============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 11 0.840 -5.065 -11.371 1.448 -99.200 -91.000 TYR 66 0.840 2.680 6.838 8.933 -99.200 -91.000 PHE 69 1.000 -4.692 5.330 0.822 -99.200 -91.000 PHE 76 1.000 4.909 -2.065 -6.487 -99.200 -91.000 TYR 100 0.840 0.230 9.859 -4.757 -99.200 -91.000 HIS 101 0.900 1.040 2.941 -3.924 -99.200 -91.000 TYR 153 0.840 -8.025 1.920 3.206 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nyoA12 GLY 1 HA2 -0.00 -0.09 0.24 -0.51 4.01 3.65 1nyoA12 GLY 1 HA3 -0.00 -0.03 0.18 -0.51 4.01 3.65 1nyoA12 ASP 2 H 0.00 0.03 0.12 -0.55 8.40 8.01 1nyoA12 ASP 2 HA 0.01 0.15 0.68 -0.75 4.63 4.71 1nyoA12 ASP 2 HB2 0.00 -0.04 0.13 -0.04 2.71 2.76 1nyoA12 ASP 2 HB3 0.01 0.04 -0.02 -0.04 2.70 2.69 1nyoA12 LEU 3 H 0.01 0.10 0.15 -0.55 8.37 8.08 1nyoA12 LEU 3 HA -0.01 0.23 0.92 -0.75 4.35 4.74 1nyoA12 LEU 3 HB2 0.01 -0.02 0.01 -0.04 1.64 1.59 1nyoA12 LEU 3 HB3 -0.02 0.03 0.16 -0.04 1.64 1.77 1nyoA12 LEU 3 HG -0.01 -0.05 -0.10 -0.04 1.64 1.44 1nyoA12 LEU 3 HD13 -0.03 0.04 -0.09 -0.04 0.93 0.82 1nyoA12 LEU 3 HD23 0.01 0.01 -0.17 -0.04 0.89 0.70 1nyoA12 VAL 4 H -0.01 0.41 0.25 -0.55 8.24 8.35 1nyoA12 VAL 4 HA 0.02 0.17 1.02 -0.75 4.13 4.59 1nyoA12 VAL 4 HB 0.03 -0.01 0.09 -0.04 2.12 2.19 1nyoA12 VAL 4 HG13 0.02 -0.01 -0.20 -0.04 0.97 0.75 1nyoA12 VAL 4 HG23 0.06 0.01 0.08 -0.04 0.95 1.05 1nyoA12 GLY 5 H 0.02 0.11 0.09 -0.55 8.43 8.10 1nyoA12 GLY 5 HA2 0.02 0.03 0.36 -0.51 4.01 3.91 1nyoA12 GLY 5 HA3 0.02 0.28 0.78 -0.51 4.01 4.57 1nyoA12 PRO 6 HA 0.02 0.14 0.65 -0.51 4.44 4.74 1nyoA12 PRO 6 HB2 0.02 -0.01 0.11 -0.04 2.28 2.36 1nyoA12 PRO 6 HB3 0.02 0.10 0.18 -0.04 2.02 2.27 1nyoA12 PRO 6 HG2 0.02 -0.07 0.19 -0.04 2.03 2.13 1nyoA12 PRO 6 HG3 0.01 0.09 0.16 -0.04 2.03 2.26 1nyoA12 PRO 6 HD2 0.02 0.28 0.49 -0.04 3.68 4.43 1nyoA12 PRO 6 HD3 0.02 0.08 0.27 -0.04 3.65 3.98 1nyoA12 GLY 7 H 0.02 0.22 0.17 -0.55 8.43 8.29 1nyoA12 GLY 7 HA2 0.05 0.00 0.36 -0.51 4.01 3.91 1nyoA12 GLY 7 HA3 0.02 0.04 0.24 -0.51 4.01 3.80 1nyoA12 CYS 8 H 0.01 0.39 -0.61 -0.55 8.50 7.75 1nyoA12 CYS 8 HA 0.07 -0.03 0.19 -0.75 4.58 4.06 1nyoA12 CYS 8 HB2 0.01 0.05 -0.06 -0.04 2.97 2.93 1nyoA12 CYS 8 HB3 0.03 0.12 -0.24 -0.04 2.97 2.84 1nyoA12 ALA 9 H 0.05 0.78 -0.59 -0.55 8.40 8.09 1nyoA12 ALA 9 HA 0.04 0.08 0.54 -0.75 4.34 4.25 1nyoA12 ALA 9 HB3 0.03 -0.03 0.16 -0.04 1.41 1.52 1nyoA12 GLU 10 H 0.05 0.15 0.08 -0.55 8.60 8.33 1nyoA12 GLU 10 HA 0.03 0.03 0.33 -0.75 4.29 3.93 1nyoA12 GLU 10 HB2 0.04 -0.02 0.13 -0.04 2.09 2.20 1nyoA12 GLU 10 HB3 0.06 -0.01 0.03 -0.04 1.99 2.03 1nyoA12 GLU 10 HG2 0.03 -0.00 -0.02 -0.04 2.34 2.31 1nyoA12 GLU 10 HG3 0.02 0.02 0.05 -0.04 2.34 2.39 1nyoA12 TYR 11 H 0.17 0.67 -0.11 -0.55 8.29 8.47 1nyoA12 TYR 11 HA 0.00 -0.06 0.28 -0.75 4.56 4.03 1nyoA12 TYR 11 HB2 0.00 -0.13 -0.12 -0.04 3.06 2.77 1nyoA12 TYR 11 HB3 -0.00 0.09 -0.07 -0.04 2.98 2.95 1nyoA12 TYR 11 HD2 -0.01 -0.00 -0.04 -0.04 7.15 7.06 1nyoA12 TYR 11 HE2 -0.01 -0.08 -0.07 -0.04 6.85 6.64 1nyoA12 ALA 12 H 0.10 0.36 -0.22 -0.55 8.40 8.09 1nyoA12 ALA 12 HA -0.30 0.25 0.24 -0.75 4.34 3.77 1nyoA12 ALA 12 HB3 -0.01 0.05 0.13 -0.04 1.41 1.53 1nyoA12 ALA 13 H -0.03 0.38 -0.31 -0.55 8.40 7.89 1nyoA12 ALA 13 HA -0.04 -0.07 0.31 -0.75 4.34 3.79 1nyoA12 ALA 13 HB3 -0.01 -0.05 0.09 -0.04 1.41 1.40 1nyoA12 ALA 14 H -0.08 0.53 -0.20 -0.55 8.40 8.10 1nyoA12 ALA 14 HA -0.05 -0.01 0.60 -0.75 4.34 4.12 1nyoA12 ALA 14 HB3 -0.04 -0.06 0.07 -0.04 1.41 1.34 1nyoA12 ASN 15 H -0.34 0.67 0.01 -0.55 8.53 8.33 1nyoA12 ASN 15 HA -0.15 0.17 0.96 -0.75 4.76 4.99 1nyoA12 ASN 15 HB2 -0.77 -0.04 0.09 -0.04 2.88 2.12 1nyoA12 ASN 15 HB3 -0.23 -0.04 -0.11 -0.04 2.79 2.37 1nyoA12 ASN 15 HD21 -0.31 0.05 -0.06 -0.04 7.03 6.67 1nyoA12 ASN 15 HD22 -0.02 -0.07 -0.09 -0.04 7.74 7.52 1nyoA12 PRO 16 HA -0.10 0.05 0.59 -0.51 4.44 4.48 1nyoA12 PRO 16 HB2 -0.05 -0.08 0.01 -0.04 2.28 2.13 1nyoA12 PRO 16 HB3 -0.05 0.03 0.03 -0.04 2.02 1.98 1nyoA12 PRO 16 HG2 -0.05 -0.09 0.12 -0.04 2.03 1.97 1nyoA12 PRO 16 HG3 -0.05 0.09 0.05 -0.04 2.03 2.07 1nyoA12 PRO 16 HD2 -0.08 0.03 0.18 -0.04 3.68 3.78 1nyoA12 PRO 16 HD3 -0.09 0.36 -0.46 -0.04 3.65 3.42 1nyoA12 THR 17 H -0.06 0.25 0.10 -0.55 8.28 8.02 1nyoA12 THR 17 HA -0.04 0.13 0.87 -0.75 4.39 4.59 1nyoA12 THR 17 HB -0.02 -0.03 0.03 -0.04 4.32 4.26 1nyoA12 THR 17 HG23 -0.03 0.02 -0.17 -0.04 1.22 1.01 1nyoA12 GLY 18 H -0.02 0.18 0.14 -0.55 8.43 8.18 1nyoA12 GLY 18 HA2 -0.02 0.06 0.26 -0.51 4.01 3.81 1nyoA12 GLY 18 HA3 -0.02 0.23 0.75 -0.51 4.01 4.45 1nyoA12 PRO 19 HA 0.00 0.09 0.55 -0.51 4.44 4.58 1nyoA12 PRO 19 HB2 0.01 0.07 -0.06 -0.04 2.28 2.25 1nyoA12 PRO 19 HB3 0.00 0.05 0.06 -0.04 2.02 2.09 1nyoA12 PRO 19 HG2 0.00 0.10 0.05 -0.04 2.03 2.13 1nyoA12 PRO 19 HG3 -0.00 0.05 0.06 -0.04 2.03 2.09 1nyoA12 PRO 19 HD2 -0.01 0.15 0.18 -0.04 3.68 3.96 1nyoA12 PRO 19 HD3 -0.01 0.12 0.19 -0.04 3.65 3.92 1nyoA12 ALA 20 H 0.00 0.15 -0.28 -0.55 8.40 7.72 1nyoA12 ALA 20 HA 0.07 0.14 0.30 -0.75 4.34 4.09 1nyoA12 ALA 20 HB3 0.04 0.09 0.02 -0.04 1.41 1.52 1nyoA12 SER 21 H 0.03 0.23 -0.95 -0.55 8.46 7.22 1nyoA12 SER 21 HA 0.04 0.37 0.82 -0.75 4.49 4.97 1nyoA12 SER 21 HB2 -0.01 0.06 0.14 -0.04 3.95 4.10 1nyoA12 SER 21 HB3 -0.04 0.05 -0.37 -0.04 3.93 3.54 1nyoA12 VAL 22 H 0.05 0.27 0.14 -0.55 8.24 8.15 1nyoA12 VAL 22 HA 0.03 0.13 0.40 -0.75 4.13 3.94 1nyoA12 VAL 22 HB 