============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 9 0.900 29.426 23.518 23.068 -99.200 -91.000 TYR 12 0.840 32.236 24.532 39.063 -99.200 -91.000 HIS 30 0.900 28.571 39.319 28.193 -99.200 -91.000 PHE 33 1.000 35.753 34.059 31.866 -99.200 -91.000 PHE 36 1.000 39.361 34.526 26.981 -99.200 -91.000 PHE 55 1.000 27.735 25.537 36.704 -99.200 -91.000 PHE 58 1.000 33.196 31.196 26.679 -99.200 -91.000 PHE 74 1.000 42.931 38.755 35.278 -99.200 -91.000 PHE 76 1.000 36.093 38.519 38.587 -99.200 -91.000 TYR 77 0.840 34.662 41.593 41.753 -99.200 -91.000 TYR 85 0.840 37.457 22.477 29.274 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1urnA1 ALA 2 HA 0.00 -0.13 0.21 -0.75 4.34 3.67 1urnA1 ALA 2 HB3 -0.01 -0.01 -0.01 -0.04 1.41 1.34 1urnA1 VAL 3 H 0.00 -0.00 0.06 -0.55 8.24 7.76 1urnA1 VAL 3 HA 0.01 0.09 0.43 -0.75 4.13 3.90 1urnA1 VAL 3 HB 0.01 0.07 0.09 -0.04 2.12 2.25 1urnA1 VAL 3 HG13 0.01 -0.02 0.04 -0.04 0.97 0.96 1urnA1 VAL 3 HG23 0.01 0.01 -0.06 -0.04 0.95 0.86 1urnA1 PRO 4 HA 0.02 0.04 0.34 -0.51 4.44 4.32 1urnA1 PRO 4 HB2 0.01 0.01 -0.09 -0.04 2.28 2.17 1urnA1 PRO 4 HB3 0.01 0.06 0.05 -0.04 2.02 2.10 1urnA1 PRO 4 HG2 0.01 0.01 0.07 -0.04 2.03 2.08 1urnA1 PRO 4 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 1urnA1 PRO 4 HD2 0.01 0.04 0.22 -0.04 3.68 3.90 1urnA1 PRO 4 HD3 0.01 0.19 0.20 -0.04 3.65 4.02 1urnA1 GLU 5 H 0.02 0.12 0.15 -0.55 8.60 8.35 1urnA1 GLU 5 HA 0.05 0.04 0.61 -0.75 4.29 4.23 1urnA1 GLU 5 HB2 0.01 0.01 0.10 -0.04 2.09 2.17 1urnA1 GLU 5 HB3 0.05 0.10 0.22 -0.04 1.99 2.32 1urnA1 GLU 5 HG2 0.06 -0.00 -0.25 -0.04 2.34 2.11 1urnA1 GLU 5 HG3 0.14 0.00 -0.23 -0.04 2.34 2.21 1urnA1 THR 6 H 0.07 0.16 0.17 -0.55 8.28 8.14 1urnA1 THR 6 HA 0.26 0.22 0.92 -0.75 4.39 5.05 1urnA1 THR 6 HB 0.10 -0.02 0.13 -0.04 4.32 4.49 1urnA1 THR 6 HG23 0.04 0.04 -0.18 -0.04 1.22 1.07 1urnA1 ARG 7 H 0.08 0.06 -0.06 -0.55 8.46 7.98 1urnA1 ARG 7 HA -0.07 0.13 0.67 -0.75 4.34 4.31 1urnA1 ARG 7 HB2 -0.01 -0.06 0.08 -0.04 1.90 1.87 1urnA1 ARG 7 HB3 -0.03 0.02 0.10 -0.04 1.80 1.85 1urnA1 ARG 7 HG2 -0.11 0.15 -0.10 -0.04 1.67 1.57 1urnA1 ARG 7 HG3 -0.06 -0.03 0.05 -0.04 1.67 1.59 1urnA1 PRO 8 HA -2.32 0.03 0.30 -0.51 4.44 1.94 1urnA1 PRO 8 HB2 -0.29 -0.05 -0.01 -0.04 2.28 1.89 1urnA1 PRO 8 HB3 -0.42 -0.00 0.03 -0.04 2.02 1.59 1urnA1 PRO 8 HG2 -0.16 -0.01 0.07 -0.04 2.03 1.90 1urnA1 PRO 8 HG3 -0.23 0.09 0.07 -0.04 2.03 1.91 1urnA1 PRO 8 HD2 -0.17 0.03 0.20 -0.04 3.68 3.71 1urnA1 PRO 8 HD3 -0.13 0.37 0.37 -0.04 3.65 4.22 1urnA1 ASN 9 H -0.57 0.33 0.21 -0.55 8.53 7.95 1urnA1 ASN 9 HA -0.06 0.07 0.57 -0.75 4.76 4.59 1urnA1 ASN 9 HB2 -0.01 0.32 -0.23 -0.04 2.88 2.91 1urnA1 ASN 9 HB3 0.16 0.06 0.07 -0.04 2.79 3.03 1urnA1 ASN 9 HD21 0.06 -0.18 -0.35 -0.04 7.03 6.51 1urnA1 ASN 9 HD22 0.02 0.20 -0.14 -0.04 7.74 7.78 1urnA1 HIS 10 H 0.21 0.15 0.12 -0.55 8.41 8.35 1urnA1 HIS 10 HA 0.11 0.01 0.34 -0.75 4.63 4.34 1urnA1 HIS 10 HB2 0.06 -0.11 0.11 -0.04 3.26 3.28 1urnA1 HIS 10 HB3 0.10 0.16 -0.01 -0.04 3.20 3.40 1urnA1 HIS 10 HD2 0.08 0.15 -0.51 -0.04 6.97 6.64 1urnA1 HIS 10 HE1 0.01 0.04 0.02 -0.04 7.75 7.78 1urnA1 THR 11 H 0.21 0.03 -0.20 -0.55 8.28 7.76 1urnA1 THR 11 HA 0.18 0.33 1.11 -0.75 4.39 5.25 1urnA1 THR 11 HB 0.20 -0.00 0.08 -0.04 4.32 4.55 1urnA1 THR 11 HG23 0.27 0.02 -0.24 -0.04 1.22 1.22 1urnA1 ILE 12 H 0.09 0.60 0.38 -0.55 8.25 8.77 1urnA1 ILE 12 HA 0.07 0.21 1.05 -0.75 4.18 4.75 1urnA1 ILE 12 HB -0.14 0.13 0.03 -0.04 1.89 1.87 1urnA1 ILE 12 HG12 -0.06 0.03 0.14 -0.04 1.49 1.55 1urnA1 ILE 12 HG13 -0.27 -0.11 -0.06 -0.04 1.21 0.72 1urnA1 ILE 12 HG23 -0.01 -0.00 -0.07 -0.04 0.93 0.81 1urnA1 ILE 12 HD13 -0.54 0.01 -0.12 -0.04 0.88 0.19 1urnA1 TYR 13 H 0.04 0.87 0.18 -0.55 8.29 8.83 1urnA1 TYR 13 HA -0.44 0.19 0.95 -0.75 4.56 4.51 1urnA1 TYR 13 HB2 -0.16 -0.12 -0.13 -0.04 3.06 2.60 1urnA1 TYR 13 HB3 -0.10 0.04 -0.17 -0.04 2.98 2.71 1urnA1 TYR 13 HD2 -0.82 -0.06 -0.11 -0.04 7.15 6.12 1urnA1 TYR 13 HE2 -0.13 -0.02 -0.11 -0.04 6.85 6.55 1urnA1 ILE 14 H -0.61 0.70 0.37 -0.55 8.25 8.16 1urnA1 ILE 14 HA -0.27 0.37 1.16 -0.75 4.18 4.69 1urnA1 ILE 14 HB -0.24 -0.12 0.09 -0.04 1.89 1.58 1urnA1 ILE 14 HG12 -0.19 0.06 -0.18 -0.04 1.49 1.14 1urnA1 ILE 14 HG13 -0.29 -0.08 -0.31 -0.04 1.21 0.48 1urnA1 ILE 14 HG23 -0.07 0.02 -0.11 -0.04 0.93 0.73 1urnA1 ILE 14 HD13 -0.33 -0.02 -0.14 -0.04 0.88 0.35 1urnA1 ASN 15 H -0.18 0.63 0.38 -0.55 8.53 8.81 1urnA1 ASN 15 HA -0.21 0.33 0.98 -0.75 4.76 5.10 1urnA1 ASN 15 HB2 -0.06 0.01 0.20 -0.04 2.88 2.99 1urnA1 ASN 15 HB3 -0.33 -0.03 -0.09 -0.04 2.79 2.30 1urnA1 ASN 15 HD21 0.08 0.00 -0.03 -0.04 7.03 7.04 1urnA1 ASN 15 HD22 0.09 0.02 0.01 -0.04 7.74 7.82 1urnA1 ASN 16 H -0.01 0.17 0.22 -0.55 8.53 8.35 1urnA1 ASN 16 HA 0.02 -0.01 0.35 -0.75 4.76 4.36 1urnA1 ASN 16 HB2 0.02 -0.10 -0.09 -0.04 2.88 2.66 1urnA1 ASN 16 HB3 0.03 0.21 0.30 -0.04 2.79 3.28 1urnA1 ASN 16 HD21 0.03 -0.11 0.07 -0.04 7.03 6.97 1urnA1 ASN 16 HD22 0.04 0.59 0.12 -0.04 7.74 8.44 1urnA1 LEU 17 H 0.01 0.35 -0.08 -0.55 8.37 8.11 1urnA1 LEU 17 HA 0.15 0.18 0.57 -0.75 4.35 4.49 1urnA1 LEU 17 HB2 0.03 -0.09 -0.24 -0.04 1.64 1.29 1urnA1 LEU 17 HB3 0.11 -0.02 -0.21 -0.04 1.64 1.48 1urnA1 LEU 17 HG 0.00 0.07 -0.41 -0.04 1.64 1.26 1urnA1 LEU 17 HD13 0.02 -0.04 -0.39 -0.04 0.93 0.48 1urnA1 LEU 17 HD23 0.26 0.01 -0.15 -0.04 0.89 0.97 1urnA1 ASN 18 H 0.11 0.23 0.10 -0.55 8.53 8.42 1urnA1 ASN 18 HA 0.01 0.04 0.45 -0.75 4.76 4.50 1urnA1 ASN 18 HB2 0.06 0.37 0.24 -0.04 2.88 3.51 1urnA1 ASN 18 HB3 -0.07 -0.11 0.21 -0.04 2.79 2.78 1urnA1 ASN 18 HD21 0.00 -0.09 0.00 -0.04 7.03 6.90 1urnA1 ASN 18 HD22 0.05 0.62 0.15 -0.04 7.74 8.52 1urnA1 GLU 19 H -0.01 0.20 0.23 -0.55 8.60 8.48 1urnA1 GLU 19 HA -0.02 0.08 0.36 -0.75 4.29 3.96 1urnA1 GLU 19 HB2 -0.01 -0.01 0.12 -0.04 2.09 2.15 1urnA1 GLU 19 HB3 -0.01 -0.00 0.11 -0.04 1.99 2.04 1urnA1 GLU 19 HG2 0.00 -0.12 -0.03 -0.04 2.34 2.15 1urnA1 GLU 19 HG3 0.00 0.19 0.10 -0.04 2.34 2.60 1urnA1 LYS 20 H -0.06 0.04 -0.40 -0.55 8.42 7.45 1urnA1 LYS 20 HA -0.05 0.11 0.47 -0.75 4.32 4.09 1urnA1 LYS 20 HB2 -0.05 -0.00 0.06 -0.04 1.87 1.84 1urnA1 LYS 20 HB3 -0.04 -0.01 0.03 -0.04 1.79 1.72 1urnA1 ILE 21 H -0.17 0.38 -0.24 -0.55 8.25 7.67 1urnA1 ILE 21 HA -0.24 -0.03 0.49 -0.75 4.18 3.65 1urnA1 ILE 21 HB -0.22 0.07 0.03 -0.04 1.89 1.73 1urnA1 ILE 21 HG12 -0.39 0.16 0.08 -0.04 1.49 1.31 1urnA1 ILE 21 HG13 -1.26 -0.01 -0.00 -0.04 1.21 -0.10 1urnA1 ILE 21 HG23 -0.38 0.00 -0.12 -0.04 0.93 0.40 1urnA1 ILE 21 HD13 -0.72 -0.02 -0.10 -0.04 0.88 -0.01 1urnA1 LYS 22 H -0.10 0.08 0.19 -0.55 8.42 8.04 1urnA1 LYS 22 HA -0.04 0.17 0.47 -0.75 4.32 4.18 1urnA1 LYS 22 HB2 -0.04 -0.02 0.16 -0.04 1.87 1.93 1urnA1 LYS 22 HB3 -0.02 -0.12 0.09 -0.04 1.79 1.70 1urnA1 LYS 22 HG2 -0.02 -0.01 0.06 -0.04 1.46 1.45 1urnA1 LYS 22 HG3 -0.04 0.19 0.02 -0.04 1.46 1.59 1urnA1 LYS 22 HD2 -0.03 0.01 0.07 -0.04 1.69 1.70 1urnA1 LYS 22 HD3 -0.02 -0.05 0.05 -0.04 1.68 1.62 1urnA1 LYS 22 HE2 -0.02 0.02 0.03 -0.04 2.99 2.98 1urnA1 LYS 22 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.94 1urnA1 LYS 23 H -0.01 0.18 0.14 -0.55 8.42 8.17 1urnA1 LYS 23 HA 0.01 0.13 0.31 -0.75 4.32 4.01 1urnA1 LYS 23 HB2 0.01 0.03 0.08 -0.04 1.87 1.96 1urnA1 LYS 23 HB3 0.01 -0.04 0.13 -0.04 1.79 1.84 1urnA1 LYS 23 HG2 0.02 -0.00 -0.28 -0.04 1.46 1.15 1urnA1 LYS 23 HG3 0.02 0.00 -0.03 -0.04 1.46 1.41 1urnA1 LYS 23 HD2 0.02 0.03 -0.01 -0.04 1.69 1.69 1urnA1 LYS 23 HD3 0.01 -0.04 0.01 -0.04 1.68 1.63 1urnA1 LYS 23 HE2 0.01 -0.03 0.01 -0.04 2.99 2.95 1urnA1 LYS 23 HE3 0.02 -0.03 0.07 -0.04 2.99 3.01 1urnA1 ASP 24 H 0.00 0.10 -0.08 -0.55 8.40 7.88 1urnA1 ASP 24 HA 0.02 0.11 0.45 -0.75 4.63 4.46 1urnA1 ASP 24 HB2 0.00 -0.02 0.07 -0.04 2.71 2.72 1urnA1 