============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 43 1.000 11.460 -12.932 79.886 -99.200 -91.000 TYR 56 0.840 16.104 -2.295 87.613 -99.200 -91.000 PHE 72 1.000 32.646 0.775 112.347 -99.200 -91.000 TYR 89 0.840 30.400 4.028 107.879 -99.200 -91.000 TYR 94 0.840 33.074 0.724 93.129 -99.200 -91.000 PHE 100 1.000 34.864 1.859 98.639 -99.200 -91.000 TYR 102 0.840 34.848 0.866 104.593 -99.200 -91.000 PHE 106 1.000 35.470 3.673 115.970 -99.200 -91.000 TYR 109 0.840 30.439 4.315 125.553 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1omsA1 GLN 2 HA 0.01 -0.07 0.24 -0.75 4.36 3.79 1omsA1 GLN 2 HB2 0.01 -0.05 0.08 -0.04 2.15 2.16 1omsA1 GLN 2 HB3 0.01 0.05 0.19 -0.04 2.02 2.23 1omsA1 GLN 2 HG2 -0.01 -0.03 -0.14 -0.04 2.40 2.18 1omsA1 GLN 2 HG3 -0.00 0.04 -0.11 -0.04 2.39 2.28 1omsA1 GLN 2 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.88 1omsA1 GLN 2 HE22 -0.00 0.03 -0.04 -0.04 7.69 7.64 1omsA1 VAL 3 H -0.00 0.14 0.15 -0.55 8.24 7.98 1omsA1 VAL 3 HA -0.03 0.28 1.20 -0.75 4.13 4.83 1omsA1 VAL 3 HB 0.00 -0.04 0.03 -0.04 2.12 2.08 1omsA1 VAL 3 HG13 0.01 0.00 -0.19 -0.04 0.97 0.75 1omsA1 VAL 3 HG23 0.01 0.00 -0.14 -0.04 0.95 0.78 1omsA1 SER 4 H -0.03 0.78 0.37 -0.55 8.46 9.02 1omsA1 SER 4 HA -0.01 0.12 0.91 -0.75 4.49 4.76 1omsA1 SER 4 HB2 -0.02 0.01 -0.06 -0.04 3.95 3.83 1omsA1 SER 4 HB3 -0.04 0.02 0.15 -0.04 3.93 4.02 1omsA1 VAL 5 H -0.01 0.19 0.13 -0.55 8.24 8.01 1omsA1 VAL 5 HA 0.00 0.27 1.34 -0.75 4.13 4.99 1omsA1 VAL 5 HB 0.01 -0.04 0.12 -0.04 2.12 2.17 1omsA1 VAL 5 HG13 0.02 0.02 -0.16 -0.04 0.97 0.81 1omsA1 VAL 5 HG23 0.04 -0.00 -0.19 -0.04 0.95 0.75 1omsA1 GLU 6 H -0.03 0.62 0.37 -0.55 8.60 9.01 1omsA1 GLU 6 HA -0.03 0.08 0.72 -0.75 4.29 4.31 1omsA1 GLU 6 HB2 -0.06 -0.02 0.13 -0.04 2.09 2.10 1omsA1 GLU 6 HB3 -0.05 0.01 0.09 -0.04 1.99 2.00 1omsA1 GLU 6 HG2 -0.03 0.01 -0.01 -0.04 2.34 2.27 1omsA1 GLU 6 HG3 -0.04 -0.01 -0.04 -0.04 2.34 2.21 1omsA1 THR 7 H -0.04 0.21 0.19 -0.55 8.28 8.09 1omsA1 THR 7 HA -0.07 0.10 0.84 -0.75 4.39 4.50 1omsA1 THR 7 HB -0.02 0.11 -0.28 -0.04 4.32 4.09 1omsA1 THR 7 HG23 -0.02 -0.01 -0.02 -0.04 1.22 1.13 1omsA1 THR 8 H -0.06 0.37 0.13 -0.55 8.28 8.17 1omsA1 THR 8 HA -0.04 -0.07 0.34 -0.75 4.39 3.87 1omsA1 THR 8 HB -0.03 0.31 0.45 -0.04 4.32 5.02 1omsA1 THR 8 HG23 -0.02 -0.05 -0.01 -0.04 1.22 1.10 1omsA1 GLN 9 H -0.03 -0.14 0.07 -0.55 8.47 7.82 1omsA1 GLN 9 HA -0.03 0.05 0.28 -0.75 4.36 3.91 1omsA1 GLN 9 HB2 -0.05 0.43 0.16 -0.04 2.15 2.64 1omsA1 GLN 9 HB3 -0.05 -0.07 0.10 -0.04 2.02 1.95 1omsA1 GLN 9 HG2 -0.03 0.02 0.07 -0.04 2.40 2.42 1omsA1 GLN 9 HG3 -0.04 0.00 0.02 -0.04 2.39 2.34 1omsA1 GLN 9 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.88 1omsA1 GLN 9 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.63 1omsA1 GLY 10 H -0.02 0.13 0.19 -0.55 8.43 8.19 1omsA1 GLY 10 HA2 -0.02 0.06 0.40 -0.51 4.01 3.95 1omsA1 GLY 10 HA3 -0.02 0.14 0.50 -0.51 4.01 4.12 1omsA1 LEU 11 H -0.02 -0.02 0.04 -0.55 8.37 7.83 1omsA1 LEU 11 HA -0.01 0.02 0.34 -0.75 4.35 3.95 1omsA1 LEU 11 HB2 -0.03 0.33 0.40 -0.04 1.64 2.30 1omsA1 LEU 11 HB3 -0.01 0.02 0.19 -0.04 1.64 1.79 1omsA1 LEU 11 HG -0.01 -0.16 -0.35 -0.04 1.64 1.08 1omsA1 LEU 11 HD13 -0.02 0.05 0.02 -0.04 0.93 0.94 1omsA1 LEU 11 HD23 0.01 0.02 -0.03 -0.04 0.89 0.85 1omsA1 GLY 12 H -0.05 0.27 -1.03 -0.55 8.43 7.07 1omsA1 GLY 12 HA2 -0.11 0.10 0.37 -0.51 4.01 3.85 1omsA1 GLY 12 HA3 -0.09 0.07 0.16 -0.51 4.01 3.64 1omsA1 ARG 13 H -0.33 0.46 0.38 -0.55 8.46 8.41 1omsA1 ARG 13 HA -0.21 0.02 0.50 -0.75 4.34 3.90 1omsA1 ARG 13 HB2 -0.70 0.03 -0.09 -0.04 1.90 1.09 1omsA1 ARG 13 HB3 -0.43 0.05 -0.01 -0.04 1.80 1.37 1omsA1 ARG 13 HG2 -0.11 -0.03 0.22 -0.04 1.67 1.71 1omsA1 ARG 13 HG3 -0.13 0.26 -0.24 -0.04 1.67 1.52 1omsA1 ARG 13 HD2 -0.01 -0.00 -0.14 -0.04 3.22 3.03 1omsA1 ARG 13 HD3 0.01 0.03 -0.08 -0.04 3.22 3.14 1omsA1 ARG 14 H -0.17 0.42 0.13 -0.55 8.46 8.28 1omsA1 ARG 14 HA -0.18 0.36 1.04 -0.75 4.34 4.81 1omsA1 ARG 14 HB2 -0.11 0.01 -0.16 -0.04 1.90 1.60 1omsA1 ARG 14 HB3 -0.08 -0.07 0.05 -0.04 1.80 1.66 1omsA1 ARG 14 HG2 -0.06 -0.01 -0.36 -0.04 1.67 1.20 1omsA1 ARG 14 HG3 -0.06 -0.00 -0.14 -0.04 1.67 1.42 1omsA1 ARG 14 HD2 -0.05 -0.03 -0.10 -0.04 3.22 3.01 1omsA1 ARG 14 HD3 -0.04 0.00 -0.11 -0.04 3.22 3.03 1omsA1 VAL 15 H 0.05 0.62 0.34 -0.55 8.24 8.70 1omsA1 VAL 15 HA 0.03 0.30 1.24 -0.75 4.13 4.95 1omsA1 VAL 15 HB 0.32 -0.04 0.18 -0.04 2.12 2.54 1omsA1 VAL 15 HG13 0.10 0.00 -0.18 -0.04 0.97 0.85 1omsA1 VAL 15 HG23 0.33 0.00 -0.13 -0.04 0.95 1.11 1omsA1 THR 16 H -0.04 0.63 0.38 -0.55 8.28 8.70 1omsA1 THR 16 HA -0.18 0.27 1.09 -0.75 4.39 4.82 1omsA1 THR 16 HB -0.07 -0.05 0.15 -0.04 4.32 4.31 1omsA1 THR 16 HG23 -0.11 0.00 -0.13 -0.04 1.22 0.94 1omsA1 ILE 17 H -0.50 0.74 0.45 -0.55 8.25 8.40 1omsA1 ILE 17 HA -0.13 0.28 1.09 -0.75 4.18 4.67 1omsA1 ILE 17 HB -0.86 -0.04 -0.04 -0.04 1.89 0.91 1omsA1 ILE 17 HG12 -0.04 0.04 -0.20 -0.04 1.49 1.26 1omsA1 ILE 17 HG13 -0.17 -0.08 -0.66 -0.04 1.21 0.26 1omsA1 ILE 17 HG23 0.04 0.01 -0.16 -0.04 0.93 0.78 1omsA1 ILE 17 HD13 0.15 0.01 -0.26 -0.04 0.88 0.73 1omsA1 THR 18 H -0.03 0.59 0.26 -0.55 8.28 8.56 1omsA1 THR 18 HA 0.00 0.28 1.12 -0.75 4.39 5.04 1omsA1 THR 18 HB 0.00 0.05 0.11 -0.04 4.32 4.44 1omsA1 THR 18 HG23 0.04 -0.04 -0.30 -0.04 1.22 0.88 1omsA1 ILE 19 H 0.20 0.80 0.33 -0.55 8.25 9.02 1omsA1 ILE 19 HA 0.13 0.13 0.81 -0.75 4.18 4.50 1omsA1 ILE 19 HB 0.28 -0.06 0.14 -0.04 1.89 2.22 1omsA1 ILE 19 HG12 0.27 0.02 -0.07 -0.04 1.49 1.67 1omsA1 ILE 19 HG13 0.43 0.07 -0.05 -0.04 1.21 1.62 1omsA1 ILE 19 HG23 0.13 0.04 -0.04 -0.04 0.93 1.02 1omsA1 ILE 19 HD13 0.28 0.01 -0.02 -0.04 0.88 1.10 1omsA1 ALA 20 H 0.09 0.19 0.21 -0.55 8.40 8.33 1omsA1 ALA 20 HA 0.07 0.09 0.46 -0.75 4.34 4.21 1omsA1 ALA 20 HB3 0.05 0.01 0.16 -0.04 1.41 1.59 1omsA1 ALA 21 H 0.07 0.19 0.19 -0.55 8.40 8.30 1omsA1 ALA 21 HA 0.11 0.19 0.28 -0.75 4.34 4.16 1omsA1 ALA 21 HB3 0.06 0.02 -0.10 -0.04 1.41 1.34 1omsA1 ASP 22 H 0.05 0.09 -0.13 -0.55 8.40 7.86 1omsA1 ASP 22 HA 0.04 0.12 0.40 -0.75 4.63 4.43 1omsA1 ASP 22 HB2 0.03 0.00 0.10 -0.04 2.71 2.80 1omsA1 ASP 22 HB3 0.03 0.05 -0.07 -0.04 2.70 2.67 1omsA1 SER 23 H 0.05 0.10 -0.40 -0.55 8.46 7.67 1omsA1 SER 23 HA 0.04 0.08 0.44 -0.75 4.49 4.29 1omsA1 SER 23 HB2 0.05 -0.06 0.11 -0.04 3.95 4.01 1omsA1 SER 23 HB3 0.07 0.20 0.07 -0.04 3.93 4.23 1omsA1 ILE 24 H 0.07 0.31 -0.36 -0.55 8.25 7.71 1omsA1 ILE 24 HA 0.03 0.07 0.41 -0.75 4.18 3.93 1omsA1 ILE 24 HB 0.09 0.20 0.16 -0.04 1.89 2.29 1omsA1 ILE 24 HG12 0.06 -0.01 -0.03 -0.04 1.49 1.47 1omsA1 ILE 24 HG13 0.11 0.18 -0.03 -0.04 1.21 1.43 1omsA1 ILE 24 HG23 0.05 -0.01 -0.13 -0.04 0.93 0.79 1omsA1 ILE 24 HD13 0.21 -0.01 -0.05 -0.04 0.88 0.99 1omsA1 GLU 25 H 0.04 0.46 -0.11 -0.55 8.60 8.45 1omsA1 GLU 25 HA 0.03 0.02 0.42 -0.75 4.29 4.01 1omsA1 GLU 25 HB2 0.03 0.06 0.14 -0.04 2.09 2.28 1omsA1 GLU 25 HB3 0.02 -0.02 0.02 -0.04 1.99 1.97 1omsA1 GLU 25 HG2 0.05 0.16 0.04 -0.04 2.34 2.55 1omsA1 GLU 25 HG3 0.03 -0.00 0.01 -0.04 2.34 2.34 1omsA1 THR 26 H 0.02 0.44 -0.31 -0.55 8.28 7.89 1omsA1 THR 26 HA 0.01 0.03 0.42 -0.75 4.39 4.10 1omsA1 THR 26 HB 0.02 0.11 0.12 -0.04 4.32 4.53 1omsA1 THR 26 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.13 1omsA1 ALA 27 H 0.01 0.40 -0.22 -0.55 8.40 8.05 1omsA1 ALA 27 HA -0.00 0.04 0.43 -0.75 4.34 4.05 1omsA1 ALA 27 HB3 -0.00 0.04 0.10 -0.04 1.41 1.51 1omsA1 VAL 28 H -0.00 0.57 -0.07 -0.55 8.24 8.19 1omsA1 VAL 28 HA -0.01 0.02 0.35 -0.75 4.13 3.73 1omsA1 VAL 28 HB 0.01 0.08 0.15 -0.04 2.12 2.32 1omsA1 VAL 28 HG13 0.01 -0.02 -0.15 -0.04 0.97 0.76 1omsA1 VAL 28 HG23 -0.02 0.06 0.02 -0.04 0.95 0.97 1omsA1 LYS 29 H 0.01 0.67 -0.17 -0.55 8.42 8.37 1omsA1 LYS 29 HA 0.01 -0.03 0.34 -0.75 4.32 3.89 1omsA1 LYS 29 HB2 0.01 0.02 0.11 -0.04 1.87 1.97 1omsA1 LYS 29 HB3 0.01 0.12 0.14 -0.04 1.79 2.02 1omsA1 LYS 29 HG2 0.01 0.01 -0.27 -0.04 1.46 1.17 1omsA1 LYS 29 HG3 0.01 -0.06 0.02 -0.04 1.46 1.39 1omsA1 LYS 29 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.63 1omsA1 LYS 29 HD3 0.01 0.02 -0.02 -0.04 1.68 1.64 1omsA1 LYS 29 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 1omsA1 LYS 29 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.92 1omsA1 SER 30 H 0.00 0.47 -0.26 -0.55 8.46 8.13 1omsA1 SER 30 HA -0.00 0.02 0.45 -0.75 4.49 4.20 1omsA1 SER 30 HB2 0.00 0.02 0.12 -0.04 3.95 4.05 1omsA1 SER 30 HB3 -0.00 0.14 