============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 12 0.900 -17.657 66.210 9.131 -99.200 -91.000 PHE 14 1.000 -6.665 63.773 7.049 -99.200 -91.000 HIS 15 0.900 -8.897 68.715 8.251 -99.200 -91.000 HIS 22 0.900 -1.929 59.689 10.404 -99.200 -91.000 TYR 36 0.840 0.168 66.947 -0.544 -99.200 -91.000 HIS 42 0.900 7.168 50.507 -0.414 -99.200 -91.000 TYR 49 0.840 6.046 58.624 11.619 -99.200 -91.000 TYR 51 0.840 6.904 55.632 8.023 -99.200 -91.000 TRP 62 1.040 0.380 53.039 2.802 -99.200 -91.000 TRP6 62 1.020 -0.903 51.516 4.069 -99.200 -91.000 PHE 68 1.000 -13.635 49.950 1.515 -99.200 -91.000 TYR 70 0.840 -3.461 50.983 7.950 -99.200 -91.000 HIS 73 0.900 -11.291 44.909 11.243 -99.200 -91.000 TYR 85 0.840 -9.684 55.009 13.297 -99.200 -91.000 TYR 100 0.840 -9.265 65.710 2.349 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hroA1 SER 2 HA -0.01 -0.21 0.15 -0.75 4.49 3.66 1hroA1 ALA 3 H -0.05 -0.06 -0.05 -0.55 8.40 7.69 1hroA1 ALA 3 HA -0.24 0.11 0.44 -0.75 4.34 3.89 1hroA1 ALA 3 HB3 -0.24 0.01 -0.05 -0.04 1.41 1.08 1hroA1 PRO 4 HA -0.14 0.11 0.41 -0.51 4.44 4.31 1hroA1 PRO 4 HB2 -0.12 0.01 -0.06 -0.04 2.28 2.08 1hroA1 PRO 4 HB3 -0.13 0.02 0.10 -0.04 2.02 1.96 1hroA1 PRO 4 HG2 -0.82 0.03 0.06 -0.04 2.03 1.25 1hroA1 PRO 4 HG3 -0.51 0.04 0.07 -0.04 2.03 1.59 1hroA1 PRO 4 HD2 -1.27 0.05 0.16 -0.04 3.68 2.58 1hroA1 PRO 4 HD3 -0.80 0.14 0.17 -0.04 3.65 3.13 1hroA1 PRO 5 HA -0.02 0.06 0.48 -0.51 4.44 4.45 1hroA1 PRO 5 HB2 -0.01 -0.01 0.03 -0.04 2.28 2.25 1hroA1 PRO 5 HB3 -0.01 0.04 0.09 -0.04 2.02 2.09 1hroA1 PRO 5 HG2 -0.02 -0.01 0.10 -0.04 2.03 2.06 1hroA1 PRO 5 HG3 -0.02 0.06 0.08 -0.04 2.03 2.11 1hroA1 PRO 5 HD2 -0.05 0.05 0.21 -0.04 3.68 3.85 1hroA1 PRO 5 HD3 -0.06 0.21 0.19 -0.04 3.65 3.95 1hroA1 GLY 6 H 0.01 0.16 0.17 -0.55 8.43 8.22 1hroA1 GLY 6 HA2 0.03 0.15 0.77 -0.51 4.01 4.46 1hroA1 GLY 6 HA3 0.04 0.19 -0.06 -0.51 4.01 3.67 1hroA1 ASP 7 H 0.05 0.15 0.09 -0.55 8.40 8.14 1hroA1 ASP 7 HA 0.04 0.27 0.83 -0.75 4.63 5.01 1hroA1 ASP 7 HB2 0.03 0.13 0.03 -0.04 2.71 2.86 1hroA1 ASP 7 HB3 0.04 -0.04 0.22 -0.04 2.70 2.88 1hroA1 PRO 8 HA 0.15 0.10 0.31 -0.51 4.44 4.49 1hroA1 PRO 8 HB2 0.13 0.05 -0.12 -0.04 2.28 2.31 1hroA1 PRO 8 HB3 0.13 0.20 -0.14 -0.04 2.02 2.16 1hroA1 PRO 8 HG2 0.05 0.03 0.04 -0.04 2.03 2.12 1hroA1 PRO 8 HG3 0.04 0.16 0.01 -0.04 2.03 2.20 1hroA1 PRO 8 HD2 0.04 0.08 0.25 -0.04 3.68 4.01 1hroA1 PRO 8 HD3 0.04 0.34 0.07 -0.04 3.65 4.06 1hroA1 VAL 9 H 0.04 0.13 -0.22 -0.55 8.24 7.64 1hroA1 VAL 9 HA -0.00 0.16 0.53 -0.75 4.13 4.07 1hroA1 VAL 9 HB 0.02 -0.06 0.08 -0.04 2.12 2.12 1hroA1 VAL 9 HG13 -0.00 0.02 -0.14 -0.04 0.97 0.81 1hroA1 VAL 9 HG23 0.02 0.03 0.02 -0.04 0.95 0.97 1hroA1 GLU 10 H 0.04 0.11 -0.09 -0.55 8.60 8.11 1hroA1 GLU 10 HA 0.10 0.12 0.56 -0.75 4.29 4.33 1hroA1 GLU 10 HB2 0.06 0.02 0.08 -0.04 2.09 2.21 1hroA1 GLU 10 HB3 0.05 0.06 0.12 -0.04 1.99 2.18 1hroA1 GLU 10 HG2 0.06 0.02 -0.02 -0.04 2.34 2.36 1hroA1 GLU 10 HG3 0.05 -0.02 -0.15 -0.04 2.34 2.18 1hroA1 GLY 11 H 0.05 0.46 -0.14 -0.55 8.43 8.25 1hroA1 GLY 11 HA2 0.06 -0.05 0.08 -0.51 4.01 3.59 1hroA1 GLY 11 HA3 0.12 0.30 0.17 -0.51 4.01 4.08 1hroA1 LYS 12 H -0.17 0.42 -0.39 -0.55 8.42 7.73 1hroA1 LYS 12 HA -1.10 0.02 0.45 -0.75 4.32 2.94 1hroA1 LYS 12 HB2 -0.74 0.09 0.17 -0.04 1.87 1.35 1hroA1 LYS 12 HB3 -0.22 0.13 0.12 -0.04 1.79 1.78 1hroA1 LYS 12 HG2 -0.19 -0.01 -0.16 -0.04 1.46 1.06 1hroA1 LYS 12 HG3 -0.48 -0.05 0.06 -0.04 1.46 0.95 1hroA1 LYS 12 HD2 -0.09 0.02 0.02 -0.04 1.69 1.59 1hroA1 LYS 12 HD3 -0.12 -0.01 -0.00 -0.04 1.68 1.51 1hroA1 LYS 12 HE2 -0.23 -0.01 -0.02 -0.04 2.99 2.68 1hroA1 LYS 12 HE3 0.04 -0.00 -0.01 -0.04 2.99 2.97 1hroA1 HIS 13 H 0.04 0.29 -0.36 -0.55 8.41 7.83 1hroA1 HIS 13 HA -0.00 0.07 0.43 -0.75 4.63 4.38 1hroA1 HIS 13 HB2 -0.03 -0.01 0.10 -0.04 3.26 3.29 1hroA1 HIS 13 HB3 -0.02 0.07 0.22 -0.04 3.20 3.43 1hroA1 HIS 13 HD2 0.01 0.02 0.00 -0.04 6.97 6.96 1hroA1 HIS 13 HE1 0.00 -0.02 -0.05 -0.04 7.75 7.64 1hroA1 LEU 14 H -0.05 0.54 -0.10 -0.55 8.37 8.21 1hroA1 