ASP 24 HB3 0.01 0.06 0.02 -0.04 2.70 2.75 1urnA1 GLU 25 H 0.00 0.08 -0.18 -0.55 8.60 7.95 1urnA1 GLU 25 HA 0.04 0.09 0.40 -0.75 4.29 4.06 1urnA1 GLU 25 HB2 -0.01 -0.02 0.08 -0.04 2.09 2.10 1urnA1 GLU 25 HB3 -0.04 0.06 0.03 -0.04 1.99 1.99 1urnA1 GLU 25 HG2 0.09 -0.00 -0.21 -0.04 2.34 2.17 1urnA1 GLU 25 HG3 0.06 0.01 0.03 -0.04 2.34 2.40 1urnA1 LEU 26 H 0.01 0.61 -0.22 -0.55 8.37 8.22 1urnA1 LEU 26 HA 0.16 0.04 0.38 -0.75 4.35 4.17 1urnA1 LEU 26 HB2 0.00 0.09 -0.16 -0.04 1.64 1.53 1urnA1 LEU 26 HB3 0.05 0.04 -0.02 -0.04 1.64 1.66 1urnA1 LEU 26 HG 0.13 -0.05 -0.29 -0.04 1.64 1.40 1urnA1 LEU 26 HD13 0.25 -0.00 -0.09 -0.04 0.93 1.05 1urnA1 LEU 26 HD23 0.05 0.02 -0.17 -0.04 0.89 0.74 1urnA1 LYS 27 H 0.07 0.54 -0.12 -0.55 8.42 8.36 1urnA1 LYS 27 HA 0.10 0.01 0.33 -0.75 4.32 4.01 1urnA1 LYS 27 HB2 0.05 0.10 0.18 -0.04 1.87 2.15 1urnA1 LYS 27 HB3 0.05 -0.03 -0.00 -0.04 1.79 1.77 1urnA1 LYS 27 HG2 0.05 -0.02 -0.03 -0.04 1.46 1.42 1urnA1 LYS 27 HG3 0.05 0.03 0.03 -0.04 1.46 1.52 1urnA1 LYS 27 HD2 0.03 -0.06 0.04 -0.04 1.69 1.66 1urnA1 LYS 27 HD3 0.03 -0.04 -0.03 -0.04 1.68 1.60 1urnA1 LYS 27 HE2 0.02 -0.02 0.03 -0.04 2.99 2.98 1urnA1 LYS 27 HE3 0.03 0.11 0.12 -0.04 2.99 3.21 1urnA1 LYS 28 H 0.08 0.49 -0.21 -0.55 8.42 8.22 1urnA1 LYS 28 HA 0.08 0.03 0.47 -0.75 4.32 4.14 1urnA1 LYS 28 HB2 0.04 0.05 0.12 -0.04 1.87 2.04 1urnA1 LYS 28 HB3 0.07 0.06 0.11 -0.04 1.79 2.00 1urnA1 LYS 28 HG2 0.06 -0.00 -0.12 -0.04 1.46 1.36 1urnA1 LYS 28 HG3 0.02 -0.02 0.05 -0.04 1.46 1.47 1urnA1 LYS 28 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 1urnA1 LYS 28 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.63 1urnA1 LYS 28 HE2 0.03 -0.04 -0.03 -0.04 2.99 2.92 1urnA1 LYS 28 HE3 0.06 0.04 -0.07 -0.04 2.99 2.98 1urnA1 SER 29 H 0.18 0.61 -0.10 -0.55 8.46 8.60 1urnA1 SER 29 HA 0.17 0.03 0.51 -0.75 4.49 4.44 1urnA1 SER 29 HB2 0.41 0.09 0.15 -0.04 3.95 4.56 1urnA1 SER 29 HB3 0.52 -0.03 -0.02 -0.04 3.93 4.35 1urnA1 LEU 30 H 0.23 0.60 -0.16 -0.55 8.37 8.49 1urnA1 LEU 30 HA 0.16 0.05 0.39 -0.75 4.35 4.20 1urnA1 LEU 30 HB2 0.15 0.04 0.10 -0.04 1.64 1.90 1urnA1 LEU 30 HB3 0.17 -0.06 -0.06 -0.04 1.64 1.64 1urnA1 LEU 30 HG 0.28 0.11 -0.02 -0.04 1.64 1.97 1urnA1 LEU 30 HD13 0.07 -0.03 -0.20 -0.04 0.93 0.74 1urnA1 LEU 30 HD23 0.06 -0.00 -0.08 -0.04 0.89 0.83 1urnA1 HIS 31 H 0.23 0.63 -0.14 -0.55 8.41 8.57 1urnA1 HIS 31 HA 0.09 -0.03 0.40 -0.75 4.63 4.35 1urnA1 HIS 31 HB2 0.04 0.07 0.13 -0.04 3.26 3.46 1urnA1 HIS 31 HB3 0.05 0.08 0.15 -0.04 3.20 3.44 1urnA1 HIS 31 HD2 0.00 -0.04 -0.06 -0.04 6.97 6.83 1urnA1 HIS 31 HE1 0.03 0.00 -0.01 -0.04 7.75 7.72 1urnA1 ALA 32 H 0.17 0.49 -0.22 -0.55 8.40 8.29 1urnA1 ALA 32 HA 0.10 -0.01 0.38 -0.75 4.34 4.06 1urnA1 ALA 32 HB3 0.07 0.02 0.11 -0.04 1.41 1.57 1urnA1 ILE 33 H -0.02 0.38 -0.25 -0.55 8.25 7.82 1urnA1 ILE 33 HA -0.21 0.07 0.66 -0.75 4.18 3.95 1urnA1 ILE 33 HB -0.30 0.07 0.17 -0.04 1.89 1.80 1urnA1 ILE 33 HG12 -0.32 -0.02 0.01 -0.04 1.49 1.12 1urnA1 ILE 33 HG13 -0.11 -0.08 -0.05 -0.04 1.21 0.93 1urnA1 ILE 33 HG23 -0.91 -0.01 -0.13 -0.04 0.93 -0.16 1urnA1 ILE 33 HD13 -0.08 0.05 -0.04 -0.04 0.88 0.77 1urnA1 PHE 34 H 0.09 0.65 0.04 -0.55 8.34 8.56 1urnA1 PHE 34 HA 0.40 0.13 0.62 -0.75 4.62 5.02 1urnA1 PHE 34 HB2 -0.02 0.12 0.05 -0.04 3.15 3.26 1urnA1 PHE 34 HB3 0.30 -0.09 -0.00 -0.04 3.06 3.23 1urnA1 PHE 34 HD2 0.07 0.05 0.02 -0.04 7.28 7.38 1urnA1 PHE 34 HE2 -0.20 0.03 -0.10 -0.04 7.38 7.07 1urnA1 PHE 34 HZ -0.15 0.04 -0.12 -0.04 7.32 7.04 1urnA1 SER 35 H -0.02 0.46 -0.25 -0.55 8.46 8.10 1urnA1 SER 35 HA 0.04 0.09 0.52 -0.75 4.49 4.38 1urnA1 SER 35 HB2 -0.07 -0.10 0.14 -0.04 3.95 3.88 1urnA1 SER 35 HB3 -0.31 0.21 0.17 -0.04 3.93 3.96 1urnA1 ARG 36 H -0.17 0.29 -0.42 -0.55 8.46 7.61 1urnA1 ARG 36 HA -0.16 0.05 0.40 -0.75 4.34 3.87 1urnA1 ARG 36 HB2 -0.35 -0.05 0.10 -0.04 1.90 1.56 1urnA1 