0.18 -0.04 3.93 4.21 1omsA1 GLU 31 H -0.01 0.57 -0.12 -0.55 8.60 8.49 1omsA1 GLU 31 HA -0.02 0.04 0.51 -0.75 4.29 4.06 1omsA1 GLU 31 HB2 -0.02 0.07 0.11 -0.04 2.09 2.21 1omsA1 GLU 31 HB3 -0.02 0.07 0.13 -0.04 1.99 2.14 1omsA1 GLU 31 HG2 -0.03 0.01 0.00 -0.04 2.34 2.28 1omsA1 GLU 31 HG3 -0.03 -0.06 -0.11 -0.04 2.34 2.11 1omsA1 LEU 32 H -0.01 0.71 -0.07 -0.55 8.37 8.46 1omsA1 LEU 32 HA -0.01 -0.02 0.33 -0.75 4.35 3.90 1omsA1 LEU 32 HB2 0.01 0.13 0.09 -0.04 1.64 1.82 1omsA1 LEU 32 HB3 0.02 -0.08 -0.09 -0.04 1.64 1.44 1omsA1 LEU 32 HG 0.01 0.19 -0.03 -0.04 1.64 1.77 1omsA1 LEU 32 HD13 0.02 -0.03 -0.12 -0.04 0.93 0.75 1omsA1 LEU 32 HD23 0.05 -0.03 -0.24 -0.04 0.89 0.63 1omsA1 VAL 33 H -0.01 0.50 -0.32 -0.55 8.24 7.87 1omsA1 VAL 33 HA -0.00 0.02 0.41 -0.75 4.13 3.80 1omsA1 VAL 33 HB -0.00 0.15 0.15 -0.04 2.12 2.38 1omsA1 VAL 33 HG13 0.00 -0.02 -0.12 -0.04 0.97 0.79 1omsA1 VAL 33 HG23 0.00 0.07 0.05 -0.04 0.95 1.03 1omsA1 ASN 34 H -0.02 0.41 -0.25 -0.55 8.53 8.12 1omsA1 ASN 34 HA -0.02 0.02 0.45 -0.75 4.76 4.46 1omsA1 ASN 34 HB2 -0.02 0.06 0.17 -0.04 2.88 3.05 1omsA1 ASN 34 HB3 -0.04 0.16 0.22 -0.04 2.79 3.10 1omsA1 ASN 34 HD21 -0.02 -0.02 0.00 -0.04 7.03 6.95 1omsA1 ASN 34 HD22 -0.02 0.00 0.06 -0.04 7.74 7.74 1omsA1 VAL 35 H -0.06 0.58 -0.11 -0.55 8.24 8.10 1omsA1 VAL 35 HA -0.14 -0.00 0.40 -0.75 4.13 3.64 1omsA1 VAL 35 HB -0.10 0.15 0.16 -0.04 2.12 2.29 1omsA1 VAL 35 HG13 -0.47 -0.03 -0.09 -0.04 0.97 0.34 1omsA1 VAL 35 HG23 -0.15 0.05 0.02 -0.04 0.95 0.83 1omsA1 ALA 36 H -0.03 0.54 -0.21 -0.55 8.40 8.15 1omsA1 ALA 36 HA -0.01 -0.04 0.46 -0.75 4.34 3.99 1omsA1 ALA 36 HB3 0.01 0.05 0.14 -0.04 1.41 1.57 1omsA1 LYS 37 H -0.02 0.41 -0.51 -0.55 8.42 7.73 1omsA1 LYS 37 HA 0.01 0.05 0.68 -0.75 4.32 4.32 1omsA1 LYS 37 HB2 -0.01 0.16 0.14 -0.04 1.87 2.12 1omsA1 LYS 37 HB3 -0.00 -0.08 0.09 -0.04 1.79 1.76 1omsA1 LYS 37 HG2 0.01 -0.09 0.01 -0.04 1.46 1.35 1omsA1 LYS 37 HG3 -0.00 0.26 0.06 -0.04 1.46 1.73 1omsA1 LYS 37 HD2 -0.00 -0.06 -0.05 -0.04 1.69 1.54 1omsA1 LYS 37 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 1omsA1 LYS 37 HE2 -0.00 -0.04 -0.00 -0.04 2.99 2.90 1omsA1 LYS 37 HE3 -0.00 0.02 0.02 -0.04 2.99 2.98 1omsA1 LYS 38 H -0.04 0.26 -0.12 -0.55 8.42 7.96 1omsA1 LYS 38 HA -0.02 0.13 0.79 -0.75 4.32 4.46 1omsA1 LYS 38 HB2 -0.09 0.03 0.14 -0.04 1.87 1.91 1omsA1 LYS 38 HB3 -0.05 -0.08 0.02 -0.04 1.79 1.64 1omsA1 LYS 38 HG2 -0.03 -0.02 -0.04 -0.04 1.46 1.33 1omsA1 LYS 38 HG3 -0.04 0.13 -0.05 -0.04 1.46 1.46 1omsA1 LYS 38 HD2 -0.07 -0.02 -0.08 -0.04 1.69 1.47 1omsA1 LYS 38 HD3 -0.05 -0.04 -0.03 -0.04 1.68 1.52 1omsA1 LYS 38 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 1omsA1 LYS 38 HE3 -0.03 0.02 -0.05 -0.04 2.99 2.88 1omsA1 VAL 39 H -0.05 0.46 0.11 -0.55 8.24 8.21 1omsA1 VAL 39 HA -0.02 -0.02 0.45 -0.75 4.13 3.79 1omsA1 VAL 39 HB -0.00 0.01 0.08 -0.04 2.12 2.17 1omsA1 VAL 39 HG13 0.07 -0.03 -0.19 -0.04 0.97 0.78 1omsA1 VAL 39 HG23 -0.15 0.04 0.03 -0.04 0.95 0.83 1omsA1 ARG 40 H 0.03 0.14 0.20 -0.55 8.46 8.27 1omsA1 ARG 40 HA 0.07 0.23 0.87 -0.75 4.34 4.76 1omsA1 ARG 40 HB2 0.03 -0.08 0.11 -0.04 1.90 1.92 1omsA1 ARG 40 HB3 0.04 -0.01 -0.00 -0.04 1.80 1.79 1omsA1 ARG 40 HG2 0.02 0.19 -0.37 -0.04 1.67 1.47 1omsA1 ARG 40 HG3 0.02 -0.05 0.01 -0.04 1.67 1.61 1omsA1 ARG 40 HD2 0.03 0.00 -0.00 -0.04 3.22 3.21 1omsA1 ARG 40 HD3 0.02 0.08 -0.05 -0.04 3.22 3.22 1omsA1 ILE 41 H 0.12 0.35 0.10 -0.55 8.25 8.28 1omsA1 ILE 41 HA 0.04 0.11 0.93 -0.75 4.18 4.51 1omsA1 ILE 41 HB 0.06 0.03 0.08 -0.04 1.89 2.02 1omsA1 ILE 41 HG12 0.01 0.04 -0.12 -0.04 1.49 1.37 1omsA1 ILE 41 HG13 0.02 -0.03 -0.40 -0.04 1.21 0.76 1omsA1 ILE 41 HG23 -0.01 0.04 -0.09 -0.04 0.93 0.82 1omsA1 ILE 41 HD13 -0.13 -0.00 -0.06 -0.04 0.88 0.64 1omsA1 ASP 42 H 0.04 0.13 0.12 -0.55 8.40 8.14 1omsA1 ASP 42 HA 0.05 0.02 0.40 -0.75 4.63 4.35 1omsA1 ASP 42 HB2 0.03 0.00 0.12 -0.04 2.71 2.82 1omsA1 ASP 42 HB3 0.03 0.01 0.02 -0.04 2.70 2.73 1omsA1 GLY 43 H 0.05 0.12 0.16 -0.55 8.43 8.21 1omsA1 GLY 43 HA2 0.04 -0.02 0.35 -0.51 4.01 3.87 1omsA1 GLY 43 HA3 0.06 0.09 0.45 -0.51 4.01 4.10 1omsA1 PHE 44 H 0.17 0.49 -0.36 -0.55 8.34 8.09 1omsA1 PHE 44 HA 0.00 0.05 0.92 -0.75 