0.02 0.02 0.08 -0.04 2.12 2.20 1nyoA12 VAL 22 HG13 -0.02 0.03 0.04 -0.04 0.97 0.98 1nyoA12 VAL 22 HG23 0.08 0.01 0.01 -0.04 0.95 1.02 1nyoA12 GLN 23 H 0.01 -0.03 -0.20 -0.55 8.47 7.70 1nyoA12 GLN 23 HA -0.00 0.33 0.89 -0.75 4.36 4.82 1nyoA12 GLN 23 HB2 -0.00 0.05 0.04 -0.04 2.15 2.20 1nyoA12 GLN 23 HB3 -0.00 -0.03 0.09 -0.04 2.02 2.03 1nyoA12 GLN 23 HG2 -0.01 -0.03 -0.12 -0.04 2.40 2.20 1nyoA12 GLN 23 HG3 -0.01 0.05 0.07 -0.04 2.39 2.47 1nyoA12 GLN 23 HE21 -0.01 0.04 0.00 -0.04 6.97 6.97 1nyoA12 GLN 23 HE22 -0.01 0.00 -0.00 -0.04 7.69 7.64 1nyoA12 GLY 24 H 0.00 0.04 -0.01 -0.55 8.43 7.92 1nyoA12 GLY 24 HA2 -0.00 -0.01 0.35 -0.51 4.01 3.84 1nyoA12 GLY 24 HA3 0.00 0.16 0.52 -0.51 4.01 4.18 1nyoA12 MET 25 H 0.01 0.13 -0.84 -0.55 8.47 7.22 1nyoA12 MET 25 HA 0.01 0.09 0.67 -0.75 4.52 4.53 1nyoA12 MET 25 HB2 0.00 -0.13 0.06 -0.04 2.15 2.04 1nyoA12 MET 25 HB3 0.02 0.08 0.08 -0.04 2.03 2.17 1nyoA12 MET 25 HG2 0.01 -0.04 -0.21 -0.04 2.63 2.35 1nyoA12 MET 25 HG3 -0.01 0.06 -0.44 -0.04 2.56 2.13 1nyoA12 MET 25 HE3 0.02 0.00 -0.17 -0.04 2.10 1.91 1nyoA12 SER 26 H -0.00 0.56 -0.26 -0.55 8.46 8.22 1nyoA12 SER 26 HA -0.01 -0.10 0.27 -0.75 4.49 3.90 1nyoA12 SER 26 HB2 -0.01 0.16 0.24 -0.04 3.95 4.30 1nyoA12 SER 26 HB3 -0.01 -0.01 0.25 -0.04 3.93 4.12 1nyoA12 GLN 27 H -0.01 0.29 -0.05 -0.55 8.47 8.16 1nyoA12 GLN 27 HA -0.01 0.01 0.26 -0.75 4.36 3.87 1nyoA12 GLN 27 HB2 -0.00 0.08 -0.00 -0.04 2.15 2.18 1nyoA12 GLN 27 HB3 -0.01 -0.04 -0.02 -0.04 2.02 1.91 1nyoA12 GLN 27 HG2 -0.01 -0.01 0.02 -0.04 2.40 2.36 1nyoA12 GLN 27 HG3 -0.01 0.02 0.01 -0.04 2.39 2.37 1nyoA12 GLN 27 HE21 -0.00 0.03 -0.12 -0.04 6.97 6.83 1nyoA12 GLN 27 HE22 -0.01 -0.05 -0.06 -0.04 7.69 7.53 1nyoA12 ASP 28 H -0.01 0.09 -1.19 -0.55 8.40 6.74 1nyoA12 ASP 28 HA -0.01 0.17 0.84 -0.75 4.63 4.88 1nyoA12 ASP 28 HB2 -0.00 0.11 -0.16 -0.04 2.71 2.62 1nyoA12 ASP 28 HB3 -0.00 -0.16 -0.14 -0.04 2.70 2.36 1nyoA12 PRO 29 HA -0.02 0.13 0.54 -0.51 4.44 4.58 1nyoA12 PRO 29 HB2 -0.03 -0.11 0.01 -0.04 2.28 2.11 1nyoA12 PRO 29 HB3 -0.03 0.17 0.08 -0.04 2.02 2.20 1nyoA12 PRO 29 HG2 -0.01 -0.14 0.07 -0.04 2.03 1.90 1nyoA12 PRO 29 HG3 -0.02 0.16 0.07 -0.04 2.03 2.20 1nyoA12 PRO 29 HD2 -0.01 -0.04 0.17 -0.04 3.68 3.76 1nyoA12 PRO 29 HD3 -0.01 0.27 0.20 -0.04 3.65 4.06 1nyoA12 VAL 30 H -0.03 0.18 0.11 -0.55 8.24 7.96 1nyoA12 VAL 30 HA 0.00 0.12 0.31 -0.75 4.13 3.81 1nyoA12 VAL 30 HB -0.00 -0.03 0.08 -0.04 2.12 2.12 1nyoA12 VAL 30 HG13 -0.01 0.03 -0.20 -0.04 0.97 0.75 1nyoA12 VAL 30 HG23 0.08 0.01 -0.01 -0.04 0.95 0.99 1nyoA12 ALA 31 H -0.01 -0.01 -0.85 -0.55 8.40 6.98 1nyoA12 ALA 31 HA 0.02 0.05 0.35 -0.75 4.34 4.01 1nyoA12 ALA 31 HB3 0.00 0.02 0.03 -0.04 1.41 1.42 1nyoA12 VAL 32 H -0.00 0.14 0.04 -0.55 8.24 7.86 1nyoA12 VAL 32 HA 0.00 -0.02 0.30 -0.75 4.13 3.66 1nyoA12 VAL 32 HB -0.00 0.06 0.03 -0.04 2.12 2.16 1nyoA12 VAL 32 HG13 -0.00 0.02 -0.09 -0.04 0.97 0.85 1nyoA12 VAL 32 HG23 -0.00 -0.00 0.06 -0.04 0.95 0.96 1nyoA12 ALA 33 H -0.00 0.64 -0.61 -0.55 8.40 7.88 1nyoA12 ALA 33 HA 0.00 0.00 0.29 -0.75 4.34 3.88 1nyoA12 ALA 33 HB3 -0.00 -0.01 -0.23 -0.04 1.41 1.12 1nyoA12 ALA 34 H 0.01 0.97 -0.25 -0.55 8.40 8.58 1nyoA12 ALA 34 HA 0.00 0.05 0.68 -0.75 4.34 4.32 1nyoA12 ALA 34 HB3 0.01 -0.02 0.08 -0.04 1.41 1.44 1nyoA12 SER 35 H 0.01 0.30 -0.10 -0.55 8.46 8.13 1nyoA12 SER 35 HA 0.00 -0.09 0.21 -0.75 4.49 3.85 1nyoA12 SER 35 HB2 0.00 -0.12 -0.07 -0.04 3.95 3.72 1nyoA12 SER 35 HB3 0.00 0.09 0.00 -0.04 3.93 3.98 1nyoA12 ASN 36 H 0.01 0.32 -0.93 -0.55 8.53 7.39 1nyoA12 ASN 36 HA 0.01 0.03 0.39 -0.75 4.76 4.44 1nyoA12 ASN 36 HB2 0.03 0.15 -0.09 -0.04 2.88 2.92 1nyoA12 ASN 36 HB3 0.02 -0.26 -0.63 -0.04 2.79 1.88 1nyoA12 ASN 36 HD21 0.01 -0.06 -0.20 -0.04 7.03 6.74 1nyoA12 ASN 36 HD22 0.00 -0.10 -0.20 -0.04 7.74 7.40 1nyoA12 ASN 37 H 0.03 0.32 -0.11 -0.55 8.53 8.22 1nyoA12 ASN 37 HA 0.12 0.15 0.24 -0.75 4.76 4.52 1nyoA12 ASN 37 HB2 0.02 0.18 0.20 -0.04 2.88 3.24 1nyoA12 ASN 37 HB3 0.01 -0.38 0.07 -0.04 2.79 2.44 1nyoA12 ASN 37 HD21 -0.41 0.08 -0.06 -0.04 7.03 6.60 1nyoA12 ASN 37 HD22 0.10 -0.30 -0.01 -0.04 7.74 7.49 1nyoA12 PRO 38 HA 0.04 0.15 0.50 -0.51 4.44 4.62 1nyoA12 PRO 38 HB2 0.06 -0.00 0.10 -0.04 2.28 2.40 1nyoA12 PRO 38 HB3 0.04 0.09 0.13 -0.04 2.02 2.24 1nyoA12 PRO 38 HG2 0.17 0.01 0.02 -0.04 2.03 2.18 1nyoA12 PRO 38 HG3 0.06 0.11 0.07 -0.04 2.03 2.24 1nyoA12 PRO 38 HD2 0.33 0.06 0.17 -0.04 3.68 4.20 1nyoA12 PRO 38 HD3 0.13 0.25 0.24 -0.04 3.65 4.23 1nyoA12 GLU 39 H 0.05 0.05 -0.63 -0.55 8.60 7.52 1nyoA12 GLU 39 HA 0.03 0.22 0.95 -0.75 4.29 4.74 1nyoA12 GLU 39 HB2 -0.08 0.07 -0.04 -0.04 2.09 2.00 1nyoA12 GLU 39 HB3 -0.01 -0.16 0.16 -0.04 1.99 1.94 1nyoA12 GLU 39 HG2 0.08 0.07 -0.48 -0.04 2.34 1.97 1nyoA12 GLU 39 HG3 0.05 0.09 -0.10 -0.04 2.34 2.34 1nyoA12 LEU 40 H 0.01 0.32 -0.15 -0.55 8.37 8.00 1nyoA12 LEU 40 HA 0.02 0.20 0.88 -0.75 4.35 4.70 1nyoA12 LEU 40 HB2 0.00 0.49 0.11 -0.04 1.64 2.20 1nyoA12 LEU 40 HB3 0.01 -0.10 0.00 -0.04 1.64 1.51 1nyoA12 LEU 40 HG -0.04 -0.12 -0.19 -0.04 1.64 1.26 1nyoA12 LEU 40 HD13 -0.02 0.03 0.01 -0.04 0.93 0.91 1nyoA12 LEU 40 HD23 -0.00 -0.01 -0.23 -0.04 0.89 0.62 1nyoA12 THR 41 H 0.00 0.50 0.08 -0.55 8.28 8.31 1nyoA12 THR 41 HA -0.02 0.03 0.25 -0.75 4.39 3.90 1nyoA12 THR 41 HB -0.02 0.00 -0.11 -0.04 4.32 4.15 1nyoA12 THR 41 HG23 0.00 0.05 -0.07 -0.04 1.22 1.16 