ARG 36 HB3 -0.27 0.02 0.06 -0.04 1.80 1.57 1urnA1 ARG 36 HG2 -0.76 0.11 -0.01 -0.04 1.67 0.98 1urnA1 ARG 36 HG3 -1.67 -0.03 -0.31 -0.04 1.67 -0.38 1urnA1 ARG 36 HD2 -0.50 -0.00 -0.02 -0.04 3.22 2.66 1urnA1 ARG 36 HD3 -0.39 -0.08 -0.01 -0.04 3.22 2.70 1urnA1 PHE 37 H 0.06 0.44 -0.40 -0.55 8.34 7.90 1urnA1 PHE 37 HA -0.04 0.14 0.78 -0.75 4.62 4.75 1urnA1 PHE 37 HB2 -0.03 0.10 0.01 -0.04 3.15 3.18 1urnA1 PHE 37 HB3 -0.24 -0.00 0.12 -0.04 3.06 2.90 1urnA1 PHE 37 HD2 0.09 0.01 -0.02 -0.04 7.28 7.31 1urnA1 PHE 37 HE2 -0.17 0.03 -0.08 -0.04 7.38 7.12 1urnA1 PHE 37 HZ -0.11 0.02 -0.10 -0.04 7.32 7.09 1urnA1 GLY 38 H 0.17 0.49 -0.03 -0.55 8.43 8.51 1urnA1 GLY 38 HA2 0.09 0.03 0.25 -0.51 4.01 3.86 1urnA1 GLY 38 HA3 0.13 -0.01 0.62 -0.51 4.01 4.24 1urnA1 GLN 39 H 0.16 0.07 0.15 -0.55 8.47 8.30 1urnA1 GLN 39 HA 0.10 0.13 0.55 -0.75 4.36 4.39 1urnA1 GLN 39 HB2 0.10 -0.01 0.17 -0.04 2.15 2.37 1urnA1 GLN 39 HB3 0.12 -0.14 0.19 -0.04 2.02 2.15 1urnA1 GLN 39 HG2 0.06 -0.00 0.02 -0.04 2.40 2.44 1urnA1 GLN 39 HG3 0.07 0.02 -0.07 -0.04 2.39 2.36 1urnA1 GLN 39 HE21 0.07 0.01 0.01 -0.04 6.97 7.02 1urnA1 GLN 39 HE22 0.06 0.04 -0.07 -0.04 7.69 7.68 1urnA1 ILE 40 H 0.03 0.21 0.21 -0.55 8.25 8.15 1urnA1 ILE 40 HA -0.22 0.11 0.71 -0.75 4.18 4.04 1urnA1 ILE 40 HB -0.13 -0.01 0.10 -0.04 1.89 1.82 1urnA1 ILE 40 HG12 -0.70 -0.01 -0.20 -0.04 1.49 0.54 1urnA1 ILE 40 HG13 -0.08 0.11 -0.13 -0.04 1.21 1.06 1urnA1 ILE 40 HG23 -0.16 -0.02 -0.19 -0.04 0.93 0.52 1urnA1 ILE 40 HD13 -0.34 -0.03 -0.15 -0.04 0.88 0.32 1urnA1 LEU 41 H -0.06 0.70 0.33 -0.55 8.37 8.80 1urnA1 LEU 41 HA 0.02 0.10 0.57 -0.75 4.35 4.28 1urnA1 LEU 41 HB2 -0.01 -0.03 -0.04 -0.04 1.64 1.52 1urnA1 LEU 41 HB3 -0.00 -0.04 -0.04 -0.04 1.64 1.51 1urnA1 LEU 41 HG 0.05 -0.02 -0.31 -0.04 1.64 1.32 1urnA1 LEU 41 HD13 -0.01 -0.00 -0.15 -0.04 0.93 0.73 1urnA1 LEU 41 HD23 0.03 0.01 -0.08 -0.04 0.89 0.80 1urnA1 ASP 42 H -0.06 0.34 0.20 -0.55 8.40 8.34 1urnA1 ASP 42 HA 0.02 0.14 0.41 -0.75 4.63 4.44 1urnA1 ASP 42 HB2 -0.01 0.08 -0.45 -0.04 2.71 2.30 1urnA1 ASP 42 HB3 -0.01 -0.11 -0.19 -0.04 2.70 2.35 1urnA1 ILE 43 H 0.02 0.30 0.12 -0.55 8.25 8.14 1urnA1 ILE 43 HA -0.01 0.32 1.07 -0.75 4.18 4.81 1urnA1 ILE 43 HB 0.05 -0.04 0.13 -0.04 1.89 1.99 1urnA1 ILE 43 HG12 -0.08 0.02 -0.01 -0.04 1.49 1.39 1urnA1 ILE 43 HG13 0.01 -0.10 -0.50 -0.04 1.21 0.58 1urnA1 ILE 43 HG23 0.03 0.00 -0.17 -0.04 0.93 0.75 1urnA1 ILE 43 HD13 0.11 0.01 -0.10 -0.04 0.88 0.86 1urnA1 LEU 44 H 0.10 0.60 0.30 -0.55 8.37 8.83 1urnA1 LEU 44 HA 0.05 0.13 0.92 -0.75 4.35 4.69 1urnA1 LEU 44 HB2 0.13 -0.02 0.17 -0.04 1.64 1.87 1urnA1 LEU 44 HB3 0.02 0.03 0.03 -0.04 1.64 1.68 1urnA1 LEU 44 HG 0.02 -0.00 -0.08 -0.04 1.64 1.53 1urnA1 LEU 44 HD13 -0.11 -0.01 -0.02 -0.04 0.93 0.75 1urnA1 LEU 44 HD23 0.00 0.02 -0.24 -0.04 0.89 0.63 1urnA1 VAL 45 H 0.06 0.26 0.19 -0.55 8.24 8.20 1urnA1 VAL 45 HA 0.09 0.29 0.89 -0.75 4.13 4.65 1urnA1 VAL 45 HB 0.04 -0.05 0.07 -0.04 2.12 2.14 1urnA1 VAL 45 HG13 0.03 0.01 -0.15 -0.04 0.97 0.82 1urnA1 VAL 45 HG23 0.05 0.01 -0.21 -0.04 0.95 0.76 1urnA1 SER 46 H 0.07 0.52 0.17 -0.55 8.46 8.67 1urnA1 SER 46 HA 0.03 0.11 0.82 -0.75 4.49 4.70 1urnA1 SER 46 HB2 0.04 0.07 -0.03 -0.04 3.95 3.99 1urnA1 SER 46 HB3 0.07 0.09 0.02 -0.04 3.93 4.07 1urnA1 ARG 47 H 0.02 0.14 0.10 -0.55 8.46 8.17 1urnA1 ARG 47 HA 0.02 0.25 0.82 -0.75 4.34 4.67 1urnA1 ARG 47 HB2 0.01 -0.04 0.10 -0.04 1.90 1.93 1urnA1 ARG 47 HB3 0.00 0.09 0.18 -0.04 1.80 2.04 1urnA1 ARG 47 HG2 0.01 0.14 -0.12 -0.04 1.67 1.66 1urnA1 ARG 47 HG3 0.01 -0.10 -0.11 -0.04 1.67 1.42 1urnA1 ARG 47 HD2 -0.01 -0.36 0.09 -0.04 3.22 2.91 1urnA1 ARG 47 HD3 -0.00 -0.01 0.05 -0.04 3.22 3.21 1urnA1 SER 48 H 0.03 -0.03 -0.25 -0.55 8.46 7.66 1urnA1 SER 48 HA 0.02 0.12 0.36 -0.75 4.49 4.23 1urnA1 SER 48 HB2 0.02 0.02 0.15 -0.04 3.95 4.11 1urnA1 SER 48 HB3 0.02 0.04 