4.62 4.85 1omsA1 PHE 44 HB2 0.01 0.00 -0.14 -0.04 3.15 2.98 1omsA1 PHE 44 HB3 0.01 0.08 0.07 -0.04 3.06 3.18 1omsA1 PHE 44 HD2 0.01 -0.00 -0.12 -0.04 7.28 7.12 1omsA1 PHE 44 HE2 0.01 0.07 -0.33 -0.04 7.38 7.08 1omsA1 PHE 44 HZ 0.01 0.13 -0.11 -0.04 7.32 7.30 1omsA1 ARG 45 H -0.47 -0.03 0.17 -0.55 8.46 7.58 1omsA1 ARG 45 HA -0.14 0.28 0.86 -0.75 4.34 4.59 1omsA1 ARG 45 HB2 -0.13 -0.03 -0.03 -0.04 1.90 1.66 1omsA1 ARG 45 HB3 -0.10 -0.00 0.09 -0.04 1.80 1.76 1omsA1 ARG 45 HG2 -0.03 0.09 -0.06 -0.04 1.67 1.62 1omsA1 ARG 45 HG3 -0.04 -0.09 -0.49 -0.04 1.67 1.01 1omsA1 ARG 45 HD2 -0.04 -0.01 -0.08 -0.04 3.22 3.05 1omsA1 ARG 45 HD3 -0.04 0.01 -0.03 -0.04 3.22 3.12 1omsA1 LYS 46 H -0.82 -0.08 0.11 -0.55 8.42 7.09 1omsA1 LYS 46 HA -0.21 0.05 0.52 -0.75 4.32 3.92 1omsA1 LYS 46 HB2 -0.46 0.02 0.22 -0.04 1.87 1.61 1omsA1 LYS 46 HB3 -0.16 0.02 0.12 -0.04 1.79 1.73 1omsA1 LYS 46 HG2 -0.14 0.02 0.05 -0.04 1.46 1.35 1omsA1 LYS 46 HG3 -0.27 -0.11 0.12 -0.04 1.46 1.15 1omsA1 LYS 46 HD2 -0.08 0.02 0.07 -0.04 1.69 1.65 1omsA1 LYS 46 HD3 -0.06 0.01 0.04 -0.04 1.68 1.63 1omsA1 LYS 46 HE2 -0.06 -0.00 0.03 -0.04 2.99 2.92 1omsA1 LYS 46 HE3 -0.07 0.00 0.06 -0.04 2.99 2.94 1omsA1 GLY 47 H -0.12 0.31 0.27 -0.55 8.43 8.35 1omsA1 GLY 47 HA2 -0.01 -0.02 0.34 -0.51 4.01 3.80 1omsA1 GLY 47 HA3 0.00 0.05 0.51 -0.51 4.01 4.06 1omsA1 LYS 48 H 0.07 0.00 0.12 -0.55 8.42 8.06 1omsA1 LYS 48 HA 0.11 0.20 0.51 -0.75 4.32 4.39 1omsA1 LYS 48 HB2 0.05 0.11 -0.08 -0.04 1.87 1.90 1omsA1 LYS 48 HB3 0.04 -0.08 0.05 -0.04 1.79 1.76 1omsA1 LYS 48 HG2 0.06 -0.11 0.04 -0.04 1.46 1.40 1omsA1 LYS 48 HG3 0.07 0.12 -0.30 -0.04 1.46 1.30 1omsA1 LYS 48 HD2 0.03 -0.07 -0.03 -0.04 1.69 1.58 1omsA1 LYS 48 HD3 0.02 0.04 -0.03 -0.04 1.68 1.68 1omsA1 LYS 48 HE2 0.02 -0.06 0.00 -0.04 2.99 2.92 1omsA1 LYS 48 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.93 1omsA1 VAL 49 H 0.09 0.46 0.26 -0.55 8.24 8.51 1omsA1 VAL 49 HA -0.12 0.06 0.39 -0.75 4.13 3.71 1omsA1 VAL 49 HB 0.00 -0.08 0.17 -0.04 2.12 2.18 1omsA1 VAL 49 HG13 -0.10 0.00 -0.06 -0.04 0.97 0.77 1omsA1 VAL 49 HG23 0.03 0.03 0.00 -0.04 0.95 0.97 1omsA1 PRO 50 HA 0.01 0.16 0.30 -0.51 4.44 4.40 1omsA1 PRO 50 HB2 -0.08 -0.13 0.00 -0.04 2.28 2.03 1omsA1 PRO 50 HB3 -0.03 0.06 0.08 -0.04 2.02 2.09 1omsA1 PRO 50 HG2 -0.18 0.01 0.05 -0.04 2.03 1.88 1omsA1 PRO 50 HG3 -0.02 0.12 0.06 -0.04 2.03 2.15 1omsA1 PRO 50 HD2 -0.38 0.02 0.16 -0.04 3.68 3.44 1omsA1 PRO 50 HD3 -0.47 0.26 0.18 -0.04 3.65 3.59 1omsA1 ASN 52 HA -0.00 -0.03 0.29 -0.75 4.76 4.27 1omsA1 ASN 52 HB2 -0.02 -0.01 -0.04 -0.04 2.88 2.78 1omsA1 ASN 52 HB3 -0.01 0.02 -0.05 -0.04 2.79 2.71 1omsA1 ASN 52 HD21 -0.00 0.02 0.02 -0.04 7.03 7.03 1omsA1 ASN 52 HD22 -0.01 0.01 0.00 -0.04 7.74 7.71 1omsA1 ILE 53 H -0.03 0.31 -0.84 -0.55 8.25 7.13 1omsA1 ILE 53 HA -0.03 0.05 0.48 -0.75 4.18 3.92 1omsA1 ILE 53 HB -0.06 0.22 0.13 -0.04 1.89 2.15 1omsA1 ILE 53 HG12 -0.06 -0.02 0.00 -0.04 1.49 1.37 1omsA1 ILE 53 HG13 -0.07 -0.03 -0.06 -0.04 1.21 1.01 1omsA1 ILE 53 HG23 -0.03 -0.01 -0.12 -0.04 0.93 0.72 1omsA1 ILE 53 HD13 -0.15 0.01 -0.00 -0.04 0.88 0.69 1omsA1 VAL 54 H 0.02 0.54 0.11 -0.55 8.24 8.36 1omsA1 VAL 54 HA 0.24 0.03 0.36 -0.75 4.13 4.01 1omsA1 VAL 54 HB 0.04 0.02 -0.07 -0.04 2.12 2.07 1omsA1 VAL 54 HG13 0.07 0.05 -0.14 -0.04 0.97 0.90 1omsA1 VAL 54 HG23 0.04 0.05 -0.04 -0.04 0.95 0.96 1omsA1 ALA 55 H 0.03 0.19 -0.33 -0.55 8.40 7.74 1omsA1 ALA 55 HA 0.04 0.01 0.31 -0.75 4.34 3.94 1omsA1 ALA 55 HB3 0.01 0.03 0.01 -0.04 1.41 1.42 1omsA1 GLN 56 H -0.01 0.43 -0.33 -0.55 8.47 8.02 1omsA1 GLN 56 HA -0.03 0.01 0.46 -0.75 4.36 4.05 1omsA1 GLN 56 HB2 -0.03 0.06 0.15 -0.04 2.15 2.29 1omsA1 GLN 56 HB3 -0.04 0.12 0.22 -0.04 2.02 2.27 1omsA1 GLN 56 HG2 -0.06 -0.00 -0.20 -0.04 2.40 2.10 1omsA1 GLN 56 HG3 -0.03 -0.05 0.03 -0.04 2.39 2.30 1omsA1 GLN 56 HE21 -0.04 -0.02 -0.01 -0.04 6.97 6.85 1omsA1 GLN 56 HE22 -0.05 -0.01 -0.05 -0.04 7.69 7.54 1omsA1 ARG 57 H -0.09 0.52 0.03 -0.55 8.46 8.36 1omsA1 ARG 57 HA -0.21 0.11 0.62 -0.75 4.34 4.10 1omsA1 ARG 57 HB2 -0.25 -0.01 0.09 -0.04 1.90 1.69 1omsA1 ARG 57 HB3 -0.43 0.05 0.12 -0.04 1.80 1.50 1omsA1 ARG 57 HG2 -1.86 -0.01 -0.24 -0.04 1.67 -0.48 1omsA1 