LEU 14 HA -0.27 0.06 0.42 -0.75 4.35 3.81 1hroA1 LEU 14 HB2 -0.02 0.05 0.10 -0.04 1.64 1.73 1hroA1 LEU 14 HB3 -0.08 -0.03 0.00 -0.04 1.64 1.49 1hroA1 LEU 14 HG -0.12 0.08 -0.02 -0.04 1.64 1.54 1hroA1 LEU 14 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 1hroA1 LEU 14 HD23 -0.15 0.00 -0.03 -0.04 0.89 0.67 1hroA1 PHE 15 H 0.10 0.81 -0.06 -0.55 8.34 8.63 1hroA1 PHE 15 HA -0.09 -0.07 0.43 -0.75 4.62 4.14 1hroA1 PHE 15 HB2 0.06 0.13 0.14 -0.04 3.15 3.45 1hroA1 PHE 15 HB3 -0.10 0.12 0.10 -0.04 3.06 3.14 1hroA1 PHE 15 HD2 -0.33 0.05 -0.20 -0.04 7.28 6.76 1hroA1 PHE 15 HE2 -0.14 0.01 -0.21 -0.04 7.38 7.00 1hroA1 PHE 15 HZ -0.05 0.08 -0.41 -0.04 7.32 6.90 1hroA1 HIS 16 H 0.22 0.57 -0.34 -0.55 8.41 8.32 1hroA1 HIS 16 HA 0.10 0.02 0.53 -0.75 4.63 4.53 1hroA1 HIS 16 HB2 0.07 0.20 0.13 -0.04 3.26 3.62 1hroA1 HIS 16 HB3 0.07 -0.03 0.15 -0.04 3.20 3.36 1hroA1 HIS 16 HD2 -0.07 0.14 0.07 -0.04 6.97 7.07 1hroA1 HIS 16 HE1 0.12 -0.04 -0.01 -0.04 7.75 7.78 1hroA1 THR 17 H -0.06 0.22 -0.56 -0.55 8.28 7.33 1hroA1 THR 17 HA 0.01 0.21 0.98 -0.75 4.39 4.84 1hroA1 THR 17 HB -0.03 -0.06 0.14 -0.04 4.32 4.32 1hroA1 THR 17 HG23 0.11 0.03 -0.12 -0.04 1.22 1.20 1hroA1 ILE 18 H -0.17 0.12 -0.02 -0.55 8.25 7.63 1hroA1 ILE 18 HA -0.11 0.19 0.92 -0.75 4.18 4.42 1hroA1 ILE 18 HB -0.24 -0.06 0.20 -0.04 1.89 1.75 1hroA1 ILE 18 HG12 -0.06 0.07 -0.15 -0.04 1.49 1.30 1hroA1 ILE 18 HG13 -0.13 -0.03 -0.21 -0.04 1.21 0.80 1hroA1 ILE 18 HG23 -0.27 -0.01 -0.11 -0.04 0.93 0.51 1hroA1 ILE 18 HD13 -0.07 -0.02 -0.04 -0.04 0.88 0.71 1hroA1 CYS 19 H -0.42 0.24 0.28 -0.55 8.50 8.06 1hroA1 CYS 19 HA -0.37 0.06 0.47 -0.75 4.58 3.98 1hroA1 CYS 19 HB2 -1.78 0.09 0.14 -0.04 2.97 1.38 1hroA1 CYS 19 HB3 -0.84 -0.02 0.02 -0.04 2.97 2.09 1hroA1 ILE 20 H -0.43 0.52 0.00 -0.55 8.25 7.79 1hroA1 ILE 20 HA -0.16 0.34 0.40 -0.75 4.18 4.01 1hroA1 ILE 20 HB -0.21 0.02 0.07 -0.04 1.89 1.72 1hroA1 ILE 20 HG12 0.14 -0.02 0.01 -0.04 1.49 1.57 1hroA1 ILE 20 HG13 0.03 0.02 0.03 -0.04 1.21 1.25 1hroA1 ILE 20 HG23 -0.03 0.01 -0.32 -0.04 0.93 0.55 1hroA1 ILE 20 HD13 0.09 0.11 0.12 -0.04 0.88 1.16 1hroA1 THR 21 H -0.16 0.25 -0.70 -0.55 8.28 7.12 1hroA1 THR 21 HA -0.05 0.06 0.35 -0.75 4.39 3.99 1hroA1 THR 21 HB -0.10 0.13 0.05 -0.04 4.32 4.36 1hroA1 THR 21 HG23 -0.04 -0.02 -0.04 -0.04 1.22 1.07 1hroA1 CYS 22 H -0.17 0.35 -0.16 -0.55 8.50 7.98 1hroA1 CYS 22 HA -0.14 0.16 0.98 -0.75 4.58 4.83 1hroA1 CYS 22 HB2 -0.34 0.04 0.04 -0.04 2.97 2.67 1hroA1 CYS 22 HB3 -0.38 -0.09 0.01 -0.04 2.97 2.47 1hroA1 HIS 23 H -0.13 0.56 0.25 -0.55 8.41 8.54 1hroA1 HIS 23 HA -0.04 0.20 0.90 -0.75 4.63 4.94 1hroA1 HIS 23 HB2 -0.21 -0.05 -0.14 -0.04 3.26 2.82 1hroA1 HIS 23 HB3 0.02 0.02 0.07 -0.04 3.20 3.27 1hroA1 HIS 23 HD2 -0.26 0.01 0.03 -0.04 6.97 6.70 1hroA1 HIS 23 HE1 -0.15 -0.04 -0.03 -0.04 7.75 7.49 1hroA1 THR 24 H 0.19 0.25 0.15 -0.55 8.28 8.32 1hroA1 THR 24 HA 0.21 0.22 0.79 -0.75 4.39 4.85 1hroA1 THR 24 HB 0.10 -0.09 0.13 -0.04 4.32 4.42 1hroA1 THR 24 HG23 0.06 0.03 -0.25 -0.04 1.22 1.02 1hroA1 ASP 25 H 0.13 0.22 0.12 -0.55 8.40 8.31 1hroA1 ASP 25 HA -0.04 0.12 0.70 -0.75 4.63 4.66 1hroA1 ASP 25 HB2 -0.19 0.04 0.12 -0.04 2.71 2.65 1hroA1 ASP 25 HB3 -0.85 0.02 -0.06 -0.04 2.70 1.77 1hroA1 ILE 26 H 0.08 0.06 -0.16 -0.55 8.25 7.68 1hroA1 ILE 26 HA -0.05 0.19 0.85 -0.75 4.18 4.42 1hroA1 ILE 26 HB 0.02 0.01 0.05 -0.04 1.89 1.93 1hroA1 ILE 26 HG12 0.02 0.08 -0.06 -0.04 1.49 1.49 1hroA1 ILE 26 HG13 0.07 -0.22 -0.12 -0.04 1.21 0.90 1hroA1 ILE 26 HG23 -0.06 0.05 -0.04 -0.04 0.93 0.84 1hroA1 ILE 26 HD13 0.05 0.02 -0.01 -0.04 0.88 0.90 1hroA1 LYS 27 H -0.40 0.17 0.13 -0.55 8.42 7.76 1hroA1 LYS 27 HA -0.05 0.04 0.40 -0.75 4.32 3.96 1hroA1 LYS 27 HB2 -1.10 0.03 0.10 -0.04 1.87 0.86 1hroA1 LYS 27 HB3 -0.33 -0.01 0.14 -0.04 1.79 1.54 1hroA1 LYS 27 HG2 -0.07 0.03 -0.23 -0.04 1.46 1.15 1hroA1 LYS 27 HG3 -0.03 0.04 -0.04 -0.04 1.46 1.40 1hroA1 LYS 27 HD2 -0.21 -0.02 -0.01 -0.04 1.69 1.40 1hroA1 LYS 27 HD3 -0.06 0.00 -0.05 -0.04 1.68 1.53 1hroA1 LYS 27 HE2 0.05 0.02 -0.03 -0.04 2.99 2.99 1hroA1 LYS 27 HE3 0.12 0.01 -0.04 -0.04 2.99 3.04 1hroA1 GLY 28 H 0.04 0.18 0.15 -0.55 8.43 8.25 1hroA1 GLY 28 HA2 0.04 0.03 0.34 -0.51 4.01 3.92 1hroA1 GLY 28 HA3 0.01 0.08 0.39 -0.51 4.01 3.98 1hroA1 ALA 29 H 0.02 0.25 -0.71 -0.55 8.40 7.41 1hroA1 ALA 29 HA 0.03 0.13 0.73 -0.75 4.34 4.48 1hroA1 ALA 29 HB3 0.02 -0.01 -0.03 -0.04 1.41 1.35 1hroA1 ASN 30 H 0.05 0.25 0.21 -0.55 8.53 8.49 1hroA1 ASN 30 HA 0.06 0.07 0.76 -0.75 4.76 4.89 1hroA1 ASN 30 HB2 0.10 0.03 0.06 -0.04 2.88 3.03 1hroA1 ASN 30 HB3 0.23 0.08 -0.08 -0.04 2.79 2.98 1hroA1 ASN 30 HD21 0.12 0.11 -0.09 -0.04 7.03 7.12 1hroA1 ASN 30 HD22 0.11 0.02 -0.08 -0.04 7.74 7.74 1hroA1 LYS 31 H 0.04 0.62 0.08 -0.55 8.42 8.60 1hroA1 LYS 31 HA 0.03 0.14 0.74 -0.75 4.32 4.47 1hroA1 LYS 31 HB2 -0.03 0.14 0.06 -0.04 1.87 2.01 1hroA1 LYS 31 HB3 -0.01 -0.02 0.12 -0.04 1.79 1.84 1hroA1 LYS 31 HG2 0.02 0.04 -0.16 -0.04 1.46 1.32 1hroA1 LYS 31 HG3 0.03 -0.07 -0.50 -0.04 1.46 0.88 1hroA1 LYS 31 HD2 0.01 -0.01 -0.11 -0.04 1.69 1.53 1hroA1 LYS 31 HD3 0.03 -0.07 -0.21 -0.04 1.68 1.38 1hroA1 LYS 31 HE2 -0.00 -0.11 -0.60 -0.04 2.99 2.23 1hroA1 LYS 31 HE3 -0.03 -0.02 -0.27 -0.04 2.99 2.63 1hroA1 VAL 32 H -0.04 0.21 0.22 -0.55 8.24 8.07 1hroA1 VAL 32 HA 0.02 0.04 0.48 -0.75 4.13 3.92 1hroA1 VAL 32 HB -0.10 0.04 0.29 -0.04 2.12 2.31 1hroA1 VAL 32 HG13 -0.05 -0.02 -0.04 -0.04 0.97 0.82 1hroA1 VAL 32 HG23 -0.03 -0.00 0.10 -0.04 0.95 0.98 1hroA1 GLY 33 H -0.17 0.50 0.13 -0.55 8.43 8.34 1hroA1 GLY 33 HA2 -0.20 0.13 0.71 -0.51 4.01 4.14 1hroA1 GLY 33 HA3 -0.58 -0.02 0.19 -0.51 4.01 3.09 1hroA1 PRO 34 HA -0.24 0.07 0.45 -0.51 4.44 4.21 1hroA1 PRO 34 HB2 -0.15 0.15 -0.05 -0.04 2.28 2.19 1hroA1 PRO 34 HB3 -0.73 0.01 0.02 -0.04 2.02 1.28 1hroA1 PRO 34 HG2 -0.18 0.05 -0.03 -0.04 2.03 1.83 1hroA1 PRO 34 HG3 -0.73 -0.03 0.00 -0.04 2.03 1.23 1hroA1 PRO 34 HD2 -0.11 0.06 0.12 -0.04 3.68 3.72 1hroA1 PRO 34 HD3 -1.12 0.14 0.11 -0.04 3.65 2.73 1hroA1 SER 35 H 0.02 0.08 0.01 -0.55 8.46 8.01 1hroA1 SER 35 HA 0.09 0.02 0.49 -0.75 4.49 4.33 1hroA1 SER 35 HB2 0.06 0.19 -0.03 -0.04 3.95 4.13 1hroA1 SER 35 HB3 0.07 -0.07 0.05 -0.04 3.93 3.94 1hroA1 LEU 36 H 0.11 0.59 0.33 -0.55 8.37 8.85 1hroA1 LEU 36 HA -0.08 0.16 0.58 -0.75 4.35 4.26 1hroA1 LEU 36 HB2 0.19 0.03 0.06 -0.04 1.64 1.87 1hroA1 LEU 36 HB3 -0.04 -0.07 0.12 -0.04 1.64 1.60 1hroA1 LEU 36 HG -0.26 0.07 -0.02 -0.04 1.64 1.39 1hroA1 LEU 36 HD13 -0.42 -0.03 -0.05 -0.04 0.93 0.40 1hroA1 LEU 36 HD23 -0.36 0.02 -0.16 -0.04 0.89 0.34 1hroA1 TYR 37 H 0.12 0.04 -0.38 -0.55 8.29 7.52 1hroA1 TYR 37 HA -0.12 0.07 0.48 -0.75 4.56 4.23 1hroA1 TYR 37 HB2 -0.05 0.01 -0.62 -0.04 3.06 2.36 1hroA1 TYR 37 HB3 -0.02 -0.08 -0.31 -0.04 2.98 2.53 1hroA1 TYR 37 HD2 -0.05 0.12 -0.13 -0.04 7.15 7.05 1hroA1 TYR 37 HE2 -0.04 0.00 -0.05 -0.04 6.85 6.73 1hroA1 GLY 38 H -0.70 0.48 0.37 -0.55 8.43 8.03 1hroA1 GLY 38 HA2 -0.30 0.15 0.44 -0.51 4.01 3.79 1hroA1 GLY 38 HA3 -0.12 -0.05 0.34 -0.51 4.01 3.67 1hroA1 VAL 39 H -0.15 0.38 -0.26 -0.55 8.24 7.67 1hroA1 VAL 39 HA 0.00 0.13 0.43 -0.75 4.13 3.94 1hroA1 VAL 39 HB -0.11 0.04 -0.03 -0.04 2.12 1.97 1hroA1 VAL 39 HG13 -0.15 0.02 -0.02 -0.04 0.97 0.78 1hroA1 VAL 39 HG23 -0.26 -0.03 -0.05 -0.04 0.95 0.57 1hroA1 VAL 40 H -0.08 0.12 -0.18 -0.55 8.24 7.55 1hroA1 VAL 40 HA 0.05 0.15 0.51 -0.75 4.13 4.09 1hroA1 VAL 40 HB -0.06 0.04 0.05 -0.04 2.12 2.11 1hroA1 VAL 40 HG13 0.01 -0.01 -0.04 -0.04 0.97 0.88 1hroA1 VAL 40 HG23 -0.06 0.00 -0.17 -0.04 0.95 0.67 1hroA1 GLY 41 H 0.11 0.67 0.21 -0.55 8.43 8.88 1hroA1 GLY 41 HA2 0.04 -0.10 0.17 -0.51 4.01 3.61 1hroA1 GLY 41 HA3 0.03 0.14 0.61 -0.51 4.01 4.27 1hroA1 ARG 42 H 0.11 0.45 -0.58 -0.55 8.46 7.88 1hroA1 ARG 42 HA 0.09 0.02 0.46 -0.75 4.34 4.15 1hroA1 ARG 42 HB2 0.09 0.24 0.05 -0.04 1.90 2.24 1hroA1 ARG 42 HB3 0.22 -0.00 0.04 -0.04 1.80 2.02 1hroA1 ARG 42 HG2 0.17 0.18 -0.08 -0.04 1.67 1.91 1hroA1 ARG 42 HG3 0.11 -0.08 0.04 -0.04 1.67 1.70 1hroA1 ARG 42 HD2 0.10 -0.07 -0.08 -0.04 3.22 3.14 1hroA1 ARG 42 HD3 0.08 0.26 -0.12 -0.04 3.22 3.40 1hroA1 HIS 43 H 0.15 0.11 0.19 -0.55 8.41 8.32 1hroA1 HIS 43 HA -0.13 0.05 0.71 -0.75 4.63 4.50 1hroA1 HIS 43 HB2 -0.04 -0.05 0.14 -0.04 3.26 3.27 1hroA1 HIS 43 HB3 -0.04 0.01 0.01 -0.04 3.20 3.13 1hroA1 HIS 43 HD2 -0.07 -0.06 -0.04 -0.04 6.97 6.75 1hroA1 HIS 43 HE1 -0.11 -0.02 -0.01 -0.04 7.75 7.57 1hroA1 SER 44 H -0.61 0.76 0.31 -0.55 8.46 8.38 1hroA1 SER 44 HA 0.29 -0.02 0.34 -0.75 4.49 4.34 1hroA1 SER 44 HB2 -0.00 -0.03 0.06 -0.04 3.95 3.93 1hroA1 SER 44 HB3 -0.40 -0.06 0.04 -0.04 3.93 3.47 1hroA1 GLY 45 H -0.26 0.04 0.10 -0.55 8.43 7.77 1hroA1 GLY 45 HA2 -2.81 -0.06 0.25 -0.51 4.01 0.88 1hroA1 GLY 45 HA3 -0.58 0.08 0.29 -0.51 4.01 3.29 1hroA1 ILE 46 H -0.03 0.11 -0.15 -0.55 8.25 7.63 1hroA1 ILE 46 HA 0.02 0.36 1.26 -0.75 4.18 5.07 1hroA1 ILE 46 HB 0.03 -0.06 0.09 -0.04 1.89 1.91 1hroA1 ILE 46 HG12 0.10 0.38 -0.01 -0.04 1.49 1.92 1hroA1 ILE 46 HG13 0.11 -0.03 -0.20 -0.04 1.21 1.04 1hroA1 ILE 46 HG23 -0.02 0.08 -0.29 -0.04 0.93 0.66 1hroA1 ILE 46 HD13 0.06 -0.03 0.00 -0.04 0.88 0.87 1hroA1 GLU 47 H 0.41 -0.04 -0.04 -0.55 8.60 8.39 1hroA1 GLU 47 HA 0.17 0.14 0.44 -0.75 4.29 4.28 1hroA1 GLU 47 HB2 0.22 0.01 0.08 -0.04 2.09 2.36 1hroA1 GLU 47 HB3 0.20 -0.09 0.06 -0.04 1.99 2.11 1hroA1 GLU 47 HG2 0.09 -0.16 -0.01 -0.04 2.34 2.22 1hroA1 GLU 47 HG3 0.12 0.14 -0.03 -0.04 2.34 2.53 1hroA1 PRO 48 HA 0.12 0.02 0.42 -0.51 4.44 4.50 1hroA1 PRO 48 HB2 0.07 0.01 0.02 -0.04 2.28 2.34 1hroA1 PRO 48 HB3 0.06 0.01 0.12 -0.04 2.02 2.18 1hroA1 PRO 48 HG2 0.07 -0.02 0.12 -0.04 2.03 2.16 1hroA1 PRO 48 HG3 0.06 0.03 0.12 -0.04 2.03 2.20 1hroA1 PRO 48 HD2 0.11 -0.01 0.26 -0.04 3.68 4.00 1hroA1 PRO 48 HD3 0.10 0.39 0.32 -0.04 3.65 4.42 1hroA1 GLY 49 H 0.09 0.13 0.16 -0.55 8.43 8.27 1hroA1 GLY 49 HA2 0.04 -0.03 0.35 -0.51 4.01 3.86 1hroA1 GLY 49 HA3 0.05 0.08 0.43 -0.51 4.01 4.06 1hroA1 TYR 50 H 0.20 0.42 -0.51 -0.55 8.29 7.85 1hroA1 TYR 50 HA -0.06 0.11 0.49 -0.75 4.56 4.35 1hroA1 TYR 50 HB2 -0.09 -0.02 -0.08 -0.04 3.06 2.82 1hroA1 TYR 50 HB3 -0.21 0.05 -0.02 -0.04 2.98 2.76 1hroA1 TYR 50 HD2 -0.87 -0.04 -0.33 -0.04 7.15 5.87 1hroA1 TYR 50 HE2 -0.24 0.03 -0.40 -0.04 6.85 6.20 1hroA1 ASN 51 H -1.17 0.19 0.06 -0.55 8.53 7.07 1hroA1 ASN 51 HA -0.18 0.14 0.75 -0.75 4.76 4.71 1hroA1 ASN 51 HB2 -0.23 0.02 0.05 -0.04 2.88 2.69 1hroA1 ASN 51 HB3 -0.44 0.01 0.20 -0.04 2.79 2.52 1hroA1 ASN 51 HD21 -0.03 -0.05 -0.04 -0.04 7.03 6.86 1hroA1 ASN 51 HD22 -0.06 0.02 0.01 -0.04 7.74 7.67 1hroA1 TYR 52 H 0.19 0.31 0.04 -0.55 8.29 8.29 1hroA1 TYR 52 HA 0.44 0.01 0.41 -0.75 4.56 4.67 1hroA1 TYR 52 HB2 0.14 0.08 0.03 -0.04 3.06 3.28 1hroA1 TYR 52 HB3 0.17 -0.04 0.06 -0.04 2.98 3.12 1hroA1 TYR 52 HD2 0.21 0.07 -0.00 -0.04 7.15 7.39 1hroA1 TYR 52 HE2 0.13 0.13 -0.11 -0.04 6.85 6.96 1hroA1 SER 53 H 0.32 0.01 0.19 -0.55 8.46 8.43 1hroA1 SER 53 HA 0.11 0.25 0.68 -0.75 4.49 4.77 1hroA1 SER 53 HB2 0.10 0.09 0.18 -0.04 3.95 4.28 1hroA1 SER 53 HB3 0.14 0.06 0.17 -0.04 3.93 4.27 1hroA1 GLU 54 H 0.08 0.21 0.16 -0.55 8.60 8.50 1hroA1 GLU 54 HA 0.06 0.12 0.44 -0.75 4.29 4.15 1hroA1 GLU 54 HB2 0.05 0.02 0.11 -0.04 2.09 2.23 1hroA1 GLU 54 HB3 0.04 0.06 0.08 -0.04 1.99 2.13 1hroA1 GLU 54 HG2 0.04 0.05 0.06 -0.04 2.34 2.44 1hroA1 GLU 54 HG3 0.05 0.04 0.06 -0.04 2.34 2.46 1hroA1 ALA 55 H 0.08 0.08 -0.15 -0.55 8.40 7.87 1hroA1 ALA 55 HA 0.05 0.14 0.32 -0.75 4.34 4.10 1hroA1 ALA 55 HB3 0.08 0.05 -0.13 -0.04 1.41 1.37 1hroA1 ASN 56 H 0.14 -0.02 -0.26 -0.55 8.53 7.84 1hroA1 ASN 56 HA 0.10 0.10 0.31 -0.75 4.76 4.50 1hroA1 ASN 56 HB2 0.26 -0.04 0.09 -0.04 2.88 3.15 1hroA1 ASN 56 HB3 0.29 -0.01 0.10 -0.04 2.79 3.14 1hroA1 ASN 56 HD21 0.42 -0.04 0.02 -0.04 7.03 7.39 1hroA1 ASN 56 HD22 0.35 0.01 0.02 -0.04 7.74 8.08 1hroA1 ILE 57 H 0.08 0.41 -0.27 -0.55 8.25 7.92 1hroA1 ILE 57 HA -0.06 0.04 0.35 -0.75 4.18 3.76 1hroA1 ILE 57 HB 0.04 0.03 0.11 -0.04 1.89 2.03 1hroA1 ILE 57 HG12 -0.01 0.07 0.03 -0.04 1.49 1.54 1hroA1 ILE 57 HG13 0.09 -0.11 -0.01 -0.04 1.21 1.14 1hroA1 ILE 57 HG23 0.00 0.00 -0.14 -0.04 0.93 0.76 