0.10 -0.04 3.93 4.05 1urnA1 LEU 49 H 0.02 0.12 0.16 -0.55 8.37 8.13 1urnA1 LEU 49 HA 0.02 0.17 0.38 -0.75 4.35 4.16 1urnA1 LEU 49 HB2 0.01 0.02 0.14 -0.04 1.64 1.77 1urnA1 LEU 49 HB3 0.02 -0.08 0.14 -0.04 1.64 1.68 1urnA1 LEU 49 HG 0.02 0.06 -0.26 -0.04 1.64 1.42 1urnA1 LEU 49 HD13 0.01 0.01 0.04 -0.04 0.93 0.96 1urnA1 LEU 49 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 1urnA1 LYS 50 H 0.03 -0.03 -0.11 -0.55 8.42 7.76 1urnA1 LYS 50 HA 0.04 0.18 0.56 -0.75 4.32 4.35 1urnA1 LYS 50 HB2 0.03 -0.01 0.06 -0.04 1.87 1.91 1urnA1 LYS 50 HB3 0.04 -0.10 0.03 -0.04 1.79 1.72 1urnA1 LYS 50 HG2 0.06 0.07 -0.18 -0.04 1.46 1.37 1urnA1 LYS 50 HG3 0.04 0.03 0.01 -0.04 1.46 1.50 1urnA1 LYS 50 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.64 1urnA1 LYS 50 HD3 0.04 -0.05 -0.08 -0.04 1.68 1.55 1urnA1 LYS 50 HE2 0.06 -0.00 -0.09 -0.04 2.99 2.92 1urnA1 LYS 50 HE3 0.04 0.04 -0.04 -0.04 2.99 2.99 1urnA1 MET 51 H 0.05 -0.11 -0.38 -0.55 8.47 7.49 1urnA1 MET 51 HA 0.11 0.27 0.74 -0.75 4.52 4.88 1urnA1 MET 51 HB2 0.07 -0.17 -0.06 -0.04 2.15 1.94 1urnA1 MET 51 HB3 0.13 0.02 0.08 -0.04 2.03 2.22 1urnA1 MET 51 HG2 0.07 -0.12 -0.16 -0.04 2.63 2.38 1urnA1 MET 51 HG3 0.09 -0.03 -0.08 -0.04 2.56 2.50 1urnA1 MET 51 HE3 0.39 -0.00 -0.07 -0.04 2.10 2.38 1urnA1 ARG 52 H 0.04 0.26 -0.37 -0.55 8.46 7.83 1urnA1 ARG 52 HA 0.02 0.13 0.57 -0.75 4.34 4.32 1urnA1 ARG 52 HB2 0.01 -0.08 0.12 -0.04 1.90 1.91 1urnA1 ARG 52 HB3 0.02 0.15 -0.01 -0.04 1.80 1.92 1urnA1 ARG 52 HG2 0.02 0.17 0.02 -0.04 1.67 1.84 1urnA1 ARG 52 HG3 0.02 -0.04 -0.15 -0.04 1.67 1.45 1urnA1 ARG 52 HD2 0.01 -0.04 0.02 -0.04 3.22 3.17 1urnA1 ARG 52 HD3 0.01 -0.05 -0.00 -0.04 3.22 3.13 1urnA1 GLY 53 H 0.01 0.13 0.17 -0.55 8.43 8.19 1urnA1 GLY 53 HA2 0.00 0.08 0.23 -0.51 4.01 3.81 1urnA1 GLY 53 HA3 0.00 0.06 0.47 -0.51 4.01 4.03 1urnA1 GLN 54 H -0.01 0.23 -0.14 -0.55 8.47 8.01 1urnA1 GLN 54 HA -0.23 0.32 1.05 -0.75 4.36 4.75 1urnA1 GLN 54 HB2 0.01 0.14 -0.02 -0.04 2.15 2.25 1urnA1 GLN 54 HB3 -0.29 -0.07 0.03 -0.04 2.02 1.66 1urnA1 GLN 54 HG2 -0.08 -0.05 -0.05 -0.04 2.40 2.18 1urnA1 GLN 54 HG3 -0.02 -0.01 -0.52 -0.04 2.39 1.79 1urnA1 GLN 54 HE21 0.09 0.40 0.10 -0.04 6.97 7.52 1urnA1 GLN 54 HE22 0.05 0.49 -0.33 -0.04 7.69 7.86 1urnA1 ALA 55 H -0.47 0.61 0.38 -0.55 8.40 8.37 1urnA1 ALA 55 HA -0.01 0.23 0.81 -0.75 4.34 4.62 1urnA1 ALA 55 HB3 -0.06 -0.01 -0.11 -0.04 1.41 1.19 1urnA1 PHE 56 H 0.18 0.51 0.31 -0.55 8.34 8.78 1urnA1 PHE 56 HA -0.02 0.37 1.03 -0.75 4.62 5.25 1urnA1 PHE 56 HB2 0.01 -0.14 0.22 -0.04 3.15 3.20 1urnA1 PHE 56 HB3 0.02 -0.03 -0.00 -0.04 3.06 3.00 1urnA1 PHE 56 HD2 0.08 0.03 -0.08 -0.04 7.28 7.27 1urnA1 PHE 56 HE2 0.12 -0.01 -0.08 -0.04 7.38 7.36 1urnA1 PHE 56 HZ 0.15 0.02 -0.07 -0.04 7.32 7.39 1urnA1 VAL 57 H -0.10 0.63 0.24 -0.55 8.24 8.46 1urnA1 VAL 57 HA -0.16 0.16 0.97 -0.75 4.13 4.34 1urnA1 VAL 57 HB -0.44 0.00 0.13 -0.04 2.12 1.77 1urnA1 VAL 57 HG13 -0.65 0.01 -0.12 -0.04 0.97 0.16 1urnA1 VAL 57 HG23 -0.36 0.01 -0.16 -0.04 0.95 0.40 1urnA1 ILE 58 H -0.14 0.65 0.28 -0.55 8.25 8.49 1urnA1 ILE 58 HA 0.03 0.11 0.84 -0.75 4.18 4.41 1urnA1 ILE 58 HB -0.03 -0.13 0.15 -0.04 1.89 1.84 1urnA1 ILE 58 HG12 0.05 -0.01 -0.18 -0.04 1.49 1.31 1urnA1 ILE 58 HG13 0.01 0.15 -0.13 -0.04 1.21 1.19 1urnA1 ILE 58 HG23 0.02 0.00 -0.16 -0.04 0.93 0.76 1urnA1 ILE 58 HD13 -0.01 -0.03 -0.10 -0.04 0.88 0.70 1urnA1 PHE 59 H 0.24 0.73 0.25 -0.55 8.34 9.01 1urnA1 PHE 59 HA 0.06 0.17 0.86 -0.75 4.62 4.96 1urnA1 PHE 59 HB2 0.08 0.15 0.14 -0.04 3.15 3.48 1urnA1 PHE 59 HB3 0.08 -0.16 0.04 -0.04 3.06 2.99 1urnA1 PHE 59 HD2 0.04 0.04 -0.23 -0.04 7.28 7.09 1urnA1 PHE 59 HE2 -0.02 0.11 -0.17 -0.04 7.38 7.26 1urnA1 PHE 59 HZ 0.22 0.04 -0.09 -0.04 7.32 7.44 1urnA1 LYS 60 H 0.24 0.72 0.32 -0.55 8.42 9.15 1urnA1 LYS 60 HA 0.13 0.07 0.50 -0.75 4.32 4.28 1urnA1 LYS 60 HB2 0.10 0.06 0.08 -0.04 1.87 2.08 1urnA1 LYS 60 HB3 0.13 -0.07 0.15 -0.04 1.79 1.96 1urnA1 LYS 60 HG2 0.09 -0.01 0.02 -0.04 1.46 1.52 1urnA1 LYS 60 HG3 0.06 0.01 0.05 -0.04 1.46 1.54 1urnA1 LYS 60 HD2 0.07 0.01 0.01 -0.04 1.69 1.74 1urnA1 LYS 60 HD3 0.08 -0.04 -0.02 -0.04 1.68 1.66 1urnA1 LYS 60 HE2 0.04 0.01 0.00 -0.04 2.99 3.00 1urnA1 LYS 60 HE3 0.05 -0.01 -0.00 -0.04 2.99 2.99 1urnA1 GLU 61 H 0.22 0.12 -0.03 -0.55 8.60 8.36 1urnA1 GLU 61 HA 0.13 0.27 0.97 -0.75 4.29 4.91 1urnA1 GLU 61 HB2 0.04 -0.05 0.10 -0.04 2.09 2.14 1urnA1 GLU 61 HB3 0.01 -0.06 0.08 -0.04 1.99 1.97 1urnA1 GLU 61 HG2 0.08 -0.04 -0.10 -0.04 2.34 2.25 1urnA1 GLU 61 HG3 0.04 0.05 0.01 -0.04 2.34 2.40 1urnA1 VAL 62 H -0.30 0.24 0.11 -0.55 8.24 7.74 1urnA1 VAL 62 HA -0.21 0.14 0.29 -0.75 4.13 3.59 1urnA1 VAL 62 HB -0.20 0.01 0.02 -0.04 2.12 1.91 1urnA1 VAL 62 HG13 -0.19 0.04 -0.23 -0.04 0.97 0.56 1urnA1 VAL 62 HG23 -0.63 0.01 -0.08 -0.04 0.95 0.20 1urnA1 SER 63 H -0.08 0.08 -0.17 -0.55 8.46 7.74 1urnA1 SER 63 HA -0.05 0.09 0.37 -0.75 4.49 4.14 1urnA1 SER 63 HB2 -0.03 0.08 0.03 -0.04 3.95 3.99 1urnA1 SER 63 HB3 -0.04 0.01 0.08 -0.04 3.93 3.94 1urnA1 SER 64 H -0.09 0.12 -0.33 -0.55 8.46 7.61 1urnA1 SER 64 HA -0.16 0.23 0.53 -0.75 4.49 4.33 1urnA1 SER 64 HB2 -0.21 0.02 0.08 -0.04 3.95 3.81 1urnA1 SER 64 HB3 -0.44 0.06 -0.24 -0.04 3.93 3.27 1urnA1 ALA 65 H -0.23 0.26 -0.12 -0.55 8.40 7.76 1urnA1 ALA 65 HA -0.43 0.02 0.35 -0.75 4.34 3.52 1urnA1 ALA 65 HB3 0.17 0.05 0.07 -0.04 1.41 1.67 1urnA1 THR 66 H -0.04 0.50 -0.14 -0.55 8.28 8.05 1urnA1 THR 66 HA 0.16 0.04 0.38 -0.75 4.39 4.22 1urnA1 THR 66 HB -0.01 0.07 0.14 -0.04 4.32 4.48 1urnA1 THR 66 HG23 0.04 -0.00 -0.12 -0.04 1.22 1.10 1urnA1 ASN 67 H -0.11 0.47 -0.13 -0.55 8.53 8.21 1urnA1 ASN 67 HA -0.06 0.01 0.49 -0.75 4.76 4.45 1urnA1 ASN 67 HB2 -0.01 0.02 0.16 -0.04 2.88 3.01 1urnA1 ASN 67 HB3 0.01 0.12 0.18 -0.04 2.79 3.05 1urnA1 ASN 67 HD21 0.18 -0.02 -0.00 -0.04 7.03 7.15 1urnA1 ASN 67 HD22 0.18 0.05 0.04 -0.04 7.74 7.98 1urnA1 ALA 68 H -0.42 0.56 -0.18 -0.55 8.40 7.81 1urnA1 ALA 68 HA -1.99 0.01 0.34 -0.75 4.34 1.95 1urnA1 ALA 68 HB3 -0.27 0.02 0.06 -0.04 1.41 1.18 1urnA1 LEU 69 H -0.24 0.60 -0.18 -0.55 8.37 8.00 1urnA1 LEU 69 HA -0.16 -0.02 0.29 -0.75 4.35 3.71 1urnA1 LEU 69 HB2 -0.37 0.03 0.02 -0.04 1.64 1.28 1urnA1 LEU 69 HB3 -0.26 0.05 0.12 -0.04 1.64 1.51 1urnA1 LEU 69 HG -0.23 -0.05 -0.15 -0.04 1.64 1.17 1urnA1 LEU 69 HD13 -0.85 0.01 -0.26 -0.04 0.93 -0.22 1urnA1 LEU 69 HD23 -0.17 0.01 -0.28 -0.04 0.89 0.41 1urnA1 ARG 70 H -0.13 0.55 -0.05 -0.55 8.46 8.27 1urnA1 ARG 70 HA -0.06 0.00 0.38 -0.75 4.34 3.91 1urnA1 ARG 70 HB2 -0.04 -0.00 0.14 -0.04 1.90 1.95 1urnA1 ARG 70 HB3 -0.05 0.05 0.15 -0.04 1.80 1.90 1urnA1 ARG 70 HG2 -0.01 0.04 -0.13 -0.04 1.67 1.53 1urnA1 ARG 70 HG3 -0.02 -0.04 0.06 -0.04 1.67 1.64 1urnA1 ARG 70 HD2 0.00 -0.04 -0.01 -0.04 3.22 3.13 1urnA1 ARG 70 HD3 -0.00 -0.03 0.00 -0.04 3.22 3.14 1urnA1 SER 71 H -0.17 0.53 -0.24 -0.55 8.46 8.04 1urnA1 SER 71 HA 0.02 0.05 0.52 -0.75 4.49 4.33 1urnA1 SER 71 HB2 -0.23 0.03 0.08 -0.04 3.95 3.79 1urnA1 SER 71 HB3 0.21 -0.08 -0.03 -0.04 3.93 3.99 1urnA1 MET 72 H -0.15 0.59 0.01 -0.55 8.47 8.38 1urnA1 MET 72 HA 0.07 0.10 0.70 -0.75 4.52 4.63 1urnA1 MET 72 HB2 0.04 0.17 0.05 -0.04 2.15 2.36 1urnA1 MET 72 HB3 -0.09 -0.12 0.06 -0.04 2.03 1.84 1urnA1 MET 72 HG2 -0.15 -0.00 -0.05 -0.04 2.63 2.39 1urnA1 MET 72 HG3 -0.60 -0.07 -0.06 -0.04 2.56 1.79 1urnA1 MET 72 HE3 -0.88 -0.03 -0.01 -0.04 2.10 1.13 1urnA1 GLN 73 H -0.02 0.37 -0.28 -0.55 8.47 7.99 1urnA1 GLN 73 HA 0.00 -0.10 0.42 -0.75 4.36 3.93 1urnA1 GLN 73 HB2 -0.04 0.22 0.15 -0.04 2.15 2.44 1urnA1 GLN 73 HB3 -0.01 0.04 0.07 -0.04 2.02 2.08 1urnA1 GLN 73 HG2 -0.02 -0.04 0.01 -0.04 2.40 2.31 1urnA1 GLN 73 HG3 -0.00 0.01 -0.10 -0.04 2.39 2.25 1urnA1 GLN 73 HE21 -0.06 0.45 0.24 -0.04 6.97 7.56 1urnA1 