ARG 57 HG3 -0.50 -0.02 0.06 -0.04 1.67 1.16 1omsA1 ARG 57 HD2 -0.25 0.01 -0.03 -0.04 3.22 2.91 1omsA1 ARG 57 HD3 -0.31 -0.01 -0.02 -0.04 3.22 2.83 1omsA1 TYR 58 H -0.02 0.70 0.07 -0.55 8.29 8.49 1omsA1 TYR 58 HA -0.02 0.16 0.91 -0.75 4.56 4.86 1omsA1 TYR 58 HB2 -0.02 0.13 0.04 -0.04 3.06 3.16 1omsA1 TYR 58 HB3 -0.02 -0.09 0.11 -0.04 2.98 2.94 1omsA1 TYR 58 HD2 -0.02 -0.00 0.03 -0.04 7.15 7.12 1omsA1 TYR 58 HE2 -0.02 0.01 -0.04 -0.04 6.85 6.75 1omsA1 GLY 59 H 0.02 0.37 -0.25 -0.55 8.43 8.02 1omsA1 GLY 59 HA2 0.03 -0.04 0.35 -0.51 4.01 3.84 1omsA1 GLY 59 HA3 0.02 0.31 0.40 -0.51 4.01 4.22 1omsA1 ALA 60 H -0.01 0.24 -0.12 -0.55 8.40 7.97 1omsA1 ALA 60 HA -0.01 0.05 0.40 -0.75 4.34 4.04 1omsA1 ALA 60 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 1omsA1 SER 61 H 0.01 0.16 -0.24 -0.55 8.46 7.84 1omsA1 SER 61 HA -0.02 0.07 0.48 -0.75 4.49 4.27 1omsA1 SER 61 HB2 0.07 0.08 0.13 -0.04 3.95 4.19 1omsA1 SER 61 HB3 0.03 0.01 0.02 -0.04 3.93 3.94 1omsA1 VAL 62 H 0.04 0.71 0.02 -0.55 8.24 8.45 1omsA1 VAL 62 HA -0.02 0.03 0.41 -0.75 4.13 3.79 1omsA1 VAL 62 HB 0.02 0.10 0.08 -0.04 2.12 2.29 1omsA1 VAL 62 HG13 -0.02 -0.02 -0.14 -0.04 0.97 0.75 1omsA1 VAL 62 HG23 0.02 0.01 -0.02 -0.04 0.95 0.92 1omsA1 ARG 63 H -0.03 0.64 -0.18 -0.55 8.46 8.34 1omsA1 ARG 63 HA -0.08 -0.02 0.42 -0.75 4.34 3.91 1omsA1 ARG 63 HB2 -0.03 0.07 0.12 -0.04 1.90 2.02 1omsA1 ARG 63 HB3 -0.06 0.09 0.09 -0.04 1.80 1.87 1omsA1 ARG 63 HG2 -0.29 -0.00 -0.12 -0.04 1.67 1.22 1omsA1 ARG 63 HG3 -0.09 -0.04 0.03 -0.04 1.67 1.53 1omsA1 ARG 63 HD2 0.09 0.03 -0.05 -0.04 3.22 3.25 1omsA1 ARG 63 HD3 0.23 -0.08 -0.04 -0.04 3.22 3.29 1omsA1 GLN 64 H -0.09 0.46 -0.24 -0.55 8.47 8.05 1omsA1 GLN 64 HA -0.23 0.03 0.51 -0.75 4.36 3.92 1omsA1 GLN 64 HB2 -0.10 0.05 0.15 -0.04 2.15 2.22 1omsA1 GLN 64 HB3 -0.08 0.09 0.17 -0.04 2.02 2.16 1omsA1 GLN 64 HG2 -0.11 -0.02 -0.17 -0.04 2.40 2.06 1omsA1 GLN 64 HG3 -0.14 -0.03 0.07 -0.04 2.39 2.26 1omsA1 GLN 64 HE21 -0.04 -0.01 -0.00 -0.04 6.97 6.87 1omsA1 GLN 64 HE22 -0.07 -0.00 0.01 -0.04 7.69 7.59 1omsA1 ASP 65 H -0.08 0.50 -0.12 -0.55 8.40 8.15 1omsA1 ASP 65 HA -0.09 0.04 0.50 -0.75 4.63 4.33 1omsA1 ASP 65 HB2 -0.05 0.11 0.17 -0.04 2.71 2.90 1omsA1 ASP 65 HB3 -0.06 -0.04 0.03 -0.04 2.70 2.59 1omsA1 VAL 66 H -0.10 0.58 -0.12 -0.55 8.24 8.06 1omsA1 VAL 66 HA -0.07 0.01 0.44 -0.75 4.13 3.76 1omsA1 VAL 66 HB -0.09 0.08 0.13 -0.04 2.12 2.19 1omsA1 VAL 66 HG13 -0.05 -0.02 -0.10 -0.04 0.97 0.76 1omsA1 VAL 66 HG23 -0.04 0.03 -0.09 -0.04 0.95 0.81 1omsA1 LEU 67 H -0.22 0.46 -0.29 -0.55 8.37 7.78 1omsA1 LEU 67 HA -0.23 -0.01 0.48 -0.75 4.35 3.83 1omsA1 LEU 67 HB2 -0.38 0.14 0.17 -0.04 1.64 1.53 1omsA1 LEU 67 HB3 -0.54 -0.03 -0.01 -0.04 1.64 1.02 1omsA1 LEU 67 HG -0.49 0.08 0.06 -0.04 1.64 1.24 1omsA1 LEU 67 HD13 -1.26 -0.03 -0.05 -0.04 0.93 -0.44 1omsA1 LEU 67 HD23 -0.68 -0.02 -0.01 -0.04 0.89 0.14 1omsA1 GLY 68 H -0.18 0.34 -0.25 -0.55 8.43 7.80 1omsA1 GLY 68 HA2 -0.23 0.06 0.49 -0.51 4.01 3.82 1omsA1 GLY 68 HA3 -0.17 0.01 0.31 -0.51 4.01 3.65 1omsA1 ASP 69 H -0.11 0.48 -0.08 -0.55 8.40 8.15 1omsA1 ASP 69 HA -0.06 0.02 0.44 -0.75 4.63 4.28 1omsA1 ASP 69 HB2 -0.05 -0.00 0.10 -0.04 2.71 2.71 1omsA1 ASP 69 HB3 -0.06 0.04 0.18 -0.04 2.70 2.82 1omsA1 LEU 70 H -0.06 0.53 -0.22 -0.55 8.37 8.07 1omsA1 LEU 70 HA 0.03 -0.04 0.29 -0.75 4.35 3.87 1omsA1 LEU 70 HB2 -0.02 0.15 0.13 -0.04 1.64 1.86 1omsA1 LEU 70 HB3 0.07 -0.10 0.08 -0.04 1.64 1.65 1omsA1 LEU 70 HG -0.02 0.20 0.09 -0.04 1.64 1.86 1omsA1 LEU 70 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.80 1omsA1 LEU 70 HD23 0.03 -0.03 -0.04 -0.04 0.89 0.80 1omsA1 SER 72 HA 0.26 -0.09 0.34 -0.75 4.49 4.24 1omsA1 SER 72 HB2 -0.10 0.10 0.16 -0.04 3.95 4.07 1omsA1 SER 72 HB3 0.00 0.11 0.14 -0.04 3.93 4.14 1omsA1 ARG 73 H 0.06 0.80 -0.25 -0.55 8.46 8.52 1omsA1 ARG 73 HA 0.07 -0.02 0.38 -0.75 4.34 4.02 1omsA1 ARG 73 HB2 0.05 0.05 0.11 -0.04 1.90 2.07 1omsA1 ARG 73 HB3 0.05 -0.08 -0.03 -0.04 1.80 1.70 1omsA1 ARG 73 HG2 0.02 0.19 0.02 -0.04 1.67 1.86 1omsA1 ARG 73 HG3 0.02 -0.07 -0.03 -0.04 1.67 1.55 1omsA1 ARG 73 HD2 0.03 -0.05 0.03 -0.04 3.22 3.19 1omsA1 ARG 73 HD3 0.04 0.00 -0.02 -0.04 3.22 3.20 1omsA1 