1hroA1 ILE 57 HD13 0.11 -0.01 -0.14 -0.04 0.88 0.79 1hroA1 LYS 58 H 0.03 0.53 -0.10 -0.55 8.42 8.32 1hroA1 LYS 58 HA 0.00 0.04 0.43 -0.75 4.32 4.04 1hroA1 LYS 58 HB2 0.02 0.16 0.12 -0.04 1.87 2.12 1hroA1 LYS 58 HB3 0.01 -0.03 0.05 -0.04 1.79 1.78 1hroA1 LYS 58 HG2 0.01 -0.04 0.02 -0.04 1.46 1.41 1hroA1 LYS 58 HG3 0.01 -0.04 -0.05 -0.04 1.46 1.34 1hroA1 LYS 58 HD2 0.03 0.12 0.06 -0.04 1.69 1.85 1hroA1 LYS 58 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.60 1hroA1 LYS 58 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.94 1hroA1 LYS 58 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 1hroA1 SER 59 H -0.01 0.27 -0.55 -0.55 8.46 7.62 1hroA1 SER 59 HA -0.04 0.01 0.27 -0.75 4.49 3.97 1hroA1 SER 59 HB2 -0.13 -0.03 -0.01 -0.04 3.95 3.74 1hroA1 SER 59 HB3 -0.03 0.08 0.10 -0.04 3.93 4.04 1hroA1 GLY 60 H -0.09 0.24 -0.08 -0.55 8.43 7.96 1hroA1 GLY 60 HA2 0.00 0.01 0.29 -0.51 4.01 3.81 1hroA1 GLY 60 HA3 -0.06 0.13 0.54 -0.51 4.01 4.11 1hroA1 ILE 61 H -0.38 0.03 -0.08 -0.55 8.25 7.27 1hroA1 ILE 61 HA -0.43 0.16 0.64 -0.75 4.18 3.80 1hroA1 ILE 61 HB -0.89 -0.08 -0.01 -0.04 1.89 0.87 1hroA1 ILE 61 HG12 -0.43 0.00 -0.06 -0.04 1.49 0.97 1hroA1 ILE 61 HG13 -0.31 0.10 -0.21 -0.04 1.21 0.74 1hroA1 ILE 61 HG23 -1.43 -0.03 -0.28 -0.04 0.93 -0.85 1hroA1 ILE 61 HD13 -0.28 0.03 -0.06 -0.04 0.88 0.52 1hroA1 VAL 62 H -0.48 0.26 0.21 -0.55 8.24 7.68 1hroA1 VAL 62 HA -0.48 0.17 0.82 -0.75 4.13 3.89 1hroA1 VAL 62 HB -0.20 -0.05 0.10 -0.04 2.12 1.94 1hroA1 VAL 62 HG13 -0.06 0.00 -0.28 -0.04 0.97 0.60 1hroA1 VAL 62 HG23 -0.22 0.02 -0.16 -0.04 0.95 0.55 1hroA1 TRP 63 H -0.06 1.09 0.13 -0.55 7.97 8.59 1hroA1 TRP 63 HA -0.08 0.04 0.60 -0.75 4.62 4.43 1hroA1 TRP 63 HB2 -0.06 0.33 0.26 -0.04 3.23 3.71 1hroA1 TRP 63 HB3 -0.06 -0.10 0.08 -0.04 3.23 3.11 1hroA1 TRP 63 HD1 -0.07 0.13 -0.28 -0.04 7.22 6.96 1hroA1 TRP 63 HE1 -0.11 -0.12 -0.07 -0.04 10.20 9.85 1hroA1 TRP 63 HE3 -0.10 -0.04 -0.16 -0.04 7.59 7.24 1hroA1 TRP 63 HZ2 -0.34 -0.04 -0.07 -0.04 7.44 6.95 1hroA1 TRP 63 HZ3 -0.27 0.01 -0.21 -0.04 7.13 6.62 1hroA1 TRP 63 HH2 -1.17 0.02 -0.12 -0.04 7.19 5.88 1hroA1 THR 64 H 0.04 0.44 0.17 -0.55 8.28 8.38 1hroA1 THR 64 HA 0.07 0.18 0.67 -0.75 4.39 4.56 1hroA1 THR 64 HB 0.03 0.04 0.13 -0.04 4.32 4.47 1hroA1 THR 64 HG23 -0.01 0.05 -0.03 -0.04 1.22 1.19 1hroA1 PRO 65 HA 0.09 0.09 0.27 -0.51 4.44 4.39 1hroA1 PRO 65 HB2 0.01 -0.18 0.11 -0.04 2.28 2.17 1hroA1 PRO 65 HB3 0.02 0.09 0.08 -0.04 2.02 2.18 1hroA1 PRO 65 HG2 0.01 0.11 0.10 -0.04 2.03 2.21 1hroA1 PRO 65 HG3 0.01 0.10 0.07 -0.04 2.03 2.17 1hroA1 PRO 65 HD2 0.02 0.14 0.23 -0.04 3.68 4.04 1hroA1 PRO 65 HD3 0.04 0.19 0.22 -0.04 3.65 4.06 1hroA1 ASP 66 H 0.05 0.16 -0.22 -0.55 8.40 7.84 1hroA1 ASP 66 HA 0.08 0.10 0.38 -0.75 4.63 4.43 1hroA1 ASP 66 HB2 0.06 0.05 -0.02 -0.04 2.71 2.76 1hroA1 ASP 66 HB3 0.02 0.11 -0.05 -0.04 2.70 2.74 1hroA1 VAL 67 H 0.11 0.14 -0.19 -0.55 8.24 7.75 1hroA1 VAL 67 HA 0.16 0.08 0.45 -0.75 4.13 4.07 1hroA1 VAL 67 HB 0.14 0.06 0.21 -0.04 2.12 2.49 1hroA1 VAL 67 HG13 0.03 0.01 -0.12 -0.04 0.97 0.86 1hroA1 VAL 67 HG23 -0.01 0.01 0.07 -0.04 0.95 0.97 1hroA1 LEU 68 H 0.27 0.59 -0.09 -0.55 8.37 8.60 1hroA1 LEU 68 HA 0.33 0.01 0.35 -0.75 4.35 4.29 1hroA1 LEU 68 HB2 0.17 0.06 -0.03 -0.04 1.64 1.79 1hroA1 LEU 68 HB3 0.12 -0.02 -0.12 -0.04 1.64 1.58 1hroA1 LEU 68 HG 0.29 -0.01 -0.16 -0.04 1.64 1.72 1hroA1 LEU 68 HD13 0.03 -0.01 -0.19 -0.04 0.93 0.73 1hroA1 LEU 68 HD23 -0.33 -0.00 -0.08 -0.04 0.89 0.43 1hroA1 PHE 69 H 0.30 0.47 -0.44 -0.55 8.34 8.11 1hroA1 PHE 69 HA 0.06 -0.02 0.34 -0.75 4.62 4.24 1hroA1 PHE 69 HB2 0.05 0.06 0.11 -0.04 3.15 3.32 1hroA1 PHE 69 HB3 0.06 0.18 0.14 -0.04 3.06 3.39 1hroA1 PHE 69 HD2 0.03 0.01 -0.10 -0.04 7.28 7.18 1hroA1 PHE 69 HE2 0.02 0.05 0.04 -0.04 7.38 7.45 1hroA1 PHE 69 HZ 0.01 -0.05 0.04 -0.04 7.32 7.28 1hroA1 LYS 70 H 0.23 0.32 -0.21 -0.55 8.42 8.21 1hroA1 LYS 70 HA -0.00 0.05 0.48 -0.75 4.32 4.09 1hroA1 LYS 70 HB2 0.17 0.06 0.12 -0.04 1.87 2.17 1hroA1 LYS 70 HB3 0.12 -0.02 0.02 -0.04 1.79 