1jhsA1 THR 135 HA 0.04 0.33 1.15 -0.75 4.39 5.15 1jhsA1 THR 135 HB -0.13 0.02 0.00 -0.04 4.32 4.18 1jhsA1 THR 135 HG23 -0.15 -0.02 -0.22 -0.04 1.22 0.79 1jhsA1 GLY 136 H 0.35 0.51 0.36 -0.55 8.43 9.11 1jhsA1 GLY 136 HA2 0.12 0.03 0.34 -0.51 4.01 3.99 1jhsA1 GLY 136 HA3 0.21 0.06 0.51 -0.51 4.01 4.28 1jhsA1 LEU 137 H 0.05 0.38 0.36 -0.55 8.37 8.63 1jhsA1 LEU 137 HA 0.16 0.20 0.94 -0.75 4.35 4.90 1jhsA1 LEU 137 HB2 -0.05 -0.12 0.14 -0.04 1.64 1.56 1jhsA1 LEU 137 HB3 0.04 0.03 -0.01 -0.04 1.64 1.66 1jhsA1 LEU 137 HG -0.24 -0.03 -0.13 -0.04 1.64 1.19 1jhsA1 LEU 137 HD13 -0.07 0.03 -0.15 -0.04 0.93 0.70 1jhsA1 LEU 137 HD23 0.16 0.01 -0.05 -0.04 0.89 0.96 1jhsA1 VAL 138 H 0.09 0.58 0.37 -0.55 8.24 8.73 1jhsA1 VAL 138 HA 0.23 0.31 1.16 -0.75 4.13 5.07 1jhsA1 VAL 138 HB -0.13 0.07 0.08 -0.04 2.12 2.11 1jhsA1 VAL 138 HG13 -0.26 -0.01 -0.21 -0.04 0.97 0.45 1jhsA1 VAL 138 HG23 -0.02 -0.02 -0.28 -0.04 0.95 0.59 1jhsA1 MET 139 H 0.23 0.51 0.36 -0.55 8.47 9.02 1jhsA1 MET 139 HA 0.07 0.18 0.93 -0.75 4.52 4.94 1jhsA1 MET 139 HB2 0.08 -0.06 -0.16 -0.04 2.15 1.97 1jhsA1 MET 139 HB3 0.11 -0.00 0.04 -0.04 2.03 2.14 1jhsA1 MET 139 HG2 0.08 0.30 -0.03 -0.04 2.63 2.93 1jhsA1 MET 139 HG3 0.06 -0.01 0.06 -0.04 2.56 2.63 1jhsA1 MET 139 HE3 0.06 0.03 -0.10 -0.04 2.10 2.05 1jhsA1 GLU 140 H 0.08 0.19 0.22 -0.55 8.60 8.55 1jhsA1 GLU 140 HA 0.19 0.07 0.66 -0.75 4.29 4.46 1jhsA1 GLU 140 HB2 0.09 -0.00 0.14 -0.04 2.09 2.28 1jhsA1 GLU 140 HB3 0.08 0.02 0.19 -0.04 1.99 2.24 1jhsA1 GLU 140 HG2 0.09 0.01 -0.46 -0.04 2.34 1.94 1jhsA1 GLU 140 HG3 0.09 0.05 0.02 -0.04 2.34 2.47 1jhsA1 VAL 141 H 0.11 0.55 0.46 -0.55 8.24 8.81 1jhsA1 VAL 141 HA 0.06 0.23 0.84 -0.75 4.13 4.51 1jhsA1 VAL 141 HB 0.03 0.00 0.06 -0.04 2.12 2.17 1jhsA1 VAL 141 HG13 0.06 0.02 -0.17 -0.04 0.97 0.85 1jhsA1 VAL 141 HG23 0.02 -0.01 -0.29 -0.04 0.95 0.63 1jhsA1 ALA 142 H 0.07 0.29 0.36 -0.55 8.40 8.57 1jhsA1 ALA 142 HA 0.04 0.15 0.67 -0.75 4.34 4.44 1jhsA1 ALA 142 HB3 0.00 0.04 -0.02 -0.04 1.41 1.39 1jhsA1 ASN 143 H 0.04 0.17 0.15 -0.55 8.53 8.34 1jhsA1 ASN 143 HA -0.05 0.15 1.02 -0.75 4.76 5.13 1jhsA1 ASN 143 HB2 0.04 0.17 0.07 -0.04 2.88 3.12 1jhsA1 ASN 143 HB3 0.14 0.05 -0.15 -0.04 2.79 2.78 1jhsA1 ASN 143 HD21 0.23 0.34 -0.41 -0.04 7.03 7.15 1jhsA1 ASN 143 HD22 0.21 0.09 -0.17 -0.04 7.74 7.82 1jhsA1 LYS 144 H -0.54 0.69 0.26 -0.55 8.42 8.27 1jhsA1 LYS 144 HA -0.27 0.09 0.42 -0.75 4.32 3.81 1jhsA1 LYS 144 HB2 -0.48 0.01 0.11 -0.04 1.87 1.47 1jhsA1 LYS 144 HB3 -0.46 0.06 0.10 -0.04 1.79 1.45 1jhsA1 LYS 144 HG2 -1.74 0.05 0.16 -0.04 1.46 -0.11 1jhsA1 LYS 144 HG3 -2.42 -0.01 -0.15 -0.04 1.46 -1.16 1jhsA1 LYS 144 HD2 -0.46 0.03 0.02 -0.04 1.69 1.24 1jhsA1 LYS 144 HD3 -0.60 0.01 -0.01 -0.04 1.68 1.04 1jhsA1 LYS 144 HE2 -0.35 -0.01 -0.05 -0.04 2.99 2.54 1jhsA1 LYS 144 HE3 -0.34 -0.01 0.01 -0.04 2.99 2.61 1jhsA1 TRP 145 H -0.17 0.02 -0.34 -0.55 7.97 6.93 1jhsA1 TRP 145 HA 0.00 0.21 0.66 -0.75 4.62 4.74 1jhsA1 TRP 145 HB2 0.01 -0.06 -0.03 -0.04 3.23 3.10 1jhsA1 TRP 145 HB3 0.00 0.05 0.09 -0.04 3.23 3.33 1jhsA1 TRP 145 HD1 0.00 0.03 -0.02 -0.04 7.22 7.19 1jhsA1 TRP 145 HE1 0.00 0.02 -0.04 -0.04 10.20 10.14 1jhsA1 TRP 145 HE3 0.01 -0.06 -0.03 -0.04 7.59 7.46 1jhsA1 TRP 145 HZ2 -0.00 0.02 -0.03 -0.04 7.44 7.38 1jhsA1 TRP 145 HZ3 0.00 0.15 0.06 -0.04 7.13 7.31 1jhsA1 TRP 145 HH2 -0.00 0.10 -0.12 -0.04 7.19 7.13 1jhsA1 GLY 146 H 0.04 0.33 -0.30 -0.55 8.43 7.96 1jhsA1 GLY 146 HA2 0.04 0.03 0.30 -0.51 4.01 3.87 1jhsA1 GLY 146 HA3 0.06 0.11 0.36 -0.51 4.01 4.03 1jhsA1 LYS 147 H 0.19 -0.02 -0.35 -0.55 8.42 7.68 1jhsA1 LYS 147 HA 0.07 0.25 0.86 -0.75 4.32 4.75 1jhsA1 LYS 147 HB2 0.13 -0.04 0.03 -0.04 1.87 1.96 1jhsA1 LYS 147 HB3 0.06 -0.06 0.06 -0.04 1.79 1.82 1jhsA1 LYS 147 HG2 0.10 0.15 -0.54 -0.04 1.46 1.14 1jhsA1 LYS 147 HG3 0.07 -0.01 -0.09 -0.04 1.46 1.40 1jhsA1 LYS 147 HD2 0.04 -0.06 -0.03 -0.04 1.69 1.60 1jhsA1 LYS 147 HD3 0.05 0.10 0.06 -0.04 1.68 1.85 1jhsA1 LYS 147 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.95 1jhsA1 LYS 147 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.94 1jhsA1 PRO 148 HA 0.10 0.07 0.38 -0.51 4.44 4.47 1jhsA1 PRO 148 HB2 0.06 0.10 -0.09 -0.04 2.28 2.30 1jhsA1 PRO 148 HB3 0.07 -0.09 -0.23 -0.04 2.02 1.72 1jhsA1 PRO 148 HG2 0.04 0.04 -0.00 -0.04 2.03 2.07 1jhsA1 PRO 148 HG3 0.04 0.19 0.06 -0.04 2.03 2.28 1jhsA1 PRO 148 HD2 0.05 0.22 0.03 -0.04 3.68 3.95 1jhsA1 PRO 148 HD3 0.06 -0.00 -0.15 -0.04 3.65 3.52 1jhsA1 ASP 149 H 0.05 0.07 -0.47 -0.55 8.40 7.50 1jhsA1 ASP 149 HA 0.04 0.30 0.87 -0.75 4.63 5.08 1jhsA1 ASP 149 HB2 0.03 -0.01 0.00 -0.04 2.71 2.69 1jhsA1 ASP 149 HB3 0.02 0.00 0.10 -0.04 2.70 2.79 1jhsA1 LEU 150 H 0.05 0.39 -0.29 -0.55 8.37 7.97 1jhsA1 LEU 150 HA 0.01 0.04 0.36 -0.75 4.35 4.00 1jhsA1 LEU 150 HB2 0.04 0.15 0.14 -0.04 1.64 1.93 1jhsA1 LEU 150 HB3 -0.02 -0.00 -0.04 -0.04 1.64 1.54 1jhsA1 LEU 150 HG -0.05 -0.01 0.02 -0.04 1.64 1.56 1jhsA1 LEU 150 HD13 0.00 -0.01 0.01 -0.04 0.93 0.90 1jhsA1 LEU 150 HD23 -0.10 -0.01 -0.02 -0.04 0.89 0.71 1jhsA1 ALA 151 H 0.01 0.19 -0.25 -0.55 8.40 7.81 1jhsA1 ALA 151 HA -0.01 0.14 0.53 -0.75 4.34 4.24 1jhsA1 ALA 151 HB3 -0.03 -0.01 -0.03 -0.04 1.41 1.30 1jhsA1 GLN 152 H -0.00 0.08 0.09 -0.55 8.47 8.09 1jhsA1 GLN 152 HA 0.01 -0.01 0.37 -0.75 4.36 3.97 1jhsA1 GLN 152 HB2 0.00 -0.03 0.12 -0.04 2.15 2.20 1jhsA1 GLN 152 HB3 0.00 -0.03 0.10 -0.04 2.02 2.05 1jhsA1 GLN 152 HG2 0.01 0.06 -0.33 -0.04 2.40 2.10 1jhsA1 GLN 152 HG3 0.01 0.15 0.07 -0.04 2.39 2.59 1jhsA1 GLN 152 HE21 0.01 -0.06 -0.12 -0.04 6.97 6.75 1jhsA1 GLN 152 HE22 0.01 0.49 -0.19 -0.04 7.69 7.96 1jhsA1 THR 153 H 0.02 0.05 0.20 -0.55 8.28 8.00 1jhsA1 THR 153 HA 0.04 0.18 0.64 -0.75 4.39 4.49 1jhsA1 THR 153 HB 0.03 -0.13 0.11 -0.04 4.32 4.29 1jhsA1 THR 153 HG23 0.04 0.01 -0.08 -0.04 1.22 1.15 1jhsA1 VAL 154 H 0.04 0.25 0.22 -0.55 8.24 8.19 1jhsA1 VAL 154 HA 0.03 0.18 1.01 -0.75 4.13 4.59 1jhsA1 VAL 154 HB 0.02 -0.01 0.09 -0.04 2.12 2.18 1jhsA1 VAL 154 HG13 0.02 -0.00 -0.24 -0.04 0.97 0.70 1jhsA1 VAL 154 HG23 0.02 0.01 -0.20 -0.04 0.95 0.74 1jhsA1 VAL 155 H 0.03 0.47 0.32 -0.55 8.24 8.51 1jhsA1 VAL 155 HA 0.04 0.27 0.97 -0.75 4.13 4.66 1jhsA1 VAL 155 HB 0.05 -0.04 0.15 -0.04 2.12 2.24 1jhsA1 VAL 155 HG13 0.06 -0.00 -0.10 -0.04 0.97 0.88 1jhsA1 VAL 155 HG23 0.05 -0.01 -0.04 -0.04 0.95 0.91 1jhsA1 ILE 156 H 0.03 0.61 0.37 -0.55 8.25 8.71 1jhsA1 ILE 156 HA 0.02 0.33 1.17 -0.75 4.18 4.95 1jhsA1 ILE 156 HB -0.07 -0.06 0.06 -0.04 1.89 1.77 1jhsA1 ILE 156 HG12 -0.01 -0.00 -0.17 -0.04 1.49 1.26 1jhsA1 ILE 156 HG13 -0.01 -0.04 -0.55 -0.04 1.21 0.56 1jhsA1 ILE 156 HG23 -0.03 0.03 -0.20 -0.04 0.93 0.68 1jhsA1 ILE 156 HD13 -0.08 -0.00 -0.14 -0.04 0.88 0.62 1jhsA1 GLY 157 H 0.06 0.65 0.37 -0.55 8.43 8.97 1jhsA1 GLY 157 HA2 0.17 0.15 1.02 -0.51 4.01 4.84 1jhsA1 GLY 157 HA3 0.12 -0.01 0.40 -0.51 4.01 4.01 1jhsA1 VAL 158 H 0.30 0.68 0.39 -0.55 8.24 9.06 1jhsA1 VAL 158 HA 0.09 0.39 1.22 -0.75 4.13 5.08 1jhsA1 VAL 158 HB 0.15 -0.08 0.02 -0.04 2.12 2.17 1jhsA1 VAL 158 HG13 -0.12 -0.00 -0.21 -0.04 0.97 0.59 1jhsA1 VAL 158 HG23 -0.15 0.00 -0.28 -0.04 0.95 0.48 1jhsA1 ALA 159 H 0.12 0.69 0.40 -0.55 8.40 9.06 1jhsA1 ALA 159 HA 0.30 0.27 1.22 -0.75 4.34 5.38 1jhsA1 ALA 159 HB3 0.02 -0.02 0.04 -0.04 1.41 1.41 1jhsA1 LEU 160 H 0.26 0.68 0.43 -0.55 8.37 9.20 1jhsA1 LEU 160 HA 0.05 0.36 1.04 -0.75 4.35 5.05 1jhsA1 LEU 160 HB2 0.38 -0.00 -0.04 -0.04 1.64 1.93 1jhsA1 LEU 160 HB3 0.40 -0.10 0.15 -0.04 1.64 2.05 1jhsA1 LEU 160 HG 0.11 0.01 -0.34 -0.04 1.64 1.37 1jhsA1 LEU 160 HD13 -0.04 0.03 -0.12 -0.04 0.93 0.76 1jhsA1 LEU 160 HD23 0.26 -0.01 -0.20 -0.04 0.89 0.90 1jhsA1 ILE 161 H -0.09 0.67 0.28 -0.55 8.25 8.56 1jhsA1 ILE 161 HA -0.06 0.28 1.01 -0.75 4.18 4.65 1jhsA1 ILE 161 HB -0.41 -0.07 0.17 -0.04 1.89 1.54 1jhsA1 ILE 161 HG12 -0.18 0.04 -0.00 -0.04 1.49 1.30 1jhsA1 ILE 161 HG13 -0.20 -0.10 -0.41 -0.04 1.21 0.46 1jhsA1 ILE 161 HG23 -0.22 -0.00 -0.14 -0.04 0.93 0.53 1jhsA1 ILE 161 HD13 -0.70 0.00 -0.07 -0.04 0.88 0.07 1jhsA1 ARG 162 H -0.01 0.74 0.33 -0.55 8.46 8.97 1jhsA1 ARG 162 HA -0.02 0.08 0.86 -0.75 4.34 4.50 1jhsA1 ARG 162 HB2 0.00 0.01 0.34 -0.04 1.90 2.21 1jhsA1 ARG 162 HB3 0.00 -0.02 0.10 -0.04 1.80 1.84 1jhsA1 ARG 162 HG2 0.05 -0.07 -0.09 -0.04 1.67 1.52 1jhsA1 ARG 162 HG3 0.05 0.06 0.06 -0.04 1.67 1.80 1jhsA1 ARG 162 HD2 0.06 -0.10 -0.03 -0.04 3.22 3.12 1jhsA1 ARG 162 HD3 0.03 0.12 0.09 -0.04 3.22 3.42 1jhsA1 LEU 163 H -0.04 0.77 0.34 -0.55 8.37 8.89 1jhsA1 LEU 163 HA -0.02 0.13 0.81 -0.75 4.35 4.52 1jhsA1 LEU 163 HB2 -0.11 0.08 0.22 -0.04 1.64 1.79 1jhsA1 LEU 163 HB3 0.04 -0.07 0.13 -0.04 1.64 1.70 1jhsA1 LEU 163 HG 0.00 0.07 -0.12 -0.04 1.64 1.55 1jhsA1 LEU 163 HD13 0.07 0.00 -0.07 -0.04 0.93 0.89 1jhsA1 LEU 163 HD23 0.16 0.03 -0.11 -0.04 0.89 0.92 1jhsA1 THR 164 H -0.06 0.39 -0.25 -0.55 8.28 7.81 1jhsA1 THR 164 HA -0.06 0.04 0.35 -0.75 4.39 3.97 1jhsA1 THR 164 HB -0.08 -0.00 0.08 -0.04 4.32 4.28 1jhsA1 THR 164 HG23 -0.06 0.01 -0.03 -0.04 1.22 1.11 1jhsA1 GLN 165 H -0.25 0.09 -0.23 -0.55 8.47 7.54 1jhsA1 GLN 165 HA -0.28 0.08 0.34 -0.75 4.36 3.75 1jhsA1 GLN 165 HB2 -0.36 -0.01 0.08 -0.04 2.15 1.82 1jhsA1 GLN 165 HB3 -0.91 -0.01 -0.02 -0.04 2.02 1.04 1jhsA1 GLN 165 HG2 -1.17 0.05 -0.11 -0.04 2.40 1.13 1jhsA1 GLN 165 HG3 -0.38 0.00 0.07 -0.04 2.39 2.05 1jhsA1 GLN 165 HE21 -0.05 0.00 -0.01 -0.04 6.97 6.88 1jhsA1 GLN 165 HE22 -0.14 0.01 -0.00 -0.04 7.69 7.52 1jhsA1 PHE 166 H -0.27 0.40 -0.40 -0.55 8.34 7.51 1jhsA1 PHE 166 HA -0.08 0.24 0.90 -0.75 4.62 4.93 1jhsA1 PHE 166 HB2 -0.65 -0.01 0.04 -0.04 3.15 2.49 1jhsA1 PHE 166 HB3 -0.34 0.05 0.15 -0.04 3.06 