ASN 74 H 0.17 0.83 0.12 -0.55 8.53 9.10 1omsA1 ASN 74 HA 0.11 -0.01 0.47 -0.75 4.76 4.58 1omsA1 ASN 74 HB2 0.32 0.19 0.06 -0.04 2.88 3.42 1omsA1 ASN 74 HB3 0.21 -0.04 -0.05 -0.04 2.79 2.88 1omsA1 ASN 74 HD21 0.11 -0.12 0.02 -0.04 7.03 7.00 1omsA1 ASN 74 HD22 0.17 0.25 0.09 -0.04 7.74 8.21 1omsA1 PHE 75 H 0.42 0.28 -0.27 -0.55 8.34 8.22 1omsA1 PHE 75 HA 0.12 0.04 0.41 -0.75 4.62 4.43 1omsA1 PHE 75 HB2 0.34 0.01 0.02 -0.04 3.15 3.47 1omsA1 PHE 75 HB3 0.22 0.19 0.12 -0.04 3.06 3.55 1omsA1 PHE 75 HD2 0.07 0.03 -0.04 -0.04 7.28 7.30 1omsA1 PHE 75 HE2 -0.06 0.01 -0.07 -0.04 7.38 7.22 1omsA1 PHE 75 HZ -0.97 -0.01 -0.11 -0.04 7.32 6.19 1omsA1 ILE 76 H 0.13 0.54 -0.13 -0.55 8.25 8.25 1omsA1 ILE 76 HA -0.31 0.02 0.45 -0.75 4.18 3.58 1omsA1 ILE 76 HB 0.03 0.18 0.20 -0.04 1.89 2.26 1omsA1 ILE 76 HG12 -0.03 -0.04 0.03 -0.04 1.49 1.41 1omsA1 ILE 76 HG13 0.12 0.07 0.04 -0.04 1.21 1.40 1omsA1 ILE 76 HG23 -0.04 -0.02 -0.15 -0.04 0.93 0.68 1omsA1 ILE 76 HD13 0.05 -0.02 -0.04 -0.04 0.88 0.83 1omsA1 ASP 77 H 0.01 0.66 0.02 -0.55 8.40 8.54 1omsA1 ASP 77 HA -0.02 -0.01 0.36 -0.75 4.63 4.20 1omsA1 ASP 77 HB2 0.04 0.08 0.10 -0.04 2.71 2.88 1omsA1 ASP 77 HB3 0.01 -0.05 0.02 -0.04 2.70 2.64 1omsA1 ALA 78 H -0.03 0.41 -0.59 -0.55 8.40 7.64 1omsA1 ALA 78 HA -0.02 -0.00 0.43 -0.75 4.34 4.00 1omsA1 ALA 78 HB3 0.00 0.05 0.07 -0.04 1.41 1.50 1omsA1 ILE 79 H -0.32 0.61 0.05 -0.55 8.25 8.04 1omsA1 ILE 79 HA -0.10 -0.02 0.34 -0.75 4.18 3.65 1omsA1 ILE 79 HB -0.23 0.31 0.01 -0.04 1.89 1.95 1omsA1 ILE 79 HG12 -0.53 0.17 0.28 -0.04 1.49 1.37 1omsA1 ILE 79 HG13 -0.25 0.03 -0.01 -0.04 1.21 0.94 1omsA1 ILE 79 HG23 -0.59 -0.01 -0.05 -0.04 0.93 0.24 1omsA1 ILE 79 HD13 -0.52 -0.04 0.01 -0.04 0.88 0.29 1omsA1 ILE 80 H -0.12 0.49 -0.33 -0.55 8.25 7.74 1omsA1 ILE 80 HA -0.06 0.04 0.45 -0.75 4.18 3.85 1omsA1 ILE 80 HB -0.05 0.12 0.11 -0.04 1.89 2.03 1omsA1 ILE 80 HG12 -0.05 -0.05 0.01 -0.04 1.49 1.36 1omsA1 ILE 80 HG13 -0.08 0.17 0.02 -0.04 1.21 1.27 1omsA1 ILE 80 HG23 -0.03 -0.03 -0.13 -0.04 0.93 0.70 1omsA1 ILE 80 HD13 -0.03 -0.04 -0.07 -0.04 0.88 0.70 1omsA1 LYS 81 H -0.04 0.43 -0.16 -0.55 8.42 8.10 1omsA1 LYS 81 HA -0.02 0.01 0.51 -0.75 4.32 4.08 1omsA1 LYS 81 HB2 -0.01 0.16 0.20 -0.04 1.87 2.17 1omsA1 LYS 81 HB3 -0.01 -0.08 0.06 -0.04 1.79 1.72 1omsA1 LYS 81 HG2 -0.01 -0.08 0.06 -0.04 1.46 1.38 1omsA1 LYS 81 HG3 -0.01 0.14 0.12 -0.04 1.46 1.67 1omsA1 LYS 81 HD2 0.00 0.04 -0.01 -0.04 1.69 1.68 1omsA1 LYS 81 HD3 0.00 -0.06 0.02 -0.04 1.68 1.60 1omsA1 LYS 81 HE2 0.00 0.01 0.00 -0.04 2.99 2.96 1omsA1 LYS 81 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 1omsA1 GLU 82 H -0.03 0.41 -0.23 -0.55 8.60 8.21 1omsA1 GLU 82 HA 0.00 0.09 0.60 -0.75 4.29 4.23 1omsA1 GLU 82 HB2 0.01 -0.02 -0.00 -0.04 2.09 2.04 1omsA1 GLU 82 HB3 0.02 -0.06 0.09 -0.04 1.99 2.00 1omsA1 GLU 82 HG2 -0.01 0.49 -0.01 -0.04 2.34 2.77 1omsA1 GLU 82 HG3 0.03 -0.09 -0.13 -0.04 2.34 2.10 1omsA1 LYS 83 H -0.02 0.29 -0.77 -0.55 8.42 7.37 1omsA1 LYS 83 HA -0.02 0.06 0.30 -0.75 4.32 3.91 1omsA1 LYS 83 HB2 0.00 0.01 -0.20 -0.04 1.87 1.63 1omsA1 LYS 83 HB3 -0.00 -0.08 0.21 -0.04 1.79 1.88 1omsA1 LYS 83 HG2 -0.00 -0.10 0.01 -0.04 1.46 1.33 1omsA1 LYS 83 HG3 -0.01 -0.00 0.06 -0.04 1.46 1.47 1omsA1 LYS 83 HD2 -0.01 0.20 -0.08 -0.04 1.69 1.76 1omsA1 LYS 83 HD3 -0.00 -0.03 -0.08 -0.04 1.68 1.52 1omsA1 LYS 83 HE2 -0.00 -0.10 0.02 -0.04 2.99 2.86 1omsA1 LYS 83 HE3 -0.01 -0.03 0.04 -0.04 2.99 2.95 1omsA1 ILE 84 H -0.02 0.56 -0.14 -0.55 8.25 8.10 1omsA1 ILE 84 HA 0.03 0.11 0.79 -0.75 4.18 4.35 1omsA1 ILE 84 HB 0.12 -0.10 0.01 -0.04 1.89 1.88 1omsA1 ILE 84 HG12 0.02 0.04 -0.18 -0.04 1.49 1.33 1omsA1 ILE 84 HG13 0.02 -0.05 -0.35 -0.04 1.21 0.78 1omsA1 ILE 84 HG23 0.05 0.11 -0.14 -0.04 0.93 0.91 1omsA1 ILE 84 HD13 0.19 -0.02 -0.14 -0.04 0.88 0.87 1omsA1 ASN 85 H 0.08 0.23 0.14 -0.55 8.53 8.43 1omsA1 ASN 85 HA -0.12 0.13 0.57 -0.75 4.76 4.57 1omsA1 ASN 85 HB2 -0.02 0.04 0.07 -0.04 2.88 2.93 1omsA1 ASN 85 HB3 -0.04 0.06 -0.21 -0.04 2.79 2.56 1omsA1 ASN 85 HD21 0.04 -0.10 -0.06 -0.04 7.03 6.86 1omsA1 ASN 85 HD22 0.11 0.24 -0.12 -0.04 7.74 7.93 1omsA1 PRO 86 HA 0.15 0.25 0.54 -0.51 4.44 4.86 1omsA1 PRO 86 HB2 -0.01 