1.87 1hroA1 LYS 70 HG2 0.20 -0.07 -0.04 -0.04 1.46 1.51 1hroA1 LYS 70 HG3 0.19 0.28 0.14 -0.04 1.46 2.03 1hroA1 LYS 70 HD2 0.11 -0.02 -0.01 -0.04 1.69 1.73 1hroA1 LYS 70 HD3 0.14 -0.02 -0.02 -0.04 1.68 1.73 1hroA1 LYS 70 HE2 0.10 0.01 -0.02 -0.04 2.99 3.03 1hroA1 LYS 70 HE3 0.07 -0.00 -0.03 -0.04 2.99 2.99 1hroA1 TYR 71 H 0.32 0.63 -0.04 -0.55 8.29 8.66 1hroA1 TYR 71 HA 0.13 0.05 0.26 -0.75 4.56 4.25 1hroA1 TYR 71 HB2 0.41 0.01 0.00 -0.04 3.06 3.44 1hroA1 TYR 71 HB3 0.21 0.03 0.09 -0.04 2.98 3.27 1hroA1 TYR 71 HD2 0.03 0.00 -0.08 -0.04 7.15 7.06 1hroA1 TYR 71 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.76 1hroA1 ILE 72 H 0.10 0.65 -0.14 -0.55 8.25 8.31 1hroA1 ILE 72 HA -0.14 0.00 0.35 -0.75 4.18 3.64 1hroA1 ILE 72 HB -0.03 0.13 0.05 -0.04 1.89 2.01 1hroA1 ILE 72 HG12 -0.03 -0.06 -0.02 -0.04 1.49 1.34 1hroA1 ILE 72 HG13 0.10 0.09 0.03 -0.04 1.21 1.40 1hroA1 ILE 72 HG23 -0.01 -0.03 -0.05 -0.04 0.93 0.79 1hroA1 ILE 72 HD13 0.01 -0.02 -0.08 -0.04 0.88 0.74 1hroA1 GLU 73 H -0.15 0.22 -0.62 -0.55 8.60 7.51 1hroA1 GLU 73 HA -0.30 -0.00 0.47 -0.75 4.29 3.70 1hroA1 GLU 73 HB2 -0.35 0.02 0.09 -0.04 2.09 1.81 1hroA1 GLU 73 HB3 -0.23 0.16 0.17 -0.04 1.99 2.05 1hroA1 GLU 73 HG2 -1.07 -0.01 -0.21 -0.04 2.34 1.01 1hroA1 GLU 73 HG3 -0.40 0.01 -0.03 -0.04 2.34 1.89 1hroA1 HIS 74 H -0.09 0.50 -0.07 -0.55 8.41 8.22 1hroA1 HIS 74 HA -0.11 0.30 0.84 -0.75 4.63 4.91 1hroA1 HIS 74 HB2 -0.02 -0.03 0.15 -0.04 3.26 3.32 1hroA1 HIS 74 HB3 -0.04 -0.13 0.06 -0.04 3.20 3.05 1hroA1 HIS 74 HD2 -0.03 -0.02 -0.06 -0.04 6.97 6.81 1hroA1 HIS 74 HE1 -0.06 -0.03 -0.03 -0.04 7.75 7.58 1hroA1 PRO 75 HA -0.31 0.01 0.44 -0.51 4.44 4.08 1hroA1 PRO 75 HB2 -0.07 0.06 -0.02 -0.04 2.28 2.20 1hroA1 PRO 75 HB3 -0.70 -0.09 0.04 -0.04 2.02 1.23 1hroA1 PRO 75 HG2 -0.11 0.27 -0.01 -0.04 2.03 2.14 1hroA1 PRO 75 HG3 -0.37 -0.01 -0.03 -0.04 2.03 1.58 1hroA1 PRO 75 HD2 -0.10 0.18 -0.02 -0.04 3.68 3.70 1hroA1 PRO 75 HD3 -0.18 0.18 -0.40 -0.04 3.65 3.20 1hroA1 GLN 76 H 0.03 0.23 -0.18 -0.55 8.47 8.00 1hroA1 GLN 76 HA 0.09 0.08 0.24 -0.75 4.36 4.03 1hroA1 GLN 76 HB2 0.02 0.04 -0.02 -0.04 2.15 2.15 1hroA1 GLN 76 HB3 0.03 -0.03 -0.01 -0.04 2.02 1.97 1hroA1 GLN 76 HG2 0.04 0.05 -0.03 -0.04 2.40 2.42 1hroA1 GLN 76 HG3 0.02 0.05 -0.01 -0.04 2.39 2.41 1hroA1 GLN 76 HE21 0.07 0.03 -0.02 -0.04 6.97 7.01 1hroA1 GLN 76 HE22 0.06 0.13 -0.08 -0.04 7.69 7.76 1hroA1 LYS 77 H 0.08 0.27 -0.43 -0.55 8.42 7.78 1hroA1 LYS 77 HA 0.03 0.08 0.56 -0.75 4.32 4.23 1hroA1 LYS 77 HB2 0.10 0.15 0.09 -0.04 1.87 2.17 1hroA1 LYS 77 HB3 0.05 -0.02 -0.04 -0.04 1.79 1.74 1hroA1 LYS 77 HG2 -0.04 -0.01 0.01 -0.04 1.46 1.38 1hroA1 LYS 77 HG3 -0.06 -0.06 -0.07 -0.04 1.46 1.22 1hroA1 LYS 77 HD2 -0.39 0.02 -0.00 -0.04 1.69 1.27 1hroA1 LYS 77 HD3 -0.10 0.00 -0.01 -0.04 1.68 1.54 1hroA1 LYS 77 HE2 -0.16 -0.02 -0.02 -0.04 2.99 2.76 1hroA1 LYS 77 HE3 -0.39 -0.00 -0.02 -0.04 2.99 2.54 1hroA1 ILE 78 H 0.18 0.31 -0.20 -0.55 8.25 7.99 1hroA1 ILE 78 HA 0.11 0.11 0.66 -0.75 4.18 4.31 1hroA1 ILE 78 HB 0.51 0.04 0.07 -0.04 1.89 2.47 1hroA1 ILE 78 HG12 0.17 0.05 -0.19 -0.04 1.49 1.48 1hroA1 ILE 78 HG13 0.25 -0.10 -0.35 -0.04 1.21 0.97 1hroA1 ILE 78 HG23 0.19 -0.02 -0.07 -0.04 0.93 0.99 1hroA1 ILE 78 HD13 0.11 0.01 -0.12 -0.04 0.88 0.84 1hroA1 VAL 79 H 0.26 0.60 -0.03 -0.55 8.24 8.53 1hroA1 VAL 79 HA 0.11 0.29 0.89 -0.75 4.13 4.66 1hroA1 VAL 79 HB 0.36 -0.06 0.11 -0.04 2.12 2.49 1hroA1 VAL 79 HG13 0.14 -0.02 -0.21 -0.04 0.97 0.84 1hroA1 VAL 79 HG23 0.19 -0.01 -0.27 -0.04 0.95 0.83 1hroA1 PRO 80 HA 0.07 0.05 0.49 -0.51 4.44 4.53 1hroA1 PRO 80 HB2 0.04 -0.05 0.04 -0.04 2.28 2.27 1hroA1 PRO 80 HB3 0.04 0.02 0.10 -0.04 2.02 2.13 1hroA1 PRO 80 HG2 0.03 -0.02 0.01 -0.04 2.03 2.01 1hroA1 PRO 80 HG3 0.04 0.14 -0.02 -0.04 2.03 2.14 1hroA1 PRO 80 HD2 0.05 0.09 -0.04 -0.04 3.68 3.74 1hroA1 PRO 80 HD3 0.08 0.18 -0.90 -0.04 3.65 2.96 1hroA1 GLY 81 H 0.06 0.13 0.24 -0.55 8.43 8.32 1hroA1 GLY 81 HA2 0.05 0.00 0.33 -0.51 4.01 3.89 1hroA1 GLY 81 HA3 0.06 0.10 0.64 -0.51 4.01 4.30 