2.89 1jhsA1 PHE 166 HD2 -0.24 0.06 -0.03 -0.04 7.28 7.02 1jhsA1 PHE 166 HE2 0.03 -0.00 -0.06 -0.04 7.38 7.30 1jhsA1 PHE 166 HZ 0.06 -0.02 -0.04 -0.04 7.32 7.27 1jhsA1 ASP 167 H -0.07 0.36 -0.14 -0.55 8.40 8.01 1jhsA1 ASP 167 HA -0.02 -0.02 0.32 -0.75 4.63 4.16 1jhsA1 ASP 167 HB2 0.02 0.01 -0.28 -0.04 2.71 2.42 1jhsA1 ASP 167 HB3 0.03 0.05 0.23 -0.04 2.70 2.98 1jhsA1 THR 168 H -0.05 0.37 -0.22 -0.55 8.28 7.83 1jhsA1 THR 168 HA 0.02 0.33 1.00 -0.75 4.39 4.99 1jhsA1 THR 168 HB -0.20 -0.13 -0.00 -0.04 4.32 3.95 1jhsA1 THR 168 HG23 0.08 -0.00 -0.23 -0.04 1.22 1.02 1jhsA1 ASP 169 H 0.01 0.79 -0.03 -0.55 8.40 8.62 1jhsA1 ASP 169 HA -0.03 0.05 0.84 -0.75 4.63 4.74 1jhsA1 ASP 169 HB2 0.03 0.17 -0.12 -0.04 2.71 2.74 1jhsA1 ASP 169 HB3 -0.26 0.01 -0.09 -0.04 2.70 2.32 1jhsA1 VAL 170 H -0.09 0.70 0.28 -0.55 8.24 8.59 1jhsA1 VAL 170 HA -0.03 0.20 0.87 -0.75 4.13 4.42 1jhsA1 VAL 170 HB -0.29 -0.05 0.21 -0.04 2.12 1.96 1jhsA1 VAL 170 HG13 -0.14 -0.01 -0.21 -0.04 0.97 0.57 1jhsA1 VAL 170 HG23 0.01 0.00 -0.04 -0.04 0.95 0.88 1jhsA1 VAL 171 H -0.05 0.66 0.37 -0.55 8.24 8.67 1jhsA1 VAL 171 HA -0.06 0.35 1.14 -0.75 4.13 4.80 1jhsA1 VAL 171 HB -0.07 -0.03 0.13 -0.04 2.12 2.11 1jhsA1 VAL 171 HG13 -0.06 0.00 -0.18 -0.04 0.97 0.70 1jhsA1 VAL 171 HG23 -0.37 0.01 -0.18 -0.04 0.95 0.36 1jhsA1 ILE 172 H 0.00 0.59 0.33 -0.55 8.25 8.62 1jhsA1 ILE 172 HA 0.03 0.29 1.14 -0.75 4.18 4.89 1jhsA1 ILE 172 HB 0.01 -0.09 0.14 -0.04 1.89 1.91 1jhsA1 ILE 172 HG12 0.04 -0.01 -0.11 -0.04 1.49 1.37 1jhsA1 ILE 172 HG13 -0.07 -0.01 -0.22 -0.04 1.21 0.86 1jhsA1 ILE 172 HG23 0.02 0.00 -0.15 -0.04 0.93 0.77 1jhsA1 ILE 172 HD13 -0.00 0.01 -0.16 -0.04 0.88 0.69 1jhsA1 SER 173 H 0.03 0.69 0.41 -0.55 8.46 9.04 1jhsA1 SER 173 HA 0.02 0.42 1.18 -0.75 4.49 5.35 1jhsA1 SER 173 HB2 -0.01 -0.02 -0.00 -0.04 3.95 3.88 1jhsA1 SER 173 HB3 -0.03 0.00 -0.03 -0.04 3.93 3.84 1jhsA1 ILE 174 H 0.04 0.56 0.34 -0.55 8.25 8.63 1jhsA1 ILE 174 HA 0.06 0.39 1.19 -0.75 4.18 5.07 1jhsA1 ILE 174 HB 0.05 -0.13 0.18 -0.04 1.89 1.95 1jhsA1 ILE 174 HG12 0.02 0.06 -0.09 -0.04 1.49 1.44 1jhsA1 ILE 174 HG13 0.02 -0.03 -0.38 -0.04 1.21 0.79 1jhsA1 ILE 174 HG23 0.06 0.01 -0.11 -0.04 0.93 0.85 1jhsA1 ILE 174 HD13 -0.03 -0.00 -0.11 -0.04 0.88 0.70 1jhsA1 ASN 175 H 0.06 0.52 0.33 -0.55 8.53 8.89 1jhsA1 ASN 175 HA 0.03 0.16 0.84 -0.75 4.76 5.04 1jhsA1 ASN 175 HB2 0.03 -0.04 0.19 -0.04 2.88 3.03 1jhsA1 ASN 175 HB3 0.02 0.02 0.03 -0.04 2.79 2.82 1jhsA1 ASN 175 HD21 0.02 0.01 -0.10 -0.04 7.03 6.92 1jhsA1 ASN 175 HD22 0.03 -0.02 -0.02 -0.04 7.74 7.69 1jhsA1 VAL 176 H 0.03 0.63 0.30 -0.55 8.24 8.65 1jhsA1 VAL 176 HA 0.05 0.17 0.90 -0.75 4.13 4.49 1jhsA1 VAL 176 HB 0.05 -0.09 0.21 -0.04 2.12 2.24 1jhsA1 VAL 176 HG13 0.05 -0.03 -0.15 -0.04 0.97 0.80 1jhsA1 VAL 176 HG23 0.06 0.04 -0.22 -0.04 0.95 0.80 1jhsA1 PRO 177 HA 0.02 0.13 0.62 -0.51 4.44 4.70 1jhsA1 PRO 177 HB2 0.01 -0.04 0.11 -0.04 2.28 2.32 1jhsA1 PRO 177 HB3 0.01 0.06 0.06 -0.04 2.02 2.11 1jhsA1 PRO 177 HG2 0.01 0.13 0.07 -0.04 2.03 2.20 1jhsA1 PRO 177 HG3 0.01 0.02 -0.02 -0.04 2.03 2.00 1jhsA1 PRO 177 HD2 0.02 -0.01 0.04 -0.04 3.68 3.69 1jhsA1 PRO 177 HD3 0.03 0.22 -0.19 -0.04 3.65 3.67 1jhsA1 LEU 178 H 