0.05 0.00 -0.04 2.28 2.28 1omsA1 PRO 86 HB3 -0.05 0.01 0.10 -0.04 2.02 2.04 1omsA1 PRO 86 HG2 -0.09 0.04 0.02 -0.04 2.03 1.96 1omsA1 PRO 86 HG3 -1.05 0.02 -0.05 -0.04 2.03 0.91 1omsA1 PRO 86 HD2 -0.11 0.11 0.16 -0.04 3.68 3.80 1omsA1 PRO 86 HD3 -0.32 0.14 0.13 -0.04 3.65 3.57 1omsA1 ALA 87 H 0.08 0.26 0.33 -0.55 8.40 8.52 1omsA1 ALA 87 HA -0.06 0.16 0.79 -0.75 4.34 4.48 1omsA1 ALA 87 HB3 -0.56 -0.05 -0.18 -0.04 1.41 0.58 1omsA1 GLY 88 H 0.04 -0.04 0.17 -0.55 8.43 8.06 1omsA1 GLY 88 HA2 0.01 0.23 0.85 -0.51 4.01 4.59 1omsA1 GLY 88 HA3 0.01 -0.00 0.32 -0.51 4.01 3.82 1omsA1 ALA 89 H 0.03 0.08 0.14 -0.55 8.40 8.10 1omsA1 ALA 89 HA 0.04 0.12 0.49 -0.75 4.34 4.24 1omsA1 ALA 89 HB3 0.03 0.01 0.11 -0.04 1.41 1.52 1omsA1 PRO 90 HA 0.02 0.24 0.77 -0.51 4.44 4.96 1omsA1 PRO 90 HB2 -0.62 0.00 -0.04 -0.04 2.28 1.58 1omsA1 PRO 90 HB3 -0.20 0.01 0.05 -0.04 2.02 1.84 1omsA1 PRO 90 HG2 0.03 -0.01 0.10 -0.04 2.03 2.11 1omsA1 PRO 90 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 1omsA1 PRO 90 HD2 0.06 0.02 0.27 -0.04 3.68 3.99 1omsA1 PRO 90 HD3 0.04 0.23 0.24 -0.04 3.65 4.12 1omsA1 THR 91 H -0.08 0.77 0.40 -0.55 8.28 8.81 1omsA1 THR 91 HA 0.02 0.16 0.96 -0.75 4.39 4.78 1omsA1 THR 91 HB -0.03 -0.09 0.20 -0.04 4.32 4.36 1omsA1 THR 91 HG23 0.01 -0.00 -0.18 -0.04 1.22 1.01 1omsA1 TYR 92 H 0.20 0.18 0.15 -0.55 8.29 8.27 1omsA1 TYR 92 HA 0.02 0.25 0.91 -0.75 4.56 4.99 1omsA1 TYR 92 HB2 -0.02 -0.03 0.19 -0.04 3.06 3.16 1omsA1 TYR 92 HB3 0.00 0.02 0.02 -0.04 2.98 2.98 1omsA1 TYR 92 HD2 -0.04 0.01 -0.03 -0.04 7.15 7.06 1omsA1 TYR 92 HE2 -0.03 0.00 -0.03 -0.04 6.85 6.75 1omsA1 VAL 93 H 0.12 0.76 0.27 -0.55 8.24 8.84 1omsA1 VAL 93 HA 0.09 0.21 0.94 -0.75 4.13 4.61 1omsA1 VAL 93 HB 0.03 -0.12 0.17 -0.04 2.12 2.16 1omsA1 VAL 93 HG13 0.03 0.01 -0.06 -0.04 0.97 0.91 1omsA1 VAL 93 HG23 0.02 0.01 -0.19 -0.04 0.95 0.75 1omsA1 PRO 94 HA 0.19 0.00 0.62 -0.51 4.44 4.74 1omsA1 PRO 94 HB2 0.35 0.15 0.05 -0.04 2.28 2.79 1omsA1 PRO 94 HB3 0.26 -0.00 0.07 -0.04 2.02 2.31 1omsA1 PRO 94 HG2 0.12 0.02 0.07 -0.04 2.03 2.19 1omsA1 PRO 94 HG3 0.11 0.01 0.06 -0.04 2.03 2.16 1omsA1 PRO 94 HD2 0.10 0.09 0.24 -0.04 3.68 4.07 1omsA1 PRO 94 HD3 0.14 0.18 -0.09 -0.04 3.65 3.83 1omsA1 GLY 95 H -0.15 0.30 0.32 -0.55 8.43 8.35 1omsA1 GLY 95 HA2 0.03 0.12 0.77 -0.51 4.01 4.42 1omsA1 GLY 95 HA3 -0.06 0.05 0.43 -0.51 4.01 3.91 1omsA1 GLU 96 H 0.07 0.08 0.16 -0.55 8.60 8.36 1omsA1 GLU 96 HA 0.17 0.11 0.59 -0.75 4.29 4.41 1omsA1 GLU 96 HB2 0.07 0.01 0.08 -0.04 2.09 2.21 1omsA1 GLU 96 HB3 0.06 -0.04 0.14 -0.04 1.99 2.12 1omsA1 GLU 96 HG2 0.06 -0.04 -0.58 -0.04 2.34 1.73 1omsA1 GLU 96 HG3 0.07 0.05 -0.08 -0.04 2.34 2.33 1omsA1 TYR 97 H 0.27 0.16 0.17 -0.55 8.29 8.34 1omsA1 TYR 97 HA 0.34 0.18 0.87 -0.75 4.56 5.19 1omsA1 TYR 97 HB2 -0.22 0.06 0.02 -0.04 3.06 2.88 1omsA1 TYR 97 HB3 -0.03 -0.03 0.12 -0.04 2.98 3.00 1omsA1 TYR 97 HD2 -0.11 0.01 -0.08 -0.04 7.15 6.93 1omsA1 TYR 97 HE2 -0.04 0.01 -0.09 -0.04 6.85 6.69 1omsA1 LYS 98 H -0.39 0.32 0.07 -0.55 8.42 7.87 1omsA1 LYS 98 HA -0.28 0.13 0.90 -0.75 4.32 4.33 1omsA1 LYS 98 HB2 -0.12 0.02 0.07 -0.04 1.87 1.79 1omsA1 LYS 98 HB3 -0.13 0.04 -0.02 -0.04 1.79 1.64 1omsA1 LYS 98 HG2 -0.06 0.03 -0.10 -0.04 1.46 1.29 1omsA1 LYS 98 HG3 -0.03 -0.02 -0.45 -0.04 1.46 0.92 1omsA1 LYS 98 HD2 -0.03 -0.00 -0.04 -0.04 1.69 1.57 1omsA1 LYS 98 HD3 -0.01 -0.01 -0.06 -0.04 1.68 1.55 1omsA1 LYS 98 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1omsA1 LYS 98 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1omsA1 LEU 99 H -0.29 0.16 0.07 -0.55 8.37 7.76 1omsA1 LEU 99 HA -0.21 -0.01 0.35 -0.75 4.35 3.72 1omsA1 LEU 99 HB2 -0.03 0.03 0.12 -0.04 1.64 1.72 1omsA1 LEU 99 HB3 -0.06 0.01 0.12 -0.04 1.64 1.67 1omsA1 LEU 99 HG 0.01 0.02 -0.18 -0.04 1.64 1.45 1omsA1 LEU 99 HD13 0.12 -0.01 0.00 -0.04 0.93 1.00 1omsA1 LEU 99 HD23 0.01 0.00 -0.02 -0.04 0.89 0.85 1omsA1 GLY 100 H 0.05 0.11 0.19 -0.55 8.43 8.23 1omsA1 GLY 100 HA2 0.04 -0.04 0.36 -0.51 4.01 3.86 1omsA1 GLY 100 HA3 -0.00 0.09 0.52 -0.51 4.01 4.11 1omsA1 GLU 101 H -0.11 0.63 -0.10 -0.55 8.60 8.47 1omsA1 GLU 101 HA 0.02 0.08 0.95 -0.75 4.29 4.58 1omsA1 GLU 101 HB2 -0.07 0.07 0.06 -0.04 2.09 2.12 