1hroA1 THR 82 H 0.12 0.53 0.00 -0.55 8.28 8.38 1hroA1 THR 82 HA 0.15 -0.12 0.37 -0.75 4.39 4.03 1hroA1 THR 82 HB 0.23 0.08 0.08 -0.04 4.32 4.66 1hroA1 THR 82 HG23 0.21 0.06 -0.07 -0.04 1.22 1.39 1hroA1 LYS 83 H 0.15 0.03 0.18 -0.55 8.42 8.22 1hroA1 LYS 83 HA 0.08 0.29 0.88 -0.75 4.32 4.81 1hroA1 LYS 83 HB2 0.06 0.04 0.17 -0.04 1.87 2.10 1hroA1 LYS 83 HB3 0.08 -0.00 0.07 -0.04 1.79 1.90 1hroA1 LYS 83 HG2 0.14 -0.15 0.10 -0.04 1.46 1.51 1hroA1 LYS 83 HG3 0.11 0.04 -0.06 -0.04 1.46 1.50 1hroA1 LYS 83 HD2 0.06 0.04 0.05 -0.04 1.69 1.79 1hroA1 LYS 83 HD3 0.06 -0.03 0.04 -0.04 1.68 1.71 1hroA1 LYS 83 HE2 0.10 -0.16 -0.09 -0.04 2.99 2.79 1hroA1 LYS 83 HE3 0.14 0.03 0.05 -0.04 2.99 3.17 1hroA1 MET 84 H 0.15 -0.00 -0.27 -0.55 8.47 7.80 1hroA1 MET 84 HA 0.08 0.07 0.55 -0.75 4.52 4.46 1hroA1 MET 84 HB2 0.18 0.00 0.06 -0.04 2.15 2.35 1hroA1 MET 84 HB3 0.20 -0.01 0.10 -0.04 2.03 2.28 1hroA1 MET 84 HG2 0.08 0.09 -0.12 -0.04 2.63 2.64 1hroA1 MET 84 HG3 0.11 -0.10 -0.12 -0.04 2.56 2.41 1hroA1 MET 84 HE3 -0.07 0.02 -0.07 -0.04 2.10 1.94 1hroA1 GLY 85 H 0.05 0.18 0.16 -0.55 8.43 8.27 1hroA1 GLY 85 HA2 0.03 0.08 0.22 -0.51 4.01 3.83 1hroA1 GLY 85 HA3 0.03 0.01 0.27 -0.51 4.01 3.81 1hroA1 TYR 86 H 0.14 -0.01 -0.34 -0.55 8.29 7.53 1hroA1 TYR 86 HA -0.05 0.08 0.40 -0.75 4.56 4.24 1hroA1 TYR 86 HB2 -0.05 -0.04 0.03 -0.04 3.06 2.95 1hroA1 TYR 86 HB3 -0.09 0.04 0.02 -0.04 2.98 2.90 1hroA1 TYR 86 HD2 -0.11 0.05 -0.03 -0.04 7.15 7.02 1hroA1 TYR 86 HE2 -0.10 0.05 -0.08 -0.04 6.85 6.67 1hroA1 PRO 87 HA -0.15 0.04 0.39 -0.51 4.44 4.21 1hroA1 PRO 87 HB2 -0.23 0.06 0.03 -0.04 2.28 2.10 1hroA1 PRO 87 HB3 -0.13 -0.03 0.15 -0.04 2.02 1.98 1hroA1 PRO 87 HG2 -0.23 0.03 0.11 -0.04 2.03 1.89 1hroA1 PRO 87 HG3 -0.12 0.00 0.13 -0.04 2.03 2.00 1hroA1 PRO 87 HD2 -0.41 0.02 0.20 -0.04 3.68 3.45 1hroA1 PRO 87 HD3 -0.08 0.16 0.27 -0.04 3.65 3.96 1hroA1 GLY 88 H -1.43 -0.07 -0.42 -0.55 8.43 5.97 1hroA1 GLY 88 HA2 -0.33 0.17 0.27 -0.51 4.01 3.62 1hroA1 GLY 88 HA3 -0.32 0.46 0.95 -0.51 4.01 4.59 1hroA1 GLN 89 H -0.12 0.59 0.22 -0.55 8.47 8.61 1hroA1 GLN 89 HA -0.07 0.16 0.96 -0.75 4.36 4.66 1hroA1 GLN 89 HB2 0.22 -0.01 -0.05 -0.04 2.15 2.27 1hroA1 GLN 89 HB3 0.01 0.02 -0.00 -0.04 2.02 2.01 1hroA1 GLN 89 HG2 0.01 -0.07 -0.15 -0.04 2.40 2.15 1hroA1 GLN 89 HG3 -0.04 0.09 -0.23 -0.04 2.39 2.17 1hroA1 GLN 89 HE21 0.03 0.01 0.01 -0.04 6.97 6.98 1hroA1 GLN 89 HE22 0.08 0.01 -0.03 -0.04 7.69 7.70 1hroA1 PRO 90 HA -0.15 0.16 0.42 -0.51 4.44 4.36 1hroA1 PRO 90 HB2 -0.05 -0.03 -0.01 -0.04 2.28 2.15 1hroA1 PRO 90 HB3 -0.08 0.07 0.05 -0.04 2.02 2.01 1hroA1 PRO 90 HG2 -0.05 -0.04 0.06 -0.04 2.03 1.95 1hroA1 PRO 90 HG3 -0.07 0.07 0.04 -0.04 2.03 2.03 1hroA1 PRO 90 HD2 -0.06 -0.00 0.22 -0.04 3.68 3.80 1hroA1 PRO 90 HD3 -0.14 0.40 0.08 -0.04 3.65 3.95 1hroA1 ASP 91 H -0.05 0.09 -0.16 -0.55 8.40 7.73 1hroA1 ASP 91 HA -0.02 0.24 0.72 -0.75 4.63 4.81 1hroA1 ASP 91 HB2 -0.01 0.10 0.08 -0.04 2.71 2.83 1hroA1 ASP 91 HB3 -0.01 -0.05 0.13 -0.04 2.70 2.74 1hroA1 PRO 92 HA -0.09 0.18 0.39 -0.51 4.44 4.41 1hroA1 PRO 92 HB2 0.23 0.03 -0.06 -0.04 2.28 2.44 1hroA1 PRO 92 HB3 0.08 0.12 0.11 -0.04 2.02 2.30 1hroA1 PRO 92 HG2 0.07 -0.01 0.06 -0.04 2.03 2.11 1hroA1 PRO 92 HG3 0.05 0.11 0.11 -0.04 2.03 2.26 1hroA1 PRO 92 HD2 0.02 -0.02 0.25 -0.04 3.68 3.88 1hroA1 PRO 92 HD3 -0.01 0.39 0.39 -0.04 3.65 4.38 1hroA1 GLN 93 H 0.06 0.15 -0.13 -0.55 8.47 8.00 1hroA1 GLN 93 HA 0.10 0.19 0.58 -0.75 4.36 4.48 1hroA1 GLN 93 HB2 0.05 0.07 0.07 -0.04 2.15 2.29 1hroA1 GLN 93 HB3 0.04 0.00 0.03 -0.04 2.02 2.05 1hroA1 GLN 93 HG2 0.04 0.03 -0.01 -0.04 2.40 2.41 1hroA1 GLN 93 HG3 0.05 -0.07 -0.07 -0.04 2.39 2.25 1hroA1 GLN 93 HE21 0.04 0.37 0.10 -0.04 6.97 7.43 1hroA1 GLN 93 HE22 0.05 -0.20 0.07 -0.04 7.69 7.57 1hroA1 LYS 94 H 0.03 0.15 -0.30 -0.55 8.42 7.74 1hroA1 LYS 94 HA 0.03 0.04 0.37 -0.75 4.32 4.01 1hroA1 LYS 94 HB2 0.00 0.18 0.06 -0.04 1.87 2.08 1hroA1 LYS 94 HB3 0.00 0.02 -0.02 -0.04 1.79 1.76 1hroA1 LYS 94 HG2 0.01 0.00 -0.02 -0.04 1.46 1.40 1hroA1 LYS 94 