GLN 73 HE22 -0.06 -0.01 0.04 -0.04 7.69 7.62 1urnA1 GLY 74 H 0.03 0.42 0.29 -0.55 8.43 8.62 1urnA1 GLY 74 HA2 0.03 0.03 0.30 -0.51 4.01 3.86 1urnA1 GLY 74 HA3 0.01 -0.00 0.37 -0.51 4.01 3.88 1urnA1 PHE 75 H 0.18 0.55 -0.25 -0.55 8.34 8.26 1urnA1 PHE 75 HA -0.00 0.07 0.41 -0.75 4.62 4.34 1urnA1 PHE 75 HB2 -0.05 0.15 0.11 -0.04 3.15 3.31 1urnA1 PHE 75 HB3 -0.07 -0.11 0.08 -0.04 3.06 2.91 1urnA1 PHE 75 HD2 0.00 0.05 -0.23 -0.04 7.28 7.06 1urnA1 PHE 75 HE2 -0.00 -0.03 0.01 -0.04 7.38 7.31 1urnA1 PHE 75 HZ -0.02 -0.07 0.01 -0.04 7.32 7.20 1urnA1 PRO 76 HA 0.06 0.03 0.11 -0.51 4.44 4.13 1urnA1 PRO 76 HB2 -0.09 -0.06 0.08 -0.04 2.28 2.17 1urnA1 PRO 76 HB3 -0.04 -0.01 -0.02 -0.04 2.02 1.90 1urnA1 PRO 76 HG2 -0.24 -0.02 0.09 -0.04 2.03 1.82 1urnA1 PRO 76 HG3 -0.13 0.10 0.10 -0.04 2.03 2.06 1urnA1 PRO 76 HD2 -1.06 0.03 0.20 -0.04 3.68 2.82 1urnA1 PRO 76 HD3 -0.38 0.27 0.29 -0.04 3.65 3.79 1urnA1 PHE 77 H 0.24 0.78 0.19 -0.55 8.34 8.99 1urnA1 PHE 77 HA 0.01 0.04 0.81 -0.75 4.62 4.72 1urnA1 PHE 77 HB2 0.17 0.13 -0.19 -0.04 3.15 3.22 1urnA1 PHE 77 HB3 0.12 0.10 0.18 -0.04 3.06 3.42 1urnA1 PHE 77 HD2 0.04 0.03 -0.02 -0.04 7.28 7.29 1urnA1 PHE 77 HE2 0.06 -0.01 -0.08 -0.04 7.38 7.31 1urnA1 PHE 77 HZ 0.20 -0.07 -0.16 -0.04 7.32 7.25 1urnA1 TYR 78 H -0.37 0.19 0.09 -0.55 8.29 7.65 1urnA1 TYR 78 HA -0.12 0.03 0.33 -0.75 4.56 4.04 1urnA1 TYR 78 HB2 -0.22 0.10 0.05 -0.04 3.06 2.95 1urnA1 TYR 78 HB3 -0.14 -0.02 0.19 -0.04 2.98 2.97 1urnA1 TYR 78 HD2 -0.60 0.03 -0.07 -0.04 7.15 6.47 1urnA1 TYR 78 HE2 -0.41 0.01 -0.04 -0.04 6.85 6.37 1urnA1 ASP 79 H 0.02 0.05 -0.23 -0.55 8.40 7.69 1urnA1 ASP 79 HA 0.03 -0.00 0.14 -0.75 4.63 4.04 1urnA1 ASP 79 HB2 0.03 0.08 0.09 -0.04 2.71 2.87 1urnA1 ASP 79 HB3 0.02 0.01 0.11 -0.04 2.70 2.80 1urnA1 LYS 80 H 0.11 0.38 -0.42 -0.55 8.42 7.94 1urnA1 LYS 80 HA 0.05 0.14 0.79 -0.75 4.32 4.55 1urnA1 LYS 80 HB2 0.11 0.01 0.04 -0.04 1.87 2.00 1urnA1 LYS 80 HB3 0.07 0.12 0.03 -0.04 1.79 1.97 1urnA1 LYS 80 HG2 0.04 -0.01 -0.03 -0.04 1.46 1.42 1urnA1 LYS 80 HG3 0.05 0.01 -0.35 -0.04 1.46 1.13 1urnA1 LYS 80 HD2 0.03 -0.13 -0.09 -0.04 1.69 1.46 1urnA1 LYS 80 HD3 0.06 -0.11 -0.27 -0.04 1.68 1.32 1urnA1 LYS 80 HE2 0.03 -0.08 -0.28 -0.04 2.99 2.62 1urnA1 LYS 80 HE3 0.05 0.31 -0.29 -0.04 2.99 3.02 1urnA1 PRO 81 HA 0.07 0.12 0.05 -0.51 4.44 4.18 1urnA1 PRO 81 HB2 0.03 0.03 -0.04 -0.04 2.28 2.25 1urnA1 PRO 81 HB3 0.01 0.08 0.05 -0.04 2.02 2.12 1urnA1 PRO 81 HG2 0.03 0.01 0.10 -0.04 2.03 2.13 1urnA1 PRO 81 HG3 0.02 -0.00 0.07 -0.04 2.03 2.07 1urnA1 PRO 81 HD2 0.04 0.09 0.22 -0.04 3.68 3.99 1urnA1 PRO 81 HD3 0.03 0.10 0.11 -0.04 3.65 3.84 1urnA1 MET 82 H 0.13 0.47 0.04 -0.55 8.47 8.56 1urnA1 MET 82 HA 0.08 0.13 0.38 -0.75 4.52 4.36 1urnA1 MET 82 HB2 0.08 -0.03 0.16 -0.04 2.15 2.32 1urnA1 MET 82 HB3 0.04 -0.05 -0.14 -0.04 2.03 1.84 1urnA1 MET 82 HG2 0.05 -0.04 -0.00 -0.04 2.63 2.60 1urnA1 MET 82 HG3 0.09 0.21 0.09 -0.04 2.56 2.91 1urnA1 MET 82 HE3 -0.92 -0.01 -0.06 -0.04 2.10 1.07 1urnA1 ARG 83 H -0.00 0.52 0.27 -0.55 8.46 8.70 1urnA1 ARG 83 HA 0.00 0.10 0.93 -0.75 4.34 4.62 1urnA1 ARG 83 HB2 -0.00 -0.01 -0.00 -0.04 1.90 1.85 1urnA1 ARG 83 HB3 0.01 -0.03 -0.00 -0.04 1.80 1.74 1urnA1 ARG 83 HG2 0.01 -0.02 0.01 -0.04 1.67 1.63 1urnA1 ARG 83 HG3 0.02 0.17 -0.45 -0.04 1.67 1.37 1urnA1 ARG 83 HD2 0.02 -0.03 -0.04 -0.04 3.22 3.13 1urnA1 ARG 83 HD3 0.02 -0.05 -0.03 -0.04 3.22 3.12 1urnA1 ILE 84 H -0.03 0.19 0.15 -0.55 8.25 8.01 1urnA1 ILE 84 HA -0.09 0.33 1.20 -0.75 4.18 4.87 1urnA1 ILE 84 HB -0.08 0.03 0.04 -0.04 1.89 1.84 1urnA1 ILE 84 HG12 -0.04 0.01 -0.33 -0.04 1.49 1.09 1urnA1 ILE 84 HG13 -0.01 -0.07 -0.45 -0.04 1.21 0.64 1urnA1 ILE 84 HG23 -0.16 0.00 -0.15 -0.04 0.93 0.58 1urnA1 ILE 84 HD13 0.08 0.02 -0.31 -0.04 0.88 0.63 1urnA1 GLN 85 H -0.03 0.71 0.39 -0.55 8.47 9.00 1urnA1 GLN 85 HA -0.11 0.21 0.88 -0.75 