0.02 0.63 0.41 -0.55 8.37 8.89 1jhsA1 LEU 178 HA 0.03 -0.01 0.45 -0.75 4.35 4.07 1jhsA1 LEU 178 HB2 0.03 0.04 0.07 -0.04 1.64 1.74 1jhsA1 LEU 178 HB3 0.03 -0.16 0.01 -0.04 1.64 1.47 1jhsA1 LEU 178 HG 0.03 0.09 -0.04 -0.04 1.64 1.68 1jhsA1 LEU 178 HD13 0.03 -0.00 -0.16 -0.04 0.93 0.76 1jhsA1 LEU 178 HD23 0.04 -0.03 -0.09 -0.04 0.89 0.76 1jhsA1 THR 179 H 0.02 -0.00 0.20 -0.55 8.28 7.96 1jhsA1 THR 179 HA 0.01 0.23 0.52 -0.75 4.39 4.40 1jhsA1 THR 179 HB 0.01 0.01 0.21 -0.04 4.32 4.51 1jhsA1 THR 179 HG23 0.02 0.05 0.09 -0.04 1.22 1.34 1jhsA1 LYS 180 H 0.01 0.21 0.19 -0.55 8.42 8.28 1jhsA1 LYS 180 HA 0.01 0.15 0.45 -0.75 4.32 4.18 1jhsA1 LYS 180 HB2 0.01 0.08 0.15 -0.04 1.87 2.07 1jhsA1 LYS 180 HB3 0.01 -0.05 0.16 -0.04 1.79 1.86 1jhsA1 LYS 180 HG2 0.01 -0.01 -0.21 -0.04 1.46 1.21 1jhsA1 LYS 180 HG3 0.01 0.06 0.03 -0.04 1.46 1.52 1jhsA1 LYS 180 HD2 0.01 0.02 0.02 -0.04 1.69 1.69 1jhsA1 LYS 180 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.61 1jhsA1 LYS 180 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 1jhsA1 LYS 180 HE3 0.01 0.04 -0.01 -0.04 2.99 2.98 1jhsA1 GLU 181 H 0.01 0.07 -0.10 -0.55 8.60 8.03 1jhsA1 GLU 181 HA 0.01 0.15 0.41 -0.75 4.29 4.11 1jhsA1 GLU 181 HB2 0.01 0.06 0.10 -0.04 2.09 2.22 1jhsA1 GLU 181 HB3 0.02 -0.08 0.09 -0.04 1.99 1.97 1jhsA1 GLU 181 HG2 0.02 0.00 -0.06 -0.04 2.34 2.26 1jhsA1 GLU 181 HG3 0.02 -0.01 -0.13 -0.04 2.34 2.17 1jhsA1 GLU 182 H 0.02 0.01 -0.19 -0.55 8.60 7.89 1jhsA1 GLU 182 HA 0.02 0.07 0.48 -0.75 4.29 4.12 1jhsA1 GLU 182 HB2 0.03 -0.02 0.15 -0.04 2.09 2.20 1jhsA1 GLU 182 HB3 0.03 0.05 0.07 -0.04 1.99 2.09 1jhsA1 GLU 182 HG2 0.03 -0.03 0.08 -0.04 2.34 2.38 1jhsA1 GLU 182 HG3 0.02 -0.03 0.08 -0.04 2.34 2.37 1jhsA1 ALA 183 H 0.02 0.50 -0.27 -0.55 8.40 8.10 1jhsA1 ALA 183 HA 0.03 0.03 0.45 -0.75 4.34 4.10 1jhsA1 ALA 183 HB3 0.02 0.04 0.08 -0.04 1.41 1.51 1jhsA1 SER 184 H 0.02 0.39 -0.22 -0.55 8.46 8.10 1jhsA1 SER 184 HA 0.02 0.06 0.41 -0.75 4.49 4.22 1jhsA1 SER 184 HB2 0.01 0.11 0.18 -0.04 3.95 4.22 1jhsA1 SER 184 HB3 0.01 -0.02 0.00 -0.04 3.93 3.89 1jhsA1 GLN 185 H 0.02 0.36 -0.15 -0.55 8.47 8.15 1jhsA1 GLN 185 HA 0.02 0.04 0.38 -0.75 4.36 4.04 1jhsA1 GLN 185 HB2 0.02 0.06 0.18 -0.04 2.15 2.37 1jhsA1 GLN 185 HB3 0.02 0.05 -0.12 -0.04 2.02 1.94 1jhsA1 GLN 185 HG2 0.02 0.01 -0.01 -0.04 2.40 2.37 1jhsA1 GLN 185 HG3 0.02 0.12 0.05 -0.04 2.39 2.54 1jhsA1 GLN 185 HE21 0.02 -0.09 -0.04 -0.04 6.97 6.82 1jhsA1 GLN 185 HE22 0.01 0.06 -0.07 -0.04 7.69 7.65 1jhsA1 ALA 186 H 0.03 0.47 -0.08 -0.55 8.40 8.27 1jhsA1 ALA 186 HA 0.03 0.14 0.39 -0.75 4.34 4.14 1jhsA1 ALA 186 HB3 0.03 -0.00 0.11 -0.04 1.41 1.51 1jhsA1 SER 187 H 0.02 0.56 -0.18 -0.55 8.46 8.32 1jhsA1 SER 187 HA 0.03 0.03 0.47 -0.75 4.49 4.27 1jhsA1 SER 187 HB2 0.02 -0.06 0.10 -0.04 3.95 3.98 1jhsA1 SER 187 HB3 0.02 0.02 0.12 -0.04 3.93 4.05 1jhsA1 ASN 188 H 0.02 0.36 -0.50 -0.55 8.53 7.86 1jhsA1 ASN 188 HA 0.01 0.07 0.66 -0.75 4.76 4.75 1jhsA1 ASN 188 HB2 0.01 0.00 0.08 -0.04 2.88 2.94 1jhsA1 ASN 188 HB3 0.01 0.02 0.17 -0.04 2.79 2.95 1jhsA1 ASN 188 HD21 0.01 -0.05 0.03 -0.04 7.03 6.98 1jhsA1 ASN 188 HD22 0.01 -0.02 0.02 -0.04 7.74 7.71 1jhsA1 LYS 189 H 0.02 0.37 -0.66 -0.55 8.42 