HG3 0.01 -0.08 -0.01 -0.04 1.46 1.34 1hroA1 LYS 94 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 1hroA1 LYS 94 HD3 -0.01 0.04 -0.01 -0.04 1.68 1.65 1hroA1 LYS 94 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.90 1hroA1 LYS 94 HE3 -0.00 0.04 0.00 -0.04 2.99 2.98 1hroA1 ARG 95 H 0.04 0.29 -0.29 -0.55 8.46 7.95 1hroA1 ARG 95 HA 0.04 0.07 0.47 -0.75 4.34 4.17 1hroA1 ARG 95 HB2 -0.09 0.08 0.08 -0.04 1.90 1.92 1hroA1 ARG 95 HB3 -0.05 0.00 0.04 -0.04 1.80 1.75 1hroA1 ARG 95 HG2 -0.08 -0.10 -0.08 -0.04 1.67 1.36 1hroA1 ARG 95 HG3 -0.14 0.17 -0.06 -0.04 1.67 1.60 1hroA1 ARG 95 HD2 -0.26 -0.08 -0.07 -0.04 3.22 2.77 1hroA1 ARG 95 HD3 -0.25 0.31 -0.08 -0.04 3.22 3.16 1hroA1 ALA 96 H 0.26 0.41 -0.29 -0.55 8.40 8.23 1hroA1 ALA 96 HA 0.16 0.06 0.31 -0.75 4.34 4.12 1hroA1 ALA 96 HB3 0.09 0.05 -0.11 -0.04 1.41 1.41 1hroA1 ASP 97 H 0.09 0.52 -0.28 -0.55 8.40 8.18 1hroA1 ASP 97 HA 0.07 -0.15 0.46 -0.75 4.63 4.25 1hroA1 ASP 97 HB2 0.05 0.08 0.06 -0.04 2.71 2.87 1hroA1 ASP 97 HB3 0.06 -0.05 -0.02 -0.04 2.70 2.65 1hroA1 ILE 98 H 0.08 0.64 -0.19 -0.55 8.25 8.22 1hroA1 ILE 98 HA 0.15 -0.02 0.55 -0.75 4.18 4.10 1hroA1 ILE 98 HB 0.06 0.15 0.15 -0.04 1.89 2.21 1hroA1 ILE 98 HG12 0.05 -0.07 -0.00 -0.04 1.49 1.42 1hroA1 ILE 98 HG13 0.04 -0.04 0.08 -0.04 1.21 1.25 1hroA1 ILE 98 HG23 0.10 -0.01 -0.11 -0.04 0.93 0.87 1hroA1 ILE 98 HD13 -0.03 0.00 -0.09 -0.04 0.88 0.71 1hroA1 ILE 99 H 0.11 0.63 -0.21 -0.55 8.25 8.23 1hroA1 ILE 99 HA 0.05 0.01 0.39 -0.75 4.18 3.87 1hroA1 ILE 99 HB 0.11 0.11 0.08 -0.04 1.89 2.14 1hroA1 ILE 99 HG12 0.09 -0.07 -0.09 -0.04 1.49 1.38 1hroA1 ILE 99 HG13 0.11 0.00 -0.08 -0.04 1.21 1.20 1hroA1 ILE 99 HG23 0.05 -0.02 -0.10 -0.04 0.93 0.82 1hroA1 ILE 99 HD13 0.28 0.03 -0.24 -0.04 0.88 0.91 1hroA1 ALA 100 H 0.07 0.50 -0.36 -0.55 8.40 8.07 1hroA1 ALA 100 HA 0.02 0.04 0.36 -0.75 4.34 4.01 1hroA1 ALA 100 HB3 0.06 0.03 -0.15 -0.04 1.41 1.30 1hroA1 TYR 101 H 0.17 0.49 -0.26 -0.55 8.29 8.14 1hroA1 TYR 101 HA -0.02 0.02 0.53 -0.75 4.56 4.34 1hroA1 TYR 101 HB2 0.03 -0.11 0.05 -0.04 3.06 2.98 1hroA1 TYR 101 HB3 0.03 0.15 0.02 -0.04 2.98 3.14 1hroA1 TYR 101 HD2 -0.06 0.02 -0.04 -0.04 7.15 7.03 1hroA1 TYR 101 HE2 -0.43 -0.01 -0.03 -0.04 6.85 6.33 1hroA1 LEU 102 H 0.01 0.47 -0.13 -0.55 8.37 8.17 1hroA1 LEU 102 HA -0.33 0.01 0.39 -0.75 4.35 3.66 1hroA1 LEU 102 HB2 -0.04 0.12 0.14 -0.04 1.64 1.83 1hroA1 LEU 102 HB3 -0.10 -0.07 -0.00 -0.04 1.64 1.42 1hroA1 LEU 102 HG 0.07 0.21 0.01 -0.04 1.64 1.89 1hroA1 LEU 102 HD13 -0.03 -0.02 -0.08 -0.04 0.93 0.75 1hroA1 LEU 102 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.82 1hroA1 GLU 103 H -0.08 0.48 -0.40 -0.55 8.60 8.05 1hroA1 GLU 103 HA -0.11 0.02 0.44 -0.75 4.29 3.89 1hroA1 GLU 103 HB2 -0.04 0.21 0.14 -0.04 2.09 2.36 1hroA1 GLU 103 HB3 -0.05 -0.05 0.04 -0.04 1.99 1.89 1hroA1 GLU 103 HG2 -0.03 -0.05 0.03 -0.04 2.34 2.25 1hroA1 GLU 103 HG3 -0.03 0.02 0.01 -0.04 2.34 2.30 1hroA1 THR 104 H -0.21 0.42 -0.40 -0.55 8.28 7.54 1hroA1 THR 104 HA -0.10 0.10 0.58 -0.75 4.39 4.21 1hroA1 THR 104 HB -0.06 -0.06 0.15 -0.04 4.32 4.31 1hroA1 THR 104 HG23 -0.02 0.01 0.07 -0.04 1.22 1.24 1hroA1 LEU 105 H -0.34 0.42 -0.41 -0.55 8.37 7.50 1hroA1 LEU 105 HA -0.35 0.10 0.62 -0.75 4.35 3.97 1hroA1 LEU 105 HB2 -0.45 0.16 0.36 -0.04 1.64 1.67 1hroA1 LEU 105 HB3 -0.66 -0.17 0.28 -0.04 1.64 1.04 1hroA1 LEU 105 HG -0.71 0.16 0.05 -0.04 1.64 1.09 1hroA1 LEU 105 HD13 -0.50 -0.03 -0.04 -0.04 0.93 0.31 1hroA1 LEU 105 HD23 -0.23 0.03 0.01 -0.04 0.89 0.66 1hroA1 LYS 106 H -0.21 0.52 -0.19 -0.55 8.42 7.99 1hroA1 LYS 106 HA -0.34 0.12 0.51 -0.75 4.32 3.86 1hroA1 LYS 106 HB2 -0.10 0.00 0.04 -0.04 1.87 1.77 1hroA1 LYS 106 HB3 -0.19 0.08 -0.30 -0.04 1.79 1.34 1hroA1 LYS 106 HG2 -0.12 0.06 -0.13 -0.04 1.46 1.23 1hroA1 LYS 106 HG3 -0.06 -0.05 0.01 -0.04 1.46 1.31 1hroA1 LYS 106 HD2 -0.08 0.01 -0.03 -0.04 1.69 1.54 1hroA1 LYS 106 HD3 -0.07 0.13 0.04 -0.04 1.68 1.73 1hroA1 LYS 106 HE2 -0.03 -0.04 0.01 -0.04 2.99 2.89 1hroA1 LYS 106 HE3 -0.04 -0.03 0.00 -0.04 2.99 2.89