1omsA1 GLU 101 HB3 -0.00 -0.05 0.12 -0.04 1.99 2.01 1omsA1 GLU 101 HG2 -0.02 -0.00 -0.17 -0.04 2.34 2.10 1omsA1 GLU 101 HG3 -0.07 0.11 -0.28 -0.04 2.34 2.06 1omsA1 ASP 102 H 0.05 0.06 0.19 -0.55 8.40 8.15 1omsA1 ASP 102 HA 0.14 0.08 0.43 -0.75 4.63 4.52 1omsA1 ASP 102 HB2 0.06 -0.02 0.07 -0.04 2.71 2.78 1omsA1 ASP 102 HB3 0.08 0.10 -0.07 -0.04 2.70 2.76 1omsA1 PHE 103 H 0.28 0.44 0.29 -0.55 8.34 8.79 1omsA1 PHE 103 HA 0.14 0.21 1.05 -0.75 4.62 5.27 1omsA1 PHE 103 HB2 0.31 0.04 -0.01 -0.04 3.15 3.45 1omsA1 PHE 103 HB3 0.18 -0.06 0.14 -0.04 3.06 3.27 1omsA1 PHE 103 HD2 0.20 0.00 -0.07 -0.04 7.28 7.37 1omsA1 PHE 103 HE2 0.01 0.08 -0.28 -0.04 7.38 7.14 1omsA1 PHE 103 HZ 0.05 -0.02 -0.02 -0.04 7.32 7.29 1omsA1 THR 104 H -0.38 0.22 0.20 -0.55 8.28 7.78 1omsA1 THR 104 HA -0.16 0.42 1.24 -0.75 4.39 5.14 1omsA1 THR 104 HB -0.14 -0.06 0.10 -0.04 4.32 4.19 1omsA1 THR 104 HG23 -0.12 0.02 -0.12 -0.04 1.22 0.96 1omsA1 TYR 105 H -0.33 0.68 0.45 -0.55 8.29 8.53 1omsA1 TYR 105 HA -0.17 0.14 0.68 -0.75 4.56 4.46 1omsA1 TYR 105 HB2 0.04 0.02 -0.04 -0.04 3.06 3.04 1omsA1 TYR 105 HB3 -0.29 -0.03 -0.18 -0.04 2.98 2.44 1omsA1 TYR 105 HD2 0.04 0.04 -0.28 -0.04 7.15 6.91 1omsA1 TYR 105 HE2 0.20 -0.03 -0.20 -0.04 6.85 6.78 1omsA1 SER 106 H 0.14 0.57 0.28 -0.55 8.46 8.90 1omsA1 SER 106 HA -0.13 0.35 1.16 -0.75 4.49 5.12 1omsA1 SER 106 HB2 -0.00 0.03 0.09 -0.04 3.95 4.03 1omsA1 SER 106 HB3 -0.04 -0.04 -0.02 -0.04 3.93 3.79 1omsA1 VAL 107 H -0.04 0.34 0.26 -0.55 8.24 8.25 1omsA1 VAL 107 HA -0.27 0.33 0.94 -0.75 4.13 4.39 1omsA1 VAL 107 HB -0.14 -0.05 0.14 -0.04 2.12 2.04 1omsA1 VAL 107 HG13 -1.38 0.00 -0.15 -0.04 0.97 -0.60 1omsA1 VAL 107 HG23 -0.21 0.01 -0.23 -0.04 0.95 0.48 1omsA1 GLU 108 H -0.10 0.63 0.38 -0.55 8.60 8.96 1omsA1 GLU 108 HA -0.17 0.39 1.17 -0.75 4.29 4.94 1omsA1 GLU 108 HB2 -0.05 -0.05 0.14 -0.04 2.09 2.09 1omsA1 GLU 108 HB3 -0.09 0.02 0.12 -0.04 1.99 2.00 1omsA1 GLU 108 HG2 -0.08 -0.00 -0.07 -0.04 2.34 2.15 1omsA1 GLU 108 HG3 -0.05 -0.01 -0.06 -0.04 2.34 2.18 1omsA1 PHE 109 H -0.40 0.60 0.43 -0.55 8.34 8.42 1omsA1 PHE 109 HA -0.04 0.10 0.49 -0.75 4.62 4.42 1omsA1 PHE 109 HB2 0.03 -0.06 0.08 -0.04 3.15 3.16 1omsA1 PHE 109 HB3 -0.05 0.10 -0.15 -0.04 3.06 2.92 1omsA1 PHE 109 HD2 0.00 0.06 -0.53 -0.04 7.28 6.76 1omsA1 PHE 109 HE2 0.19 0.01 -0.25 -0.04 7.38 7.29 1omsA1 PHE 109 HZ 0.10 0.02 -0.21 -0.04 7.32 7.18 1omsA1 GLU 110 H 0.20 0.06 0.18 -0.55 8.60 8.50 1omsA1 GLU 110 HA -0.03 0.30 0.90 -0.75 4.29 4.70 1omsA1 GLU 110 HB2 -0.01 -0.09 0.01 -0.04 2.09 1.96 1omsA1 GLU 110 HB3 -0.03 0.12 0.01 -0.04 1.99 2.05 1omsA1 GLU 110 HG2 -0.04 0.01 -0.22 -0.04 2.34 2.05 1omsA1 GLU 110 HG3 -0.01 -0.06 -0.13 -0.04 2.34 2.11 1omsA1 VAL 111 H 0.03 0.33 0.15 -0.55 8.24 8.20 1omsA1 VAL 111 HA 0.16 0.25 0.90 -0.75 4.13 4.68 1omsA1 VAL 111 HB 0.09 -0.02 0.02 -0.04 2.12 2.17 1omsA1 VAL 111 HG13 0.15 0.09 0.04 -0.04 0.97 1.22 1omsA1 VAL 111 HG23 0.25 0.02 -0.23 -0.04 0.95 0.95 1omsA1 TYR 112 H 0.35 0.21 0.11 -0.55 8.29 8.41 1omsA1 TYR 112 HA 0.03 0.08 0.54 -0.75 4.56 4.46 1omsA1 TYR 112 HB2 0.02 -0.02 0.11 -0.04 3.06 3.13 1omsA1 TYR 112 HB3 0.02 0.07 0.02 -0.04 2.98 3.05 1omsA1 TYR 112 HD2 0.03 0.02 0.01 -0.04 7.15 7.17 1omsA1 TYR 112 HE2 0.02 0.12 0.06 -0.04 6.85 7.00 1omsA1 PRO 113 HA 0.05 -0.00 0.44 -0.51 4.44 4.42 1omsA1 PRO 113 HB2 0.05 -0.01 0.06 -0.04 2.28 2.34 1omsA1 PRO 113 HB3 0.03 0.02 0.10 -0.04 2.02 2.13 1omsA1 PRO 113 HG2 0.03 0.00 0.09 -0.04 2.03 2.11 1omsA1 PRO 113 HG3 0.02 0.04 0.10 -0.04 2.03 2.15 1omsA1 PRO 113 HD2 0.11 0.06 0.22 -0.04 3.68 4.02 1omsA1 PRO 113 HD3 0.01 0.19 0.30 -0.04 3.65 4.11 1omsA1 GLU 114 H 0.04 0.16 0.23 -0.55 8.60 8.48 1omsA1 GLU 114 HA 0.03 0.16 0.74 -0.75 4.29 4.47 1omsA1 GLU 114 HB2 0.03 0.02 0.03 -0.04 2.09 2.13 1omsA1 GLU 114 HB3 0.02 -0.15 0.12 -0.04 1.99 1.94 1omsA1 GLU 114 HG2 0.03 0.01 0.01 -0.04 2.34 2.36 1omsA1 GLU 114 HG3 0.06 0.21 -0.29 -0.04 2.34 2.28 1omsA1 VAL 115 H 0.02 0.12 0.06 -0.55 8.24 7.88 1omsA1 VAL 115 HA 0.01 0.26 0.79 -0.75 4.13 4.44 1omsA1 VAL 115 HB 0.01 0.01 0.05 -0.04 2.12 2.15 1omsA1 VAL 115 HG13 0.01 0.01 0.04 -0.04 0.97 0.98 1omsA1 VAL 115 HG23 0.01 0.01 -0.25 -0.04 0.95 0.69