7.59 1jhsA1 LYS 189 HA 0.02 0.08 0.27 -0.75 4.32 3.94 1jhsA1 LYS 189 HB2 0.01 0.16 -0.14 -0.04 1.87 1.87 1jhsA1 LYS 189 HB3 0.01 -0.09 0.20 -0.04 1.79 1.88 1jhsA1 LYS 189 HG2 0.02 0.03 -0.00 -0.04 1.46 1.47 1jhsA1 LYS 189 HG3 0.01 0.04 -0.20 -0.04 1.46 1.28 1jhsA1 LYS 189 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 1jhsA1 LYS 189 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 1jhsA1 LYS 189 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 1jhsA1 LYS 189 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 1jhsA1 GLU 190 H 0.02 0.68 -0.23 -0.55 8.60 8.52 1jhsA1 GLU 190 HA 0.02 0.12 0.78 -0.75 4.29 4.45 1jhsA1 GLU 190 HB2 0.01 0.10 -0.09 -0.04 2.09 2.07 1jhsA1 GLU 190 HB3 0.02 -0.11 -0.06 -0.04 1.99 1.80 1jhsA1 GLU 190 HG2 0.02 0.01 -0.24 -0.04 2.34 2.09 1jhsA1 GLU 190 HG3 0.01 0.02 -0.02 -0.04 2.34 2.32 1jhsA1 LEU 191 H 0.02 0.17 0.05 -0.55 8.37 8.07 1jhsA1 LEU 191 HA 0.03 0.14 0.57 -0.75 4.35 4.34 1jhsA1 LEU 191 HB2 0.02 0.07 0.03 -0.04 1.64 1.72 1jhsA1 LEU 191 HB3 0.05 -0.03 0.10 -0.04 1.64 1.72 1jhsA1 LEU 191 HG 0.06 0.03 -0.23 -0.04 1.64 1.45 1jhsA1 LEU 191 HD13 0.01 0.01 -0.08 -0.04 0.93 0.82 1jhsA1 LEU 191 HD23 0.01 0.01 -0.11 -0.04 0.89 0.76 1jhsA1 PRO 192 HA 0.03 0.07 0.40 -0.51 4.44 4.43 1jhsA1 PRO 192 HB2 0.05 -0.18 0.08 -0.04 2.28 2.18 1jhsA1 PRO 192 HB3 0.04 -0.02 0.15 -0.04 2.02 2.14 1jhsA1 PRO 192 HG2 0.04 0.03 0.11 -0.04 2.03 2.16 1jhsA1 PRO 192 HG3 0.03 0.12 0.17 -0.04 2.03 2.31 1jhsA1 PRO 192 HD2 0.04 0.01 0.19 -0.04 3.68 3.89 1jhsA1 PRO 192 HD3 0.03 0.52 0.35 -0.04 3.65 4.51 1jhsA1 ALA 193 H 0.03 0.17 0.19 -0.55 8.40 8.25 1jhsA1 ALA 193 HA 0.05 0.15 0.43 -0.75 4.34 4.21 1jhsA1 ALA 193 HB3 0.02 0.03 0.11 -0.04 1.41 1.53 1jhsA1 ARG 194 H 0.05 0.05 -0.16 -0.55 8.46 7.85 1jhsA1 ARG 194 HA 0.07 0.27 0.45 -0.75 4.34 4.37 1jhsA1 ARG 194 HB2 0.05 0.05 0.11 -0.04 1.90 2.06 1jhsA1 ARG 194 HB3 0.05 -0.07 0.02 -0.04 1.80 1.76 1jhsA1 ARG 194 HG2 0.06 -0.04 -0.13 -0.04 1.67 1.52 1jhsA1 ARG 194 HG3 0.06 0.16 0.12 -0.04 1.67 1.98 1jhsA1 ARG 194 HD2 0.06 -0.21 0.06 -0.04 3.22 3.08 1jhsA1 ARG 194 HD3 0.05 0.12 -0.02 -0.04 3.22 3.33 1jhsA1 CYS 195 H 0.07 0.15 -0.36 -0.55 8.50 7.81 1jhsA1 CYS 195 HA 0.07 0.04 0.44 -0.75 4.58 4.37 1jhsA1 CYS 195 HB2 0.06 0.23 0.02 -0.04 2.97 3.24 1jhsA1 CYS 195 HB3 0.04 -0.00 -0.06 -0.04 2.97 2.91 1jhsA1 HIS 196 H 0.16 0.40 -0.27 -0.55 8.41 8.16 1jhsA1 HIS 196 HA 0.07 0.02 0.39 -0.75 4.63 4.36 1jhsA1 HIS 196 HB2 0.03 0.03 0.05 -0.04 3.26 3.32 1jhsA1 HIS 196 HB3 0.04 0.20 0.14 -0.04 3.20 3.54 1jhsA1 HIS 196 HD2 0.02 0.00 -0.01 -0.04 6.97 6.94 1jhsA1 HIS 196 HE1 0.03 0.02 -0.05 -0.04 7.75 7.71 1jhsA1 ALA 197 H 0.15 0.37 -0.28 -0.55 8.40 8.09 1jhsA1 ALA 197 HA 0.14 0.07 0.40 -0.75 4.34 4.19 1jhsA1 ALA 197 HB3 0.08 0.06 0.08 -0.04 1.41 1.59 1jhsA1 VAL 198 H 0.08 0.60 -0.09 -0.55 8.24 8.28 1jhsA1 VAL 198 HA 0.02 0.00 0.36 -0.75 4.13 3.76 1jhsA1 VAL 198 HB 0.08 0.06 0.13 -0.04 2.12 2.35 1jhsA1 VAL 198 HG13 0.07 -0.01 -0.14 -0.04 0.97 0.85 1jhsA1 VAL 198 HG23 0.06 0.04 -0.02 -0.04 0.95 0.99 1jhsA1 TYR 199 H 0.13 0.58 -0.32 -0.55 8.29 8.12 1jhsA1 TYR 199 HA -0.04 -0.02 0.32 -0.75 4.56 4.06 1jhsA1 TYR 199 HB2 -0.06 0.05 0.03 -0.04 3.06 3.04 1jhsA1 TYR 199 HB3 -0.19 0.14 0.02 -0.04 2.98 2.91 1jhsA1 TYR 199 HD2 -0.10 0.04 -0.16 -0.04 7.15 6.89 1jhsA1 TYR 199 HE2 -0.09 -0.01 -0.26 -0.04 6.85 6.45 1jhsA1 GLN 200 H -0.02 0.48 -0.29 -0.55 8.47 8.10 1jhsA1 GLN 200 HA -0.16 0.01 0.42 -0.75 4.36 3.88 1jhsA1 GLN 200 HB2 -0.03 0.04 0.11 -0.04 2.15 2.24 1jhsA1 GLN 200 HB3 -0.00 0.14 0.15 -0.04 2.02 2.26 1jhsA1 GLN 200 HG2 -0.04 -0.04 -0.19 -0.04 2.40 2.09 1jhsA1 GLN 200 HG3 -0.04 -0.05 0.02 -0.04 2.39 2.28 1jhsA1 GLN 200 HE21 0.02 0.08 -0.02 -0.04 6.97 7.02 1jhsA1 GLN 200 HE22 -0.00 -0.05 -0.05 -0.04 7.69 7.55 1jhsA1 LEU 201 H -0.05 0.56 -0.15 -0.55 8.37 8.19 1jhsA1 LEU 201 HA -0.09 -0.00 0.32 -0.75 4.35 3.82 1jhsA1 LEU 201 HB2 -0.09 -0.01 0.04 -0.04 1.64 1.54 1jhsA1 LEU 201 HB3 -0.06 0.13 0.15 -0.04 1.64 1.81 1jhsA1 LEU 201 HG -0.12 0.02 -0.35 -0.04 1.64 1.15 1jhsA1 LEU 201 HD13 -0.18 -0.02 -0.10 -0.04 0.93 0.59 1jhsA1 LEU 201 HD23 -0.21 -0.02 -0.08 -0.04 0.89 0.54 1jhsA1 LEU 202 H -0.10 0.64 -0.19 -0.55 8.37 8.19 1jhsA1 LEU 202 HA -0.08 -0.01 0.27 -0.75 4.35 3.78 1jhsA1 LEU 202 HB2 -0.03 0.03 0.04 -0.04 1.64 1.64 1jhsA1 LEU 202 HB3 -0.22 0.11 0.08 -0.04 1.64 1.57 1jhsA1 LEU 202 HG -0.08 -0.03 -0.25 -0.04 1.64 1.23 1jhsA1 LEU 202 HD13 0.02 -0.00 -0.18 -0.04 0.93 0.72 1jhsA1 LEU 202 HD23 0.09 -0.02 -0.17 -0.04 0.89 0.75 1jhsA1 GLN 203 H -0.32 0.59 -0.21 -0.55 8.47 7.99 1jhsA1 GLN 203 HA -0.22 -0.03 0.43 -0.75 4.36 3.79 1jhsA1 GLN 203 HB2 -0.28 0.14 0.13 -0.04 2.15 2.10 1jhsA1 GLN 203 HB3 -0.21 -0.04 -0.00 -0.04 2.02 1.72 1jhsA1 GLN 203 HG2 -0.48 -0.10 -0.06 -0.04 2.40 1.73 1jhsA1 GLN 203 HG3 -1.00 0.19 0.01 -0.04 2.39 1.55 1jhsA1 GLN 203 HE21 -0.12 -0.00 -0.11 -0.04 6.97 6.70 1jhsA1 GLN 203 HE22 -0.29 -0.06 -0.11 -0.04 7.69 7.19 1jhsA1 GLU 204 H -0.13 0.61 -0.19 -0.55 8.60 8.35 1jhsA1 GLU 204 HA -0.07 0.01 0.41 -0.75 4.29 3.89 1jhsA1 GLU 204 HB2 -0.08 0.09 0.06 -0.04 2.09 2.12 1jhsA1 GLU 204 HB3 -0.06 -0.06 -0.06 -0.04 1.99 1.77 1jhsA1 GLU 204 HG2 -0.06 -0.05 -0.03 -0.04 2.34 2.16 1jhsA1 GLU 204 HG3 -0.08 0.30 -0.01 -0.04 2.34 2.51 1jhsA1 MET 205 H -0.09 0.63 -0.17 -0.55 8.47 8.30 1jhsA1 MET 205 HA -0.04 -0.09 0.42 -0.75 4.52 4.06 1jhsA1 MET 205 HB2 -0.05 0.15 0.10 -0.04 2.15 2.30 1jhsA1 MET 205 HB3 0.00 -0.08 -0.03 -0.04 2.03 1.88 1jhsA1 MET 205 HG2 -0.10 0.18 0.05 -0.04 2.63 2.72 1jhsA1 MET 205 HG3 -0.10 0.20 -0.05 -0.04 2.56 2.57 1jhsA1 MET 205 HE3 -0.05 -0.04 -0.09 -0.04 2.10 1.88 1jhsA1 VAL 206 H -0.07 0.42 -0.28 -0.55 8.24 7.75 1jhsA1 VAL 206 HA -0.03 0.02 0.41 -0.75 4.13 3.78 1jhsA1 VAL 206 HB -0.10 0.12 0.14 -0.04 2.12 2.24 1jhsA1 VAL 206 HG13 -0.08 -0.03 -0.18 -0.04 0.97 0.65 1jhsA1 VAL 206 HG23 -0.09 0.02 -0.05 -0.04 0.95 0.80 1jhsA1 ARG 207 H -0.06 0.58 -0.05 -0.55 8.46 8.38 1jhsA1 ARG 207 HA -0.04 0.03 0.43 -0.75 4.34 4.00 1jhsA1 ARG 207 HB2 -0.05 0.05 0.12 -0.04 1.90 1.98 1jhsA1 ARG 207 HB3 -0.03 -0.04 -0.00 -0.04 1.80 1.69 1jhsA1 ARG 207 HG2 -0.04 -0.04 0.01 -0.04 1.67 1.56 1jhsA1 ARG 207 HG3 -0.07 0.09 0.03 -0.04 1.67 1.68 1jhsA1 ARG 207 HD2 -0.05 -0.01 -0.05 -0.04 3.22 3.06 1jhsA1 ARG 207 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.13 1jhsA1 LYS 208 H -0.05 0.44 -0.36 -0.55 