1nyoA12 THR 42 H -0.05 -0.01 -0.94 -0.55 8.28 6.73 1nyoA12 THR 42 HA -0.16 0.12 0.36 -0.75 4.39 3.96 1nyoA12 THR 42 HB -0.08 -0.02 -0.16 -0.04 4.32 4.03 1nyoA12 THR 42 HG23 -0.55 0.01 -0.20 -0.04 1.22 0.44 1nyoA12 LEU 43 H -0.09 0.15 -0.05 -0.55 8.37 7.83 1nyoA12 LEU 43 HA -0.29 0.05 0.42 -0.75 4.35 3.77 1nyoA12 LEU 43 HB2 0.28 0.03 0.11 -0.04 1.64 2.01 1nyoA12 LEU 43 HB3 0.11 0.10 0.19 -0.04 1.64 2.00 1nyoA12 LEU 43 HG 0.04 -0.03 -0.47 -0.04 1.64 1.13 1nyoA12 LEU 43 HD13 0.06 -0.02 -0.04 -0.04 0.93 0.89 1nyoA12 LEU 43 HD23 0.04 -0.01 -0.00 -0.04 0.89 0.88 1nyoA12 THR 44 H -0.02 0.58 -0.13 -0.55 8.28 8.16 1nyoA12 THR 44 HA 0.01 -0.06 0.25 -0.75 4.39 3.84 1nyoA12 THR 44 HB -0.02 0.09 -0.19 -0.04 4.32 4.16 1nyoA12 THR 44 HG23 0.00 -0.02 -0.17 -0.04 1.22 0.99 1nyoA12 ALA 45 H -0.06 0.57 -0.39 -0.55 8.40 7.98 1nyoA12 ALA 45 HA -0.03 -0.13 0.29 -0.75 4.34 3.71 1nyoA12 ALA 45 HB3 -0.07 0.07 -0.03 -0.04 1.41 1.34 1nyoA12 ALA 46 H -0.10 0.44 -0.61 -0.55 8.40 7.58 1nyoA12 ALA 46 HA -0.05 -0.08 0.37 -0.75 4.34 3.83 1nyoA12 ALA 46 HB3 -0.08 0.00 0.12 -0.04 1.41 1.41 1nyoA12 LEU 47 H 0.00 0.38 0.05 -0.55 8.37 8.26 1nyoA12 LEU 47 HA 0.04 -0.03 0.29 -0.75 4.35 3.89 1nyoA12 LEU 47 HB2 0.05 -0.17 -0.05 -0.04 1.64 1.42 1nyoA12 LEU 47 HB3 0.06 -0.01 0.02 -0.04 1.64 1.67 1nyoA12 LEU 47 HG 0.01 0.31 0.20 -0.04 1.64 2.12 1nyoA12 LEU 47 HD13 0.04 -0.02 -0.05 -0.04 0.93 0.85 1nyoA12 LEU 47 HD23 0.06 0.03 -0.23 -0.04 0.89 0.71 1nyoA12 SER 48 H 0.01 0.58 -0.02 -0.55 8.46 8.48 1nyoA12 SER 48 HA 0.01 -0.24 0.38 -0.75 4.49 3.89 1nyoA12 SER 48 HB2 0.00 -0.11 0.01 -0.04 3.95 3.81 1nyoA12 SER 48 HB3 -0.01 0.12 -0.06 -0.04 3.93 3.95 1nyoA12 GLY 49 H -0.01 0.23 0.01 -0.55 8.43 8.12 1nyoA12 GLY 49 HA2 -0.00 0.47 0.34 -0.51 4.01 4.31 1nyoA12 GLY 49 HA3 -0.00 0.05 0.56 -0.51 4.01 4.11 1nyoA12 GLN 50 H -0.01 -0.05 0.14 -0.55 8.47 8.01 1nyoA12 GLN 50 HA -0.01 0.05 0.29 -0.75 4.36 3.93 1nyoA12 GLN 50 HB2 -0.03 -0.08 0.08 -0.04 2.15 2.08 1nyoA12 GLN 50 HB3 -0.02 0.03 0.09 -0.04 2.02 2.08 1nyoA12 GLN 50 HG2 -0.01 0.01 0.04 -0.04 2.40 2.40 1nyoA12 GLN 50 HG3 -0.01 -0.08 0.04 -0.04 2.39 2.30 1nyoA12 GLN 50 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.93 1nyoA12 GLN 50 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.64 1nyoA12 LEU 51 H -0.03 0.44 -0.76 -0.55 8.37 7.47 1nyoA12 LEU 51 HA -0.03 0.18 0.88 -0.75 4.35 4.62 1nyoA12 LEU 51 HB2 -0.08 -0.17 -0.49 -0.04 1.64 0.86 1nyoA12 LEU 51 HB3 -0.07 -0.02 -0.25 -0.04 1.64 1.27 1nyoA12 LEU 51 HG -0.05 0.04 -0.01 -0.04 1.64 1.57 1nyoA12 LEU 51 HD13 -0.09 0.00 -0.11 -0.04 0.93 0.69 1nyoA12 LEU 51 HD23 -0.13 -0.01 -0.14 -0.04 0.89 0.57 1nyoA12 ASN 52 H -0.02 0.16 0.04 -0.55 8.53 8.16 1nyoA12 ASN 52 HA -0.01 0.23 0.98 -0.75 4.76 5.21 1nyoA12 ASN 52 HB2 0.01 0.06 0.29 -0.04 2.88 3.20 1nyoA12 ASN 52 HB3 0.01 -0.10 0.08 -0.04 2.79 2.74 1nyoA12 ASN 52 HD21 -0.02 0.13 -0.77 -0.04 7.03 6.34 1nyoA12 ASN 52 HD22 -0.04 -0.13 -0.24 -0.04 7.74 7.30 1nyoA12 PRO 53 HA -0.00 0.11 0.53 -0.51 4.44 4.57 1nyoA12 PRO 53 HB2 -0.00 -0.04 0.15 -0.04 2.28 2.35 1nyoA12 PRO 53 HB3 -0.00 0.01 0.06 -0.04 2.02 2.04 1nyoA12 PRO 53 HG2 -0.00 -0.01 0.00 -0.04 2.03 1.98 1nyoA12 PRO 53 HG3 -0.00 0.03 -0.01 -0.04 2.03 2.01 1nyoA12 PRO 53 HD2 -0.00 0.10 0.04 -0.04 3.68 3.77 1nyoA12 PRO 53 HD3 -0.01 0.40 -0.29 -0.04 3.65 3.71 1nyoA12 GLN 54 H 0.01 0.05 -1.08 -0.55 8.47 6.90 1nyoA12 GLN 54 HA 0.01 0.21 0.91 -0.75 4.36 4.72 1nyoA12 GLN 54 HB2 0.01 -0.06 -0.15 -0.04 2.15 1.91 1nyoA12 GLN 54 HB3 0.01 0.00 0.11 -0.04 2.02 2.10 1nyoA12 GLN 54 HG2 0.00 0.12 -0.34 -0.04 2.40 2.14 1nyoA12 GLN 54 HG3 0.00 0.01 -0.14 -0.04 2.39 2.22 1nyoA12 GLN 54 HE21 0.00 0.02 -0.01 -0.04 6.97 6.95 1nyoA12 GLN 54 HE22 0.00 -0.06 0.02 -0.04 7.69 7.61 1nyoA12 VAL 55 H 0.01 0.59 0.14 -0.55 8.24 8.43 1nyoA12 VAL 55 HA 0.02 0.09 0.70 -0.75 4.13 4.18 1nyoA12 VAL 55 HB 0.02 -0.01 -0.19 -0.04 2.12 1.90 1nyoA12 VAL 55 HG13 0.02 0.02 -0.01 -0.04 0.97 0.97 1nyoA12 VAL 55 HG23 0.03 -0.04 0.02 -0.04 0.95 0.91 1nyoA12 ASN 56 H 0.02 0.11 0.04 -0.55 8.53 8.16 1nyoA12 ASN 56 HA 0.02 0.74 1.06 -0.75 4.76 5.82 1nyoA12 ASN 56 HB2 0.01 -0.17 0.15 -0.04 2.88 2.83 1nyoA12 ASN 56 HB3 0.01 0.17 -0.00 -0.04 2.79 2.93 1nyoA12 ASN 56 HD21 0.01 0.02 -0.16 -0.04 7.03 6.86 1nyoA12 ASN 56 HD22 0.01 0.02 -0.00 -0.04 7.74 7.73 1nyoA12 LEU 57 H 0.04 0.44 -0.01 -0.55 8.37 8.29 1nyoA12 LEU 57 HA 0.06 0.19 0.61 -0.75 4.35 4.46 1nyoA12 LEU 57 HB2 0.06 -0.00 0.03 -0.04 1.64 1.69 1nyoA12 LEU 57 HB3 0.09 -0.04 -0.05 -0.04 1.64 1.60 1nyoA12 LEU 57 HG 0.07 0.04 -0.02 -0.04 1.64 1.69 1nyoA12 LEU 57 HD13 0.05 0.04 -0.15 -0.04 0.93 0.83 1nyoA12 LEU 57 HD23 0.08 0.01 -0.08 -0.04 0.89 0.85 1nyoA12 VAL 58 H 0.03 0.22 -0.26 -0.55 8.24 7.68 1nyoA12 VAL 58 HA 0.03 -0.01 0.24 -0.75 4.13 3.63 1nyoA12 VAL 58 HB 0.01 0.09 0.06 -0.04 2.12 2.24 1nyoA12 VAL 58 HG13 0.00 0.01 -0.16 -0.04 0.97 0.78 1nyoA12 VAL 58 HG23 0.01 -0.02 -0.01 -0.04 0.95 0.90 1nyoA12 ASP 59 H 0.02 0.18 -0.29 -0.55 8.40 7.76 1nyoA12 ASP 59 HA 0.00 0.04 0.24 -0.75 4.63 4.16 1nyoA12 ASP 59 HB2 0.02 0.07 0.00 -0.04 2.71 2.76 1nyoA12 ASP 59 HB3 0.02 0.06 -0.13 -0.04 2.70 2.61 1nyoA12 THR 60 H 0.05 0.15 -0.70 -0.55 8.28 7.24 1nyoA12 THR 60 HA 0.06 0.09 0.46 -0.75 4.39 4.25 1nyoA12 THR 60 HB 0.12 -0.01 0.20 -0.04 4.32 4.59 1nyoA12 THR 60 HG23 0.17 -0.02 -0.06 -0.04 1.22 1.27 1nyoA12 LEU 61 H 0.12 0.52 0.06 -0.55 8.37 8.52 1nyoA12 LEU 61 HA 0.28 -0.03 0.28 -0.75 4.35 4.13 1nyoA12 LEU 61 HB2 0.04 0.02 -0.05 -0.04 1.64 1.61 1nyoA12 LEU 61 HB3 0.10 -0.08 -0.08 -0.04 1.64 1.53 1nyoA12 LEU 61 HG 0.11 0.00 -0.32 -0.04 1.64 1.39 1nyoA12 LEU 61 HD13 0.10 -0.02 -0.16 -0.04 0.93 0.81 1nyoA12 LEU 61 HD23 0.26 -0.00 -0.10 -0.04 0.89 1.01 1nyoA12 ASN 62 H -0.05 0.52 -0.93 -0.55 8.53 7.51 1nyoA12 ASN 62 HA -0.15 -0.07 0.57 -0.75 4.76 4.35 1nyoA12 ASN 62 HB2 -0.05 0.17 0.10 -0.04 2.88 3.06 1nyoA12 ASN 62 HB3 -0.06 -0.04 0.15 -0.04 2.79 2.80 1nyoA12 ASN 62 HD21 -0.01 -0.21 -0.14 -0.04 7.03 6.63 1nyoA12 ASN 62 HD22 -0.02 0.04 -0.26 -0.04 7.74 7.46 1nyoA12 SER 63 H -0.58 0.22 -0.55 -0.55 8.46 7.00 1nyoA12 SER 63 HA -0.10 0.17 0.99 -0.75 4.49 4.79 1nyoA12 SER 63 HB2 -0.00 0.01 0.10 -0.04 3.95 4.02 1nyoA12 SER 63 HB3 -0.27 0.00 0.13 -0.04 3.93 3.74 1nyoA12 GLY 64 H -0.33 0.10 0.11 -0.55 8.43 7.77 1nyoA12 GLY 64 HA2 -0.05 0.22 0.89 -0.51 4.01 4.56 1nyoA12 GLY 64 HA3 0.06 -0.00 0.32 -0.51 4.01 3.88 1nyoA12 GLN 65 H 0.06 0.10 0.17 -0.55 8.47 8.25 1nyoA12 GLN 65 HA 0.07 0.38 0.54 -0.75 4.36 4.60 1nyoA12 GLN 65 HB2 0.08 0.01 0.24 -0.04 2.15 2.44 1nyoA12 GLN 65 HB3 0.09 -0.30 0.16 -0.04 2.02 1.94 1nyoA12 GLN 65 HG2 0.04 -0.02 0.06 -0.04 2.40 2.44 1nyoA12 GLN 65 HG3 0.03 0.07 0.12 -0.04 2.39 2.57 1nyoA12 GLN 65 HE21 0.03 -0.00 0.05 -0.04 6.97 7.00 1nyoA12 GLN 65 HE22 0.02 0.02 0.04 -0.04 7.69 7.73 1nyoA12 TYR 66 H 0.19 0.40 0.64 -0.55 8.29 8.98 1nyoA12 TYR 66 HA 0.06 0.15 1.11 -0.75 4.56 5.12 1nyoA12 TYR 66 HB2 0.03 0.04 0.25 -0.04 3.06 3.34 1nyoA12 TYR 66 HB3 0.06 -0.18 0.15 -0.04 2.98 2.96 1nyoA12 TYR 66 HD2 0.04 -0.09 -0.52 -0.04 7.15 6.54 1nyoA12 TYR 66 HE2 0.04 -0.07 -0.21 -0.04 6.85 6.56 1nyoA12 THR 67 H 0.15 0.11 0.16 -0.55 8.28 8.15 1nyoA12 THR 67 HA 0.08 -0.03 0.73 -0.75 4.39 4.41 1nyoA12 THR 67 HB 0.19 -0.03 0.11 -0.04 4.32 4.55 1nyoA12 THR 67 HG23 0.03 -0.02 -0.03 -0.04 1.22 1.15 1nyoA12 VAL 68 H 0.05 0.55 0.15 -0.55 8.24 8.45 1nyoA12 VAL 68 HA 0.15 0.11 0.54 -0.75 4.13 4.18 1nyoA12 VAL 68 HB -0.00 -0.16 0.22 -0.04 2.12 2.13 1nyoA12 VAL 68 HG13 0.08 -0.01 0.04 -0.04 0.97 1.05 1nyoA12 VAL 68 HG23 0.07 0.08 0.08 -0.04 0.95 1.13 1nyoA12 PHE 69 H 0.28 0.72 0.28 -0.55 8.34 9.07 1nyoA12 PHE 69 HA 0.15 0.11 0.89 -0.75 4.62 5.02 1nyoA12 PHE 69 HB2 -0.03 0.07 -0.17 -0.04 3.15 2.98 1nyoA12 PHE 69 HB3 -0.10 -0.05 0.15 -0.04 3.06 3.02 1nyoA12 PHE 69 HD2 -0.08 -0.01 -0.20 -0.04 7.28 6.95 1nyoA12 PHE 69 HE2 -0.22 -0.06 -0.13 -0.04 7.38 6.92 1nyoA12 PHE 69 HZ -0.28 -0.03 -0.12 -0.04 7.32 6.85 1nyoA12 ALA 70 H 0.12 0.14 -0.29 -0.55 8.40 7.82 1nyoA12 ALA 70 HA 0.15 0.19 -0.19 -0.75 4.34 3.74 1nyoA12 ALA 70 HB3 0.05 -0.01 -0.07 -0.04 1.41 1.34 1nyoA12 PRO 71 HA -0.01 0.04 0.58 -0.51 4.44 4.55 1nyoA12 PRO 71 HB2 -0.78 -0.04 -0.01 -0.04 2.28 1.41 1nyoA12 PRO 71 HB3 -0.32 0.04 -0.38 -0.04 2.02 1.32 1nyoA12 PRO 71 HG2 -0.30 -0.01 0.11 -0.04 2.03 1.78 1nyoA12 PRO 71 HG3 -1.53 0.14 0.07 -0.04 2.03 0.67 1nyoA12 PRO 71 HD2 -0.08 0.01 0.15 -0.04 3.68 3.71 1nyoA12 PRO 71 HD3 -0.66 0.31 0.14 -0.04 3.65 3.40 1nyoA12 THR 72 H 0.02 0.48 0.38 -0.55 8.28 8.62 1nyoA12 THR 72 HA 0.07 0.53 0.56 -0.75 4.39 4.80 1nyoA12 THR 72 HB 0.02 -0.11 0.26 -0.04 4.32 4.45 1nyoA12 THR 72 HG23 -0.02 0.03 0.04 -0.04 1.22 1.23 1nyoA12 ASN 73 H 0.06 0.22 0.24 -0.55 8.53 8.51 1nyoA12 ASN 73 HA 0.14 0.12 0.46 -0.75 4.76 4.72 1nyoA12 ASN 73 HB2 0.05 0.05 0.01 -0.04 2.88 2.94 1nyoA12 ASN 73 HB3 0.04 0.06 0.13 -0.04 2.79 2.99 1nyoA12 ASN 73 HD21 0.03 0.15 0.29 -0.04 7.03 7.45 1nyoA12 ASN 73 HD22 0.02 -0.06 -0.04 -0.04 7.74 7.62 1nyoA12 ALA 74 H 0.06 -0.03 -0.50 -0.55 8.40 7.37 1nyoA12 ALA 74 HA 0.04 0.25 0.69 -0.75 4.34 4.57 1nyoA12 ALA 74 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 1nyoA12 ALA 75 H 0.04 0.22 -0.34 -0.55 8.40 7.78 1nyoA12 ALA 75 HA -0.04 0.26 0.38 -0.75 4.34 4.19 1nyoA12 ALA 75 HB3 -0.15 -0.02 -0.10 -0.04 1.41 1.10 1nyoA12 PHE 76 H 0.14 0.38 -0.06 -0.55 8.34 8.25 1nyoA12 PHE 76 HA 0.01 0.05 0.37 -0.75 4.62 4.30 1nyoA12 PHE 76 HB2 -0.01 0.00 0.01 -0.04 3.15 3.11 1nyoA12 PHE 76 HB3 -0.00 0.05 -0.11 -0.04 3.06 2.95 1nyoA12 PHE 76 HD2 -0.02 0.12 -0.05 -0.04 7.28 7.28 1nyoA12 PHE 76 HE2 -0.07 0.08 0.04 -0.04 7.38 7.39 1nyoA12 PHE 76 HZ -0.14 -0.02 0.01 -0.04 7.32 7.13 1nyoA12 SER 77 H 0.13 0.05 -0.56 -0.55 8.46 7.54 1nyoA12 SER 77 HA 0.08 0.02 0.23 -0.75 4.49 4.07 1nyoA12 SER 77 HB2 0.06 0.03 0.14 -0.04 3.95 4.14 1nyoA12 SER 77 HB3 0.06 -0.07 0.09 -0.04 3.93 3.96 1nyoA12 LYS 78 H 0.04 0.08 -0.85 -0.55 8.42 7.14 1nyoA12 LYS 78 HA 0.02 -0.01 0.36 -0.75 4.32 3.94 1nyoA12 LYS 78 HB2 -0.00 0.28 0.18 -0.04 1.87 2.29 1nyoA12 LYS 78 HB3 0.00 -0.08 0.03 -0.04 1.79 1.71 1nyoA12 LYS 78 HG2 0.01 -0.07 0.04 -0.04 1.46 1.40 1nyoA12 LYS 78 HG3 0.01 -0.01 0.03 -0.04 1.46 1.45 1nyoA12 LYS 78 HD2 0.00 -0.08 0.07 -0.04 1.69 1.64 1nyoA12 LYS 78 HD3 -0.00 0.19 0.19 -0.04 1.68 2.02 1nyoA12 LYS 78 HE2 -0.01 0.06 0.16 -0.04 2.99 3.16 1nyoA12 LYS 78 HE3 -0.01 -0.01 0.11 -0.04 2.99 3.04 1nyoA12 LEU 79 H 0.02 0.08 -0.02 -0.55 8.37 7.90 1nyoA12 LEU 79 HA 0.02 -0.02 0.31 -0.75 4.35 3.91 1nyoA12 LEU 79 HB2 0.07 0.04 -0.04 -0.04 1.64 1.67 1nyoA12 LEU 79 HB3 0.04 -0.05 0.11 -0.04 1.64 1.69 1nyoA12 LEU 79 HG 0.02 -0.02 0.03 -0.04 1.64 1.62 1nyoA12 LEU 79 HD13 -0.00 -0.03 0.04 -0.04 0.93 0.90 1nyoA12 LEU 79 HD23 -0.03 0.08 0.09 -0.04 0.89 0.99 1nyoA12 PRO 80 HA 0.02 0.23 0.63 -0.51 4.44 4.81 1nyoA12 PRO 80 HB2 0.02 -0.14 0.06 -0.04 2.28 2.18 1nyoA12 PRO 80 HB3 0.02 0.12 0.15 -0.04 2.02 2.26 1nyoA12 PRO 80 HG2 0.02 -0.08 0.13 -0.04 2.03 2.06 1nyoA12 PRO 80 HG3 0.02 0.10 0.11 -0.04 2.03 2.22 1nyoA12 PRO 80 HD2 0.03 0.03 0.22 -0.04 3.68 3.92 1nyoA12 PRO 80 HD3 0.02 0.17 0.21 -0.04 3.65 4.01 1nyoA12 ALA 81 H 0.02 0.24 0.19 -0.55 8.40 8.30 1nyoA12 ALA 81 HA 0.03 0.11 0.30 -0.75 4.34 4.03 1nyoA12 ALA 81 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 1nyoA12 SER 82 H 0.02 0.06 -0.38 -0.55 8.46 7.61 1nyoA12 SER 82 HA 0.01 0.07 0.28 -0.75 4.49 4.10 1nyoA12 SER 82 HB2 0.01 -0.03 0.06 -0.04 3.95 3.95 1nyoA12 SER 82 HB3 0.02 0.02 -0.02 -0.04 3.93 3.91 1nyoA12 THR 83 H 0.03 0.22 -0.12 -0.55 8.28 7.86 1nyoA12 THR 83 HA 0.03 -0.00 0.37 -0.75 4.39 4.03 1nyoA12 THR 83 HB 0.04 0.22 0.15 -0.04 4.32 4.68 1nyoA12 THR 83 HG23 0.07 -0.01 -0.13 -0.04 1.22 1.11 1nyoA12 ILE 84 H 0.05 0.40 -0.27 -0.55 8.25 7.88 1nyoA12 ILE 84 HA 0.06 -0.04 0.38 -0.75 4.18 3.83 1nyoA12 ILE 84 HB 0.03 0.12 0.09 -0.04 1.89 2.09 1nyoA12 ILE 84 HG12 0.08 0.07 -0.22 -0.04 1.49 1.38 1nyoA12 ILE 84 HG13 0.08 0.06 -0.17 -0.04 1.21 1.13 1nyoA12 ILE 84 HG23 -0.02 -0.01 -0.12 -0.04 0.93 0.74 1nyoA12 ILE 84 HD13 0.23 -0.05 -0.08 -0.04 0.88 0.94 1nyoA12 ASP 85 H 0.02 0.88 -0.03 -0.55 8.40 8.72 1nyoA12 ASP 85 HA 0.00 0.03 0.34 -0.75 4.63 4.25 1nyoA12 ASP 85 HB2 0.01 -0.05 0.03 -0.04 2.71 2.66 1nyoA12 ASP 85 HB3 0.01 0.11 0.08 -0.04 2.70 2.86 1nyoA12 GLU 86 H 0.02 0.34 -0.85 -0.55 8.60 7.57 1nyoA12 GLU 86 HA 0.01 0.13 0.71 -0.75 4.29 4.40 1nyoA12 GLU 86 HB2 0.02 0.08 0.06 -0.04 2.09 2.21 1nyoA12 GLU 86 HB3 0.03 0.04 0.12 -0.04 1.99 2.14 1nyoA12 GLU 86 HG2 0.02 -0.07 0.01 -0.04 2.34 2.25 1nyoA12 GLU 86 HG3 0.01 -0.07 0.11 -0.04 2.34 2.35 1nyoA12 LEU 87 H 0.03 0.55 0.15 -0.55 8.37 8.55 1nyoA12 LEU 87 HA 0.03 -0.20 0.53 -0.75 4.35 3.96 1nyoA12 LEU 87 HB2 0.03 0.14 0.06 -0.04 1.64 1.83 1nyoA12 LEU 87 HB3 0.06 -0.14 0.14 -0.04 1.64 1.66 1nyoA12 LEU 87 HG 0.07 0.19 0.00 -0.04 1.64 1.87 1nyoA12 LEU 87 HD13 0.19 -0.01 -0.03 -0.04 0.93 1.03 1nyoA12 LEU 87 HD23 0.06 -0.07 -0.05 -0.04 0.89 0.78 1nyoA12 LYS 88 H 0.01 0.20 -0.91 -0.55 8.42 7.16 1nyoA12 LYS 88 HA -0.01 0.20 0.59 -0.75 4.32 4.35 1nyoA12 LYS 88 HB2 -0.00 0.04 0.05 -0.04 1.87 1.92 1nyoA12 LYS 88 HB3 -0.01 0.06 0.24 -0.04 1.79 2.05 1nyoA12 LYS 88 HG2 -0.03 0.03 -0.09 -0.04 1.46 1.32 1nyoA12 LYS 88 HG3 -0.02 0.06 -0.13 -0.04 1.46 1.33 1nyoA12 LYS 88 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.66 1nyoA12 LYS 88 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.58 1nyoA12 LYS 88 HE2 -0.03 -0.07 -0.15 -0.04 2.99 2.70 1nyoA12 LYS 88 HE3 -0.01 0.17 -0.52 -0.04 2.99 2.58 1nyoA12 THR 89 H 0.01 -0.08 -0.68 -0.55 8.28 6.98 1nyoA12 THR 89 HA 0.01 0.07 0.36 -0.75 4.39 4.08 1nyoA12 THR 89 HB 0.00 0.16 -0.42 -0.04 4.32 4.02 1nyoA12 THR 89 HG23 0.01 0.00 -0.06 -0.04 1.22 1.12 1nyoA12 ASN 90 H 0.01 0.85 0.28 -0.55 8.53 9.13 1nyoA12 ASN 90 HA 0.01 0.10 0.39 -0.75 4.76 4.51 1nyoA12 ASN 90 HB2 0.02 -0.11 0.27 -0.04 2.88 3.03 1nyoA12 ASN 90 HB3 0.02 -0.52 0.20 -0.04 2.79 2.45 1nyoA12 ASN 90 HD21 0.04 -0.12 -0.17 -0.04 7.03 6.73 1nyoA12 ASN 90 HD22 0.03 0.06 -0.25 -0.04 7.74 7.54 1nyoA12 SER 91 H 0.02 0.05 0.02 -0.55 8.46 8.01 1nyoA12 SER 91 HA 0.02 -0.04 0.22 -0.75 4.49 3.95 1nyoA12 SER 91 HB2 0.01 -0.12 -0.31 -0.04 3.95 3.50 1nyoA12 SER 91 HB3 0.01 0.42 -0.44 -0.04 3.93 3.89 1nyoA12 SER 92 H 0.02 -0.32 -0.33 -0.55 8.46 7.29 1nyoA12 SER 92 HA 0.02 0.29 0.88 -0.75 4.49 4.92 1nyoA12 SER 92 HB2 0.01 -0.04 -0.02 -0.04 3.95 3.86 1nyoA12 SER 92 HB3 0.01 0.01 -0.02 -0.04 3.93 3.89 1nyoA12 LEU 93 H 0.02 0.01 0.14 -0.55 8.37 7.98 1nyoA12 LEU 93 HA 0.01 0.26 0.72 -0.75 4.35 4.59 1nyoA12 LEU 93 HB2 0.01 0.10 0.08 -0.04 1.64 1.78 1nyoA12 LEU 93 HB3 0.02 -0.03 0.13 -0.04 1.64 1.72 1nyoA12 LEU 93 HG 0.03 -0.02 -0.37 -0.04 1.64 1.24 1nyoA12 LEU 93 HD13 0.01 0.02 0.03 -0.04 0.93 0.95 1nyoA12 LEU 93 HD23 0.02 0.02 -0.02 -0.04 0.89 0.86 1nyoA12 LEU 94 H 0.03 -0.16 0.03 -0.55 8.37 7.74 1nyoA12 LEU 94 HA 0.07 0.24 0.61 -0.75 4.35 4.52 1nyoA12 LEU 94 HB2 0.07 0.11 0.13 -0.04 1.64 1.91 1nyoA12 LEU 94 HB3 0.04 -0.18 0.21 -0.04 1.64 1.67 1nyoA12 LEU 94 HG 0.06 0.01 -0.51 -0.04 1.64 1.17 1nyoA12 LEU 94 HD13 0.06 0.05 -0.05 -0.04 0.93 0.95 1nyoA12 LEU 94 HD23 0.03 0.00 0.04 -0.04 0.89 0.92 1nyoA12 THR 95 H 0.04 -0.00 -0.29 -0.55 8.28 7.48 1nyoA12 THR 95 HA 0.06 0.04 0.26 -0.75 4.39 3.99 1nyoA12 THR 95 HB 0.03 0.05 -0.16 -0.04 4.32 4.20 1nyoA12 THR 95 HG23 0.03 0.07 -0.19 -0.04 1.22 1.08 1nyoA12 SER 96 H 0.03 0.19 -0.58 -0.55 8.46 7.56 1nyoA12 SER 96 HA 0.03 0.04 0.24 -0.75 4.49 4.05 1nyoA12 SER 96 HB2 0.00 0.11 0.06 -0.04 3.95 4.08 1nyoA12 SER 96 HB3 -0.01 0.09 -0.05 -0.04 3.93 3.93 1nyoA12 ILE 97 H 0.09 0.26 -0.51 -0.55 8.25 7.54 1nyoA12 ILE 97 HA 0.21 0.03 0.43 -0.75 4.18 4.09 1nyoA12 ILE 97 HB 0.12 0.03 0.25 -0.04 1.89 2.25 1nyoA12 ILE 97 HG12 0.20 0.49 -0.05 -0.04 1.49 2.08 1nyoA12 ILE 97 HG13 0.11 -0.16 0.08 -0.04 1.21 1.20 1nyoA12 ILE 97 HG23 0.22 -0.06 -0.10 -0.04 0.93 0.94 1nyoA12 ILE 97 HD13 0.08 -0.02 0.07 -0.04 0.88 0.97 1nyoA12 LEU 98 H 0.15 0.44 0.02 -0.55 8.37 8.43 1nyoA12 LEU 98 HA 0.18 0.01 0.28 -0.75 4.35 4.08 1nyoA12 LEU 98 HB2 0.10 0.01 0.04 -0.04 1.64 1.75 1nyoA12 LEU 98 HB3 0.11 -0.07 -0.00 -0.04 1.64 1.63 1nyoA12 LEU 98 HG 0.10 0.17 -0.18 -0.04 1.64 1.69 1nyoA12 LEU 98 HD13 0.06 -0.04 -0.20 -0.04 0.93 0.71 1nyoA12 LEU 98 HD23 0.13 -0.01 -0.02 -0.04 0.89 0.95 1nyoA12 THR 99 H 0.11 0.69 -0.15 -0.55 8.28 8.39 1nyoA12 THR 99 HA 0.08 -0.04 0.28 -0.75 4.39 3.96 1nyoA12 THR 99 HB 0.05 -0.07 -0.09 -0.04 4.32 4.17 1nyoA12 THR 99 HG23 0.06 0.03 -0.08 -0.04 1.22 1.20 1nyoA12 TYR 100 H 0.21 0.51 -0.32 -0.55 8.29 8.14 1nyoA12 TYR 100 HA -0.08 -0.11 0.43 -0.75 4.56 4.05 1nyoA12 TYR 100 HB2 -0.03 0.18 0.20 -0.04 3.06 3.37 1nyoA12 TYR 100 HB3 -0.04 0.18 0.10 -0.04 2.98 3.18 1nyoA12 TYR 100 HD2 -0.12 -0.05 -0.07 -0.04 7.15 6.87 1nyoA12 TYR 100 HE2 -0.13 0.02 -0.20 -0.04 6.85 6.49 1nyoA12 HIS 101 H 0.20 0.59 -0.61 -0.55 8.41 8.05 1nyoA12 HIS 101 HA -0.06 0.12 0.69 -0.75 4.63 4.63 1nyoA12 HIS 101 HB2 0.09 0.10 0.11 -0.04 3.26 3.52 1nyoA12 HIS 101 HB3 0.10 -0.26 0.08 -0.04 3.20 3.08 1nyoA12 HIS 101 HD2 0.06 0.02 -0.33 -0.04 6.97 6.67 1nyoA12 HIS 101 HE1 -0.07 0.16 0.13 -0.04 7.75 7.93 1nyoA12 VAL 102 H 0.05 0.50 -0.40 -0.55 8.24 7.84 1nyoA12 VAL 102 HA 0.27 0.19 0.68 -0.75 4.13 4.52 1nyoA12 VAL 102 HB 0.02 0.00 -0.01 -0.04 2.12 2.09 1nyoA12 VAL 102 HG13 0.12 -0.06 -0.08 -0.04 0.97 0.91 1nyoA12 VAL 102 HG23 0.16 0.12 -0.38 -0.04 0.95 0.81 1nyoA12 VAL 103 H 0.16 0.20 0.14 -0.55 8.24 8.19 1nyoA12 VAL 103 HA -0.05 0.07 0.99 -0.75 4.13 4.38 1nyoA12 VAL 103 HB 0.35 0.02 0.00 -0.04 2.12 2.45 1nyoA12 VAL 103 HG13 0.02 0.03 -0.28 -0.04 0.97 0.70 1nyoA12 VAL 103 HG23 -0.15 0.00 -0.37 -0.04 0.95 0.40 1nyoA12 ALA 104 H -0.12 0.33 0.13 -0.55 8.40 8.20 1nyoA12 ALA 104 HA -0.17 0.08 0.69 -0.75 4.34 4.18 1nyoA12 ALA 104 HB3 -0.10 0.00 0.13 -0.04 1.41 1.40 1nyoA12 GLY 105 H 0.11 0.18 0.16 -0.55 8.43 8.33 1nyoA12 GLY 105 HA2 0.07 -0.04 0.33 -0.51 4.01 3.86 1nyoA12 GLY 105 HA3 0.05 0.12 0.59 -0.51 4.01 4.26 1nyoA12 GLN 106 H 0.08 0.12 0.02 -0.55 8.47 8.13 1nyoA12 GLN 106 HA 0.09 0.07 0.49 -0.75 4.36 4.26 1nyoA12 GLN 106 HB2 0.06 -0.02 0.10 -0.04 2.15 2.25 1nyoA12 GLN 106 HB3 0.05 0.02 0.03 -0.04 2.02 2.07 1nyoA12 GLN 106 HG2 0.06 -0.09 0.15 -0.04 2.40 2.49 1nyoA12 GLN 106 HG3 0.05 -0.03 -0.11 -0.04 2.39 2.26 1nyoA12 GLN 106 HE21 -0.00 0.09 -0.18 -0.04 6.97 6.83 1nyoA12 GLN 106 HE22 0.01 -0.11 -0.27 -0.04 7.69 7.28 1nyoA12 THR 107 H 0.11 0.23 0.24 -0.55 8.28 8.30 1nyoA12 THR 107 HA 0.05 0.15 0.90 -0.75 4.39 4.74 1nyoA12 THR 107 HB 0.05 -0.02 0.05 -0.04 4.32 4.36 1nyoA12 THR 107 HG23 0.03 0.00 -0.03 -0.04 1.22 1.18 1nyoA12 SER 108 H 0.05 0.16 0.11 -0.55 8.46 8.24 1nyoA12 SER 108 HA 0.10 0.14 0.44 -0.75 4.49 4.42 1nyoA12 SER 108 HB2 0.04 0.10 0.09 -0.04 3.95 4.14 1nyoA12 SER 108 HB3 0.04 0.05 0.09 -0.04 3.93 4.07 1nyoA12 PRO 109 HA 0.12 0.07 0.47 -0.51 4.44 4.58 1nyoA12 PRO 109 HB2 0.10 0.05 0.20 -0.04 2.28 2.59 1nyoA12 PRO 109 HB3 0.31 -0.01 0.06 -0.04 2.02 2.34 1nyoA12 PRO 109 HG2 0.05 0.10 0.04 -0.04 2.03 2.18 1nyoA12 PRO 109 HG3 0.05 0.04 0.01 -0.04 2.03 2.09 1nyoA12 PRO 109 HD2 0.05 0.15 0.11 -0.04 3.68 3.96 1nyoA12 PRO 109 HD3 0.08 0.10 0.23 -0.04 3.65 4.02 1nyoA12 ALA 110 H 0.04 0.42 -0.64 -0.55 8.40 7.68 1nyoA12 ALA 110 HA 0.02 0.17 0.54 -0.75 4.34 4.31 1nyoA12 ALA 110 HB3 0.02 0.02 -0.12 -0.04 1.41 1.29 1nyoA12 ASN 111 H 0.01 0.02 0.13 -0.55 8.53 8.15 1nyoA12 ASN 111 HA 0.00 0.23 0.66 -0.75 4.76 4.90 1nyoA12 ASN 111 HB2 0.02 -0.11 0.00 -0.04 2.88 2.75 1nyoA12 ASN 111 HB3 0.01 0.07 -0.08 -0.04 2.79 2.75 1nyoA12 ASN 111 HD21 0.02 -0.14 -0.15 -0.04 7.03 6.71 1nyoA12 ASN 111 HD22 0.01 0.03 -0.08 -0.04 7.74 7.66 1nyoA12 VAL 112 H -0.00 0.25 0.12 -0.55 8.24 8.06 1nyoA12 VAL 112 HA -0.01 0.06 0.25 -0.75 4.13 3.68 1nyoA12 VAL 112 HB -0.15 -0.01 -0.14 -0.04 2.12 1.78 1nyoA12 VAL 112 HG13 -0.04 0.00 -0.03 -0.04 0.97 0.87 1nyoA12 VAL 112 HG23 -0.10 -0.10 -0.07 -0.04 0.95 0.64 1nyoA12 VAL 113 H -0.03 -0.20 -0.87 -0.55 8.24 6.60 1nyoA12 VAL 113 HA -0.03 -0.14 -0.02 -0.75 4.13 3.19 1nyoA12 VAL 113 HB -0.01 0.06 -0.22 -0.04 2.12 1.92 1nyoA12 VAL 113 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.76 1nyoA12 VAL 113 HG23 -0.01 -0.03 -0.36 -0.04 0.95 0.51 1nyoA12 GLY 114 H -0.04 0.63 0.13 -0.55 8.43 8.61 1nyoA12 GLY 114 HA2 -0.03 -0.03 0.39 -0.51 4.01 3.84 1nyoA12 GLY 114 HA3 -0.03 0.18 0.94 -0.51 4.01 4.60 1nyoA12 THR 115 H -0.03 0.29 0.07 -0.55 8.28 8.05 1nyoA12 THR 115 HA -0.07 0.25 0.77 -0.75 4.39 4.58 1nyoA12 THR 115 HB -0.03 -0.02 0.07 -0.04 4.32 4.30 1nyoA12 THR 115 HG23 -0.03 -0.01 -0.13 -0.04 1.22 1.01 1nyoA12 ARG 116 H -0.12 0.46 0.24 -0.55 8.46 8.49 1nyoA12 ARG 116 HA -0.04 0.24 0.85 -0.75 4.34 4.64 1nyoA12 ARG 116 HB2 -0.12 0.05 0.07 -0.04 1.90 1.86 1nyoA12 ARG 116 HB3 -0.09 -0.05 -0.01 -0.04 1.80 1.61 1nyoA12 ARG 116 HG2 0.02 0.01 -0.04 -0.04 1.67 1.61 1nyoA12 ARG 116 HG3 -0.01 0.04 0.03 -0.04 1.67 1.69 1nyoA12 ARG 116 HD2 -0.03 0.15 -0.11 -0.04 3.22 3.19 1nyoA12 ARG 116 HD3 0.03 -0.10 -0.00 -0.04 3.22 3.10 1nyoA12 GLN 117 H -0.04 0.20 0.06 -0.55 8.47 8.14 1nyoA12 GLN 117 HA -0.03 0.23 0.99 -0.75 4.36 4.80 1nyoA12 GLN 117 HB2 -0.02 -0.02 -0.10 -0.04 2.15 1.97 1nyoA12 GLN 117 HB3 -0.02 -0.02 0.10 -0.04 2.02 2.04 1nyoA12 GLN 117 HG2 -0.02 0.08 -0.26 -0.04 2.40 2.16 1nyoA12 GLN 117 HG3 -0.01 0.05 -0.20 -0.04 2.39 2.18 1nyoA12 GLN 117 HE21 -0.01 0.05 -0.07 -0.04 6.97 6.90 1nyoA12 GLN 117 HE22 -0.01 -0.05 -0.03 -0.04 7.69 7.56 1nyoA12 THR 118 H -0.04 0.43 0.16 -0.55 8.28 8.29 1nyoA12 THR 118 HA -0.08 0.06 0.72 -0.75 4.39 4.34 1nyoA12 THR 118 HB -0.03 0.23 0.26 -0.04 4.32 4.74 1nyoA12 THR 118 HG23 -0.36 0.06 -0.03 -0.04 1.22 0.85 1nyoA12 LEU 119 H -0.10 0.33 0.15 -0.55 8.37 8.20 1nyoA12 LEU 119 HA -0.10 0.04 0.28 -0.75 4.35 3.82 1nyoA12 LEU 119 HB2 -0.20 0.00 0.02 -0.04 1.64 1.42 1nyoA12 LEU 119 HB3 -0.32 -0.09 -0.06 -0.04 1.64 1.13 1nyoA12 LEU 119 HG -0.01 0.07 -0.04 -0.04 1.64 1.61 1nyoA12 LEU 119 HD13 0.02 -0.01 -0.25 -0.04 0.93 0.65 1nyoA12 LEU 119 HD23 -0.03 -0.03 -0.11 -0.04 0.89 0.68 1nyoA12 GLN 120 H 0.02 0.12 -0.88 -0.55 8.47 7.18 1nyoA12 GLN 120 HA 0.02 0.00 0.28 -0.75 4.36 3.91 1nyoA12 GLN 120 HB2 0.09 -0.09 -0.36 -0.04 2.15 1.75 1nyoA12 GLN 120 HB3 0.07 -0.15 0.01 -0.04 2.02 1.90 1nyoA12 GLN 120 HG2 0.03 -0.04 -0.01 -0.04 2.40 2.34 1nyoA12 GLN 120 HG3 0.02 0.21 0.09 -0.04 2.39 2.67 1nyoA12 GLN 120 HE21 -0.11 0.01 -0.04 -0.04 6.97 6.80 1nyoA12 GLN 120 HE22 -0.07 0.01 -0.13 -0.04 7.69 7.46 1nyoA12 GLY 121 H 0.02 0.19 -0.01 -0.55 8.43 8.08 1nyoA12 GLY 121 HA2 -0.01 0.05 0.22 -0.51 4.01 3.76 1nyoA12 GLY 121 HA3 -0.01 0.09 0.61 -0.51 4.01 4.19 1nyoA12 ALA 122 H -0.00 -0.02 0.08 -0.55 8.40 7.92 1nyoA12 ALA 122 HA -0.03 0.16 0.69 -0.75 4.34 4.40 1nyoA12 ALA 122 HB3 -0.20 0.01 0.10 -0.04 1.41 1.29 1nyoA12 SER 123 H 0.01 0.11 0.23 -0.55 8.46 8.26 1nyoA12 SER 123 HA -0.00 0.29 0.91 -0.75 4.49 4.93 1nyoA12 SER 123 HB2 -0.02 -0.02 -0.03 -0.04 3.95 3.84 1nyoA12 SER 123 HB3 -0.02 0.04 0.06 -0.04 3.93 3.98 1nyoA12 VAL 124 H -0.12 0.44 0.14 -0.55 8.24 8.15 1nyoA12 VAL 124 HA -0.16 0.17 0.98 -0.75 4.13 4.37 1nyoA12 VAL 124 HB -0.66 0.12 -0.07 -0.04 2.12 1.47 1nyoA12 VAL 124 HG13 -0.49 -0.04 -0.08 -0.04 0.97 0.32 1nyoA12 VAL 124 HG23 -0.74 0.01 -0.19 -0.04 0.95 -0.02 1nyoA12 THR 125 H -0.10 0.17 0.16 -0.55 8.28 7.96 1nyoA12 THR 125 HA -0.08 0.38 0.86 -0.75 4.39 4.79 1nyoA12 THR 125 HB -0.05 -0.12 0.26 -0.04 4.32 4.37 1nyoA12 THR 125 HG23 -0.04 0.04 -0.02 -0.04 1.22 1.16 1nyoA12 VAL 126 H -0.09 0.48 0.16 -0.55 8.24 8.24 1nyoA12 VAL 126 HA -0.08 0.09 0.91 -0.75 4.13 4.29 1nyoA12 VAL 126 HB -0.06 0.12 -0.11 -0.04 2.12 2.03 1nyoA12 VAL 126 HG13 -0.03 -0.02 -0.18 -0.04 0.97 0.70 1nyoA12 VAL 126 HG23 -0.14 -0.02 -0.26 -0.04 0.95 0.50 1nyoA12 THR 127 H -0.03 0.85 0.37 -0.55 8.28 8.92 1nyoA12 THR 127 HA -0.02 0.15 0.72 -0.75 4.39 4.49 1nyoA12 THR 127 HB -0.01 -0.07 -0.07 -0.04 4.32 4.13 1nyoA12 THR 127 HG23 -0.01 0.02 0.04 -0.04 1.22 1.23 1nyoA12 GLY 128 H -0.01 0.33 0.15 -0.55 8.43 8.37 1nyoA12 GLY 128 HA2 0.01 -0.06 0.54 -0.51 4.01 3.99 1nyoA12 GLY 128 HA3 0.01 0.11 0.31 -0.51 4.01 3.93 1nyoA12 GLN 129 H 0.01 0.00 0.09 -0.55 8.47 8.02 1nyoA12 GLN 129 HA 0.00 0.24 0.87 -0.75 4.36 4.72 1nyoA12 GLN 129 HB2 0.00 0.02 -0.03 -0.04 2.15 2.11 1nyoA12 GLN 129 HB3 0.00 0.06 -0.06 -0.04 2.02 1.98 1nyoA12 GLN 129 HG2 0.01 -0.06 -0.05 -0.04 2.40 2.26 1nyoA12 GLN 129 HG3 0.01 -0.10 -0.01 -0.04 2.39 2.25 1nyoA12 GLN 129 HE21 0.01 0.15 -0.03 -0.04 6.97 7.06 1nyoA12 GLN 129 HE22 0.00 -0.00 -0.05 -0.04 7.69 7.60 1nyoA12 GLY 130 H 0.01 0.03 0.02 -0.55 8.43 7.94 1nyoA12 GLY 130 HA2 0.01 0.24 0.59 -0.51 4.01 4.33 1nyoA12 GLY 130 HA3 0.01 0.04 0.34 -0.51 4.01 3.89 1nyoA12 ASN 131 H 0.01 0.22 0.08 -0.55 8.53 8.29 1nyoA12 ASN 131 HA 0.02 0.09 0.55 -0.75 4.76 4.67 1nyoA12 ASN 131 HB2 0.01 0.01 0.20 -0.04 2.88 3.05 1nyoA12 ASN 131 HB3 0.01 0.03 0.23 -0.04 2.79 3.02 1nyoA12 ASN 131 HD21 0.02 -0.11 0.10 -0.04 7.03 7.00 1nyoA12 ASN 131 HD22 0.01 0.11 0.08 -0.04 7.74 7.91 1nyoA12 SER 132 H 0.02 0.56 -0.39 -0.55 8.46 8.10 1nyoA12 SER 132 HA 0.02 0.10 0.42 -0.75 4.49 4.27 1nyoA12 SER 132 HB2 0.01 0.04 -0.46 -0.04 3.95 3.50 1nyoA12 SER 132 HB3 0.01 -0.04 0.11 -0.04 3.93 3.97 1nyoA12 LEU 133 H 0.03 0.16 0.15 -0.55 8.37 8.16 1nyoA12 LEU 133 HA 0.01 -0.04 0.55 -0.75 4.35 4.12 1nyoA12 LEU 133 HB2 0.05 -0.03 0.13 -0.04 1.64 1.75 1nyoA12 LEU 133 HB3 0.02 0.20 0.23 -0.04 1.64 2.06 1nyoA12 LEU 133 HG 0.02 -0.06 0.29 -0.04 1.64 1.85 1nyoA12 LEU 133 HD13 0.03 -0.07 0.09 -0.04 0.93 0.94 1nyoA12 LEU 133 HD23 0.05 0.04 0.02 -0.04 0.89 0.96 1nyoA12 LYS 134 H 0.00 0.55 0.10 -0.55 8.42 8.52 1nyoA12 LYS 134 HA 0.01 0.10 0.85 -0.75 4.32 4.52 1nyoA12 LYS 134 HB2 -0.00 -0.11 -0.12 -0.04 1.87 1.60 1nyoA12 LYS 134 HB3 -0.01 -0.04 -0.10 -0.04 1.79 1.60 1nyoA12 LYS 134 HG2 0.00 0.11 0.22 -0.04 1.46 1.76 1nyoA12 LYS 134 HG3 0.00 -0.03 -0.17 -0.04 1.46 1.23 1nyoA12 LYS 134 HD2 -0.01 -0.14 -0.06 -0.04 1.69 1.43 1nyoA12 LYS 134 HD3 -0.01 0.41 -0.09 -0.04 1.68 1.96 1nyoA12 LYS 134 HE2 0.00 -0.04 -0.06 -0.04 2.99 2.85 1nyoA12 LYS 134 HE3 -0.00 -0.07 -0.04 -0.04 2.99 2.84 1nyoA12 VAL 135 H -0.01 0.58 -0.18 -0.55 8.24 8.07 1nyoA12 VAL 135 HA -0.07 0.19 0.72 -0.75 4.13 4.22 1nyoA12 VAL 135 HB 0.05 -0.13 -0.33 -0.04 2.12 1.67 1nyoA12 VAL 135 HG13 -0.11 0.02 -0.25 -0.04 0.97 0.59 1nyoA12 VAL 135 HG23 0.10 0.04 -0.11 -0.04 0.95 0.94 1nyoA12 GLY 136 H -0.11 1.23 0.31 -0.55 8.43 9.32 1nyoA12 GLY 136 HA2 -0.07 0.04 0.42 -0.51 4.01 3.90 1nyoA12 GLY 136 HA3 -0.12 0.05 0.44 -0.51 4.01 3.86 1nyoA12 ASN 137 H -0.04 0.09 -0.30 -0.55 8.53 7.74 1nyoA12 ASN 137 HA -0.02 -0.01 0.30 -0.75 4.76 4.28 1nyoA12 ASN 137 HB2 -0.02 -0.01 -0.30 -0.04 2.88 2.52 