4.36 4.59 1urnA1 GLN 85 HB2 0.15 -0.03 0.02 -0.04 2.15 2.24 1urnA1 GLN 85 HB3 0.04 0.08 0.26 -0.04 2.02 2.36 1urnA1 GLN 85 HG2 0.02 0.00 0.00 -0.04 2.40 2.38 1urnA1 GLN 85 HG3 0.05 -0.03 -0.35 -0.04 2.39 2.03 1urnA1 GLN 85 HE21 0.10 0.01 -0.07 -0.04 6.97 6.97 1urnA1 GLN 85 HE22 0.17 0.01 -0.13 -0.04 7.69 7.70 1urnA1 TYR 86 H 0.06 0.58 0.23 -0.55 8.29 8.61 1urnA1 TYR 86 HA 0.04 0.10 0.83 -0.75 4.56 4.77 1urnA1 TYR 86 HB2 0.02 -0.01 -0.16 -0.04 3.06 2.87 1urnA1 TYR 86 HB3 0.03 0.07 -0.05 -0.04 2.98 3.00 1urnA1 TYR 86 HD2 0.01 0.05 -0.26 -0.04 7.15 6.91 1urnA1 TYR 86 HE2 -0.03 0.04 -0.22 -0.04 6.85 6.60 1urnA1 ALA 87 H 0.23 0.70 0.17 -0.55 8.40 8.96 1urnA1 ALA 87 HA 0.15 0.01 0.35 -0.75 4.34 4.10 1urnA1 ALA 87 HB3 0.25 -0.04 -0.04 -0.04 1.41 1.55 1urnA1 LYS 88 H 0.04 0.08 0.14 -0.55 8.42 8.12 1urnA1 LYS 88 HA 0.03 0.14 0.41 -0.75 4.32 4.15 1urnA1 LYS 88 HB2 -0.01 -0.06 0.12 -0.04 1.87 1.87 1urnA1 LYS 88 HB3 0.00 -0.00 -0.06 -0.04 1.79 1.69 1urnA1 LYS 88 HG2 -0.02 -0.00 0.02 -0.04 1.46 1.42 1urnA1 LYS 88 HG3 -0.00 0.03 0.05 -0.04 1.46 1.49 1urnA1 LYS 88 HD2 -0.09 0.04 0.03 -0.04 1.69 1.63 1urnA1 LYS 88 HD3 -0.10 -0.05 0.04 -0.04 1.68 1.53 1urnA1 LYS 88 HE2 -0.04 0.04 -0.02 -0.04 2.99 2.93 1urnA1 LYS 88 HE3 -0.10 0.04 -0.03 -0.04 2.99 2.86 1urnA1 THR 89 H 0.06 0.06 -0.12 -0.55 8.28 7.73 1urnA1 THR 89 HA 0.02 0.26 0.88 -0.75 4.39 4.80 1urnA1 THR 89 HB 0.00 -0.03 0.10 -0.04 4.32 4.36 1urnA1 THR 89 HG23 0.00 0.01 -0.17 -0.04 1.22 1.02 1urnA1 ASP 90 H 0.02 0.15 0.08 -0.55 8.40 8.09 1urnA1 ASP 90 HA 0.05 0.00 0.44 -0.75 4.63 4.37 1urnA1 ASP 90 HB2 0.01 0.02 0.05 -0.04 2.71 2.75 1urnA1 ASP 90 HB3 -0.00 0.05 -0.11 -0.04 2.70 2.59 1urnA1 SER 91 H 0.03 0.05 0.16 -0.55 8.46 8.16 1urnA1 SER 91 HA -0.06 0.18 0.47 -0.75 4.49 4.33 1urnA1 SER 91 HB2 -0.01 -0.06 0.07 -0.04 3.95 3.91 1urnA1 SER 91 HB3 -0.04 -0.03 0.04 -0.04 3.93 3.87 1urnA1 ASP 92 H -0.06 0.20 0.12 -0.55 8.40 8.12 1urnA1 ASP 92 HA -0.03 0.13 0.30 -0.75 4.63 4.27 1urnA1 ASP 92 HB2 -0.04 -0.04 0.09 -0.04 2.71 2.67 1urnA1 ASP 92 HB3 -0.03 0.07 -0.02 -0.04 2.70 2.68 1urnA1 ILE 93 H -0.04 0.06 -0.25 -0.55 8.25 7.47 1urnA1 ILE 93 HA -0.03 0.12 0.32 -0.75 4.18 3.83 1urnA1 ILE 93 HB -0.03 -0.01 0.02 -0.04 1.89 1.84 1urnA1 ILE 93 HG12 -0.03 0.03 -0.18 -0.04 1.49 1.26 1urnA1 ILE 93 HG13 -0.02 0.03 0.02 -0.04 1.21 1.19 1urnA1 ILE 93 HG23 -0.03 -0.01 -0.15 -0.04 0.93 0.70 1urnA1 ILE 93 HD13 -0.01 0.00 -0.09 -0.04 0.88 0.74 1urnA1 ILE 94 H -0.05 0.10 -0.37 -0.55 8.25 7.38 1urnA1 ILE 94 HA -0.15 0.11 0.52 -0.75 4.18 3.91 1urnA1 ILE 94 HB -0.06 0.02 0.13 -0.04 1.89 1.94 1urnA1 ILE 94 HG12 -0.06 -0.11 -0.04 -0.04 1.49 1.23 1urnA1 ILE 94 HG13 -0.07 -0.07 0.00 -0.04 1.21 1.03 1urnA1 ILE 94 HG23 -0.20 0.00 -0.10 -0.04 0.93 0.59 1urnA1 ILE 94 HD13 -0.32 0.06 -0.07 -0.04 0.88 0.51 1urnA1 ALA 95 H -0.04 0.49 -0.12 -0.55 8.40 8.18 1urnA1 ALA 95 HA -0.03 0.04 0.31 -0.75 4.34 3.91 1urnA1 ALA 95 HB3 -0.02 -0.01 -0.02 -0.04 1.41 1.31 1urnA1 LYS 96 H -0.04 0.24 -0.47 -0.55 8.42 7.61 1urnA1 LYS 96 HA -0.02 0.11 0.65 -0.75 4.32 4.31 1urnA1 LYS 96 HB2 -0.02 -0.03 0.05 -0.04 1.87 1.84 1urnA1 LYS 96 HB3 -0.02 -0.02 0.02 -0.04 1.79 1.72 1urnA1 LYS 96 HG2 -0.02 -0.10 -0.01 -0.04 1.46 1.29 1urnA1 LYS 96 HG3 -0.03 0.18 0.08 -0.04 1.46 1.65 1urnA1 LYS 96 HD2 -0.02 0.06 -0.48 -0.04 1.69 1.21 1urnA1 LYS 96 HD3 -0.01 -0.06 -0.08 -0.04 1.68 1.49 1urnA1 LYS 96 HE2 -0.02 -0.07 -0.02 -0.04 2.99 2.84 1urnA1 LYS 96 HE3 -0.03 0.14 0.02 -0.04 2.99 3.08 1urnA1 MET 97 H -0.04 0.18 -0.26 -0.55 8.47 7.81 1urnA1 MET 97 HA -0.02 0.03 0.20 -0.75 4.52 3.98 1urnA1 MET 97 HB2 -0.08 0.17 0.19 -0.04 2.15 2.39 1urnA1 MET 97 HB3 -0.04 -0.04 0.10 -0.04 2.03 2.00 1urnA1 MET 97 HG2 -0.02 -0.04 0.05 -0.04 2.63 2.57 1urnA1 MET 97 HG3 -0.03 -0.00 0.05 -0.04 2.56 2.54 1urnA1 MET 97 HE3 -0.02 -0.02 -0.02 -0.04 2.10 2.00