8.42 7.89 1jhsA1 LYS 208 HA -0.10 0.09 0.54 -0.75 4.32 4.10 1jhsA1 LYS 208 HB2 -0.04 0.06 0.02 -0.04 1.87 1.87 1jhsA1 LYS 208 HB3 -0.03 -0.11 -0.08 -0.04 1.79 1.53 1jhsA1 LYS 208 HG2 -0.02 -0.01 -0.11 -0.04 1.46 1.27 1jhsA1 LYS 208 HG3 -0.03 -0.08 -0.14 -0.04 1.46 1.17 1jhsA1 LYS 208 HD2 0.02 -0.04 -0.10 -0.04 1.69 1.52 1jhsA1 LYS 208 HD3 0.04 0.05 -0.08 -0.04 1.68 1.64 1jhsA1 LYS 208 HE2 0.00 -0.00 -0.09 -0.04 2.99 2.86 1jhsA1 LYS 208 HE3 -0.01 -0.01 -0.12 -0.04 2.99 2.81 1jhsA1 PHE 209 H 0.01 0.24 -0.46 -0.55 8.34 7.58 1jhsA1 PHE 209 HA -0.10 0.13 0.57 -0.75 4.62 4.47 1jhsA1 PHE 209 HB2 -0.07 0.15 0.20 -0.04 3.15 3.38 1jhsA1 PHE 209 HB3 -0.10 0.06 0.14 -0.04 3.06 3.12 1jhsA1 PHE 209 HD2 0.00 0.00 -0.17 -0.04 7.28 7.07 1jhsA1 PHE 209 HE2 0.10 -0.06 -0.16 -0.04 7.38 7.22 1jhsA1 PHE 209 HZ 0.13 -0.04 -0.14 -0.04 7.32 7.24 1jhsA1 HIS 210 H -0.51 0.51 0.38 -0.55 8.41 8.25 1jhsA1 HIS 210 HA -0.05 0.12 0.86 -0.75 4.63 4.80 1jhsA1 HIS 210 HB2 -0.10 -0.04 0.03 -0.04 3.26 3.11 1jhsA1 HIS 210 HB3 -0.05 -0.01 -0.12 -0.04 3.20 2.97 1jhsA1 HIS 210 HD2 -0.03 -0.02 -0.12 -0.04 6.97 6.76 1jhsA1 HIS 210 HE1 0.03 -0.07 -0.03 -0.04 7.75 7.64 1jhsA1 VAL 211 H 0.11 0.18 0.11 -0.55 8.24 8.09 1jhsA1 VAL 211 HA -0.02 0.14 0.81 -0.75 4.13 4.30 1jhsA1 VAL 211 HB 0.17 -0.01 0.11 -0.04 2.12 2.35 1jhsA1 VAL 211 HG13 0.15 -0.01 -0.22 -0.04 0.97 0.85 1jhsA1 VAL 211 HG23 0.28 0.00 -0.05 -0.04 0.95 1.14 1jhsA1 VAL 212 H -0.02 0.73 0.34 -0.55 8.24 8.74 1jhsA1 VAL 212 HA -0.00 0.11 0.68 -0.75 4.13 4.16 1jhsA1 VAL 212 HB -0.02 0.10 0.02 -0.04 2.12 2.18 1jhsA1 VAL 212 HG13 -0.02 -0.02 -0.11 -0.04 0.97 0.78 1jhsA1 VAL 212 HG23 -0.02 -0.00 -0.16 -0.04 0.95 0.73 1jhsA1 ASP 213 H -0.04 0.44 0.23 -0.55 8.40 8.49 1jhsA1 ASP 213 HA -0.02 0.15 0.91 -0.75 4.63 4.92 1jhsA1 ASP 213 HB2 -0.03 0.12 -0.07 -0.04 2.71 2.69 1jhsA1 ASP 213 HB3 -0.06 -0.01 0.19 -0.04 2.70 2.78 1jhsA1 THR 214 H -0.00 0.27 0.05 -0.55 8.28 8.04 1jhsA1 THR 214 HA -0.11 0.12 0.37 -0.75 4.39 4.01 1jhsA1 THR 214 HB -0.05 0.03 0.05 -0.04 4.32 4.31 1jhsA1 THR 214 HG23 0.16 0.03 -0.03 -0.04 1.22 1.34 1jhsA1 SER 215 H -0.07 0.10 -0.38 -0.55 8.46 7.57 1jhsA1 SER 215 HA -0.05 0.07 0.34 -0.75 4.49 4.10 1jhsA1 SER 215 HB2 -0.05 0.04 0.07 -0.04 3.95 3.98 1jhsA1 SER 215 HB3 -0.03 0.00 0.05 -0.04 3.93 3.92 1jhsA1 LEU 216 H -0.29 0.35 -0.50 -0.55 8.37 7.39 1jhsA1 LEU 216 HA -0.28 0.06 0.40 -0.75 4.35 3.77 1jhsA1 LEU 216 HB2 -0.38 -0.00 0.13 -0.04 1.64 1.34 1jhsA1 LEU 216 HB3 -0.96 0.03 0.04 -0.04 1.64 0.71 1jhsA1 LEU 216 HG -0.95 0.03 -0.16 -0.04 1.64 0.52 1jhsA1 LEU 216 HD13 -0.28 0.01 0.07 -0.04 0.93 0.69 1jhsA1 LEU 216 HD23 -0.72 -0.02 -0.08 -0.04 0.89 0.03 1jhsA1 PHE 217 H -0.35 0.52 -0.32 -0.55 8.34 7.64 1jhsA1 PHE 217 HA -0.10 0.21 0.79 -0.75 4.62 4.76 1jhsA1 PHE 217 HB2 -0.57 0.03 0.07 -0.04 3.15 2.64 1jhsA1 PHE 217 HB3 -0.07 0.06 0.18 -0.04 3.06 3.19 1jhsA1 PHE 217 HD2 -0.60 0.06 -0.02 -0.04 7.28 6.68 1jhsA1 PHE 217 HE2 -0.17 -0.02 -0.09 -0.04 7.38 7.06 1jhsA1 PHE 217 HZ -0.03 -0.02 -0.10 -0.04 7.32 7.13 1jhsA1 ALA 218 H -0.07 0.41 -0.52 -0.55 8.40 7.68 1jhsA1 ALA 218 HA 0.02 -0.03 0.13 -0.75 4.34 3.71 1jhsA1 ALA 218 HB3 0.00 0.03 -0.03 -0.04 1.41 1.37