1nyoA12 ASN 137 HB3 -0.01 0.06 0.29 -0.04 2.79 3.08 1nyoA12 ASN 137 HD21 -0.01 0.01 -0.10 -0.04 7.03 6.89 1nyoA12 ASN 137 HD22 -0.01 -0.02 -0.01 -0.04 7.74 7.65 1nyoA12 ALA 138 H -0.03 0.43 -0.78 -0.55 8.40 7.46 1nyoA12 ALA 138 HA -0.00 0.09 0.24 -0.75 4.34 3.91 1nyoA12 ALA 138 HB3 -0.00 -0.03 0.00 -0.04 1.41 1.34 1nyoA12 ASP 139 H 0.01 -0.14 0.18 -0.55 8.40 7.91 1nyoA12 ASP 139 HA 0.01 0.30 1.08 -0.75 4.63 5.27 1nyoA12 ASP 139 HB2 0.01 -0.11 0.14 -0.04 2.71 2.71 1nyoA12 ASP 139 HB3 0.01 0.08 -0.06 -0.04 2.70 2.69 1nyoA12 VAL 140 H 0.03 0.62 -0.17 -0.55 8.24 8.17 1nyoA12 VAL 140 HA 0.07 0.06 0.14 -0.75 4.13 3.65 1nyoA12 VAL 140 HB 0.05 -0.09 -0.01 -0.04 2.12 2.03 1nyoA12 VAL 140 HG13 0.12 0.00 -0.23 -0.04 0.97 0.82 1nyoA12 VAL 140 HG23 0.06 0.00 -0.40 -0.04 0.95 0.57 1nyoA12 VAL 141 H 0.03 0.64 0.59 -0.55 8.24 8.95 1nyoA12 VAL 141 HA 0.01 -0.06 0.47 -0.75 4.13 3.80 1nyoA12 VAL 141 HB -0.03 -0.03 0.14 -0.04 2.12 2.16 1nyoA12 VAL 141 HG13 -0.01 -0.07 0.02 -0.04 0.97 0.86 1nyoA12 VAL 141 HG23 0.01 0.03 -0.17 -0.04 0.95 0.78 1nyoA12 CYS 142 H -0.03 0.31 0.05 -0.55 8.50 8.28 1nyoA12 CYS 142 HA -0.02 0.27 0.80 -0.75 4.58 4.87 1nyoA12 CYS 142 HB2 -0.07 -0.09 -0.21 -0.04 2.97 2.55 1nyoA12 CYS 142 HB3 -0.18 -0.06 0.03 -0.04 2.97 2.72 1nyoA12 GLY 143 H -0.01 0.77 0.28 -0.55 8.43 8.91 1nyoA12 GLY 143 HA2 -0.34 0.33 1.23 -0.51 4.01 4.71 1nyoA12 GLY 143 HA3 0.06 -0.02 0.37 -0.51 4.01 3.91 1nyoA12 GLY 144 H -1.15 0.24 0.28 -0.55 8.43 7.25 1nyoA12 GLY 144 HA2 -0.30 -0.02 0.40 -0.51 4.01 3.58 1nyoA12 GLY 144 HA3 -0.14 0.15 0.73 -0.51 4.01 4.24 1nyoA12 VAL 145 H -0.37 0.31 0.05 -0.55 8.24 7.69 1nyoA12 VAL 145 HA -0.09 0.25 0.72 -0.75 4.13 4.25 1nyoA12 VAL 145 HB -0.14 -0.08 0.12 -0.04 2.12 1.98 1nyoA12 VAL 145 HG13 -0.02 0.06 -0.02 -0.04 0.97 0.95 1nyoA12 VAL 145 HG23 -0.15 0.03 -0.25 -0.04 0.95 0.53 1nyoA12 SER 146 H -0.11 0.27 -0.47 -0.55 8.46 7.60 1nyoA12 SER 146 HA -0.08 -0.14 0.30 -0.75 4.49 3.82 1nyoA12 SER 146 HB2 -0.04 0.11 -0.00 -0.04 3.95 3.97 1nyoA12 SER 146 HB3 -0.03 -0.02 -0.15 -0.04 3.93 3.69 1nyoA12 THR 147 H -0.03 0.49 0.21 -0.55 8.28 8.40 1nyoA12 THR 147 HA -0.02 0.22 0.53 -0.75 4.39 4.37 1nyoA12 THR 147 HB -0.01 0.18 0.06 -0.04 4.32 4.51 1nyoA12 THR 147 HG23 -0.02 0.00 -0.14 -0.04 1.22 1.02 1nyoA12 ALA 148 H -0.02 -0.13 0.23 -0.55 8.40 7.94 1nyoA12 ALA 148 HA -0.01 0.26 0.90 -0.75 4.34 4.73 1nyoA12 ALA 148 HB3 -0.02 0.04 -0.01 -0.04 1.41 1.38 1nyoA12 ASN 149 H -0.02 -0.08 0.13 -0.55 8.53 8.01 1nyoA12 ASN 149 HA -0.00 0.20 0.56 -0.75 4.76 4.76 1nyoA12 ASN 149 HB2 -0.02 -0.05 0.13 -0.04 2.88 2.89 1nyoA12 ASN 149 HB3 -0.02 0.16 -0.07 -0.04 2.79 2.82 1nyoA12 ASN 149 HD21 -0.09 -0.03 -0.03 -0.04 7.03 6.84 1nyoA12 ASN 149 HD22 -0.15 0.03 -0.05 -0.04 7.74 7.54 1nyoA12 ALA 150 H 0.00 0.20 0.03 -0.55 8.40 8.08 1nyoA12 ALA 150 HA 0.08 0.34 0.61 -0.75 4.34 4.61 1nyoA12 ALA 150 HB3 0.09 0.02 -0.06 -0.04 1.41 1.41 1nyoA12 THR 151 H 0.05 0.49 0.35 -0.55 8.28 8.62 1nyoA12 THR 151 HA -0.10 0.06 0.47 -0.75 4.39 4.06 1nyoA12 THR 151 HB 0.13 0.04 0.14 -0.04 4.32 4.59 1nyoA12 THR 151 HG23 -0.45 0.04 0.02 -0.04 1.22 0.79 1nyoA12 VAL 152 H -0.45 0.03 -0.01 -0.55 8.24 7.27 1nyoA12 VAL 152 HA -0.14 0.15 0.83 -0.75 4.13 4.21 1nyoA12 VAL 152 HB -0.16 0.29 -0.06 -0.04 2.12 2.15 1nyoA12 VAL 152 HG13 -0.14 -0.03 -0.14 -0.04 0.97 0.62 1nyoA12 VAL 152 HG23 -0.05 0.02 -0.13 -0.04 0.95 0.74 1nyoA12 TYR 153 H -0.07 0.30 -0.16 -0.55 8.29 7.82 1nyoA12 TYR 153 HA -0.12 0.18 0.91 -0.75 4.56 4.77 1nyoA12 TYR 153 HB2 -0.58 0.22 0.22 -0.04 3.06 2.88 1nyoA12 TYR 153 HB3 -0.16 -0.03 -0.04 -0.04 2.98 2.70 1nyoA12 TYR 153 HD2 -0.41 0.18 -0.15 -0.04 7.15 6.73 1nyoA12 TYR 153 HE2 -0.14 0.01 -0.04 -0.04 6.85 6.64 1nyoA12 MET 154 H -0.06 0.59 0.06 -0.55 8.47 8.52 1nyoA12 MET 154 HA 0.03 0.27 0.64 -0.75 4.52 4.71 1nyoA12 MET 154 HB2 -0.09 -0.15 0.24 -0.04 2.15 2.11 1nyoA12 MET 154 HB3 -0.05 0.01 0.09 -0.04 2.03 2.04 1nyoA12 MET 154 HG2 -0.05 -0.01 -0.03 -0.04 2.63 2.51 1nyoA12 MET 154 HG3 -0.13 0.09 0.02 -0.04 2.56 2.49 1nyoA12 MET 154 HE3 -0.49 0.00 -0.06 -0.04 2.10 1.51 1nyoA12 ILE 155 H 0.09 0.51 0.17 -0.55 8.25 8.47 1nyoA12 ILE 155 HA 0.05 0.29 0.84 -0.75 4.18 4.60 1nyoA12 ILE 155 HB 0.05 -0.16 0.03 -0.04 1.89 1.78 1nyoA12 ILE 155 HG12 0.12 0.13 -0.11 -0.04 1.49 1.59 1nyoA12 ILE 155 HG13 0.20 0.08 -0.48 -0.04 1.21 0.97 1nyoA12 ILE 155 HG23 0.09 0.03 -0.46 -0.04 0.93 0.56 1nyoA12 ILE 155 HD13 0.18 0.01 -0.24 -0.04 0.88 0.80 1nyoA12 ASP 156 H 0.02 -0.05 0.18 -0.55 8.40 8.00 1nyoA12 ASP 156 HA 0.01 0.10 0.95 -0.75 4.63 4.92 1nyoA12 ASP 156 HB2 0.01 0.06 0.14 -0.04 2.71 2.88 1nyoA12 ASP 156 HB3 0.01 0.06 0.10 -0.04 2.70 2.83 1nyoA12 SER 157 H 0.01 0.21 -0.33 -0.55 8.46 7.81 1nyoA12 SER 157 HA -0.05 0.13 0.52 -0.75 4.49 4.34 1nyoA12 SER 157 HB2 -0.01 0.01 0.06 -0.04 3.95 3.97 1nyoA12 SER 157 HB3 -0.01 0.10 0.13 -0.04 3.93 4.11 1nyoA12 VAL 158 H -0.16 0.24 0.04 -0.55 8.24 7.81 1nyoA12 VAL 158 HA -0.27 0.05 0.42 -0.75 4.13 3.58 1nyoA12 VAL 158 HB -0.78 -0.01 0.11 -0.04 2.12 1.40 1nyoA12 VAL 158 HG13 -0.70 -0.03 -0.18 -0.04 0.97 0.02 1nyoA12 VAL 158 HG23 -0.04 0.02 -0.03 -0.04 0.95 0.86 1nyoA12 LEU 159 H 0.05 -0.16 -1.40 -0.55 8.37 6.31 1nyoA12 LEU 159 HA 0.01 0.03 0.23 -0.75 4.35 3.86 1nyoA12 LEU 159 HB2 -0.58 0.10 -0.21 -0.04 1.64 0.91 1nyoA12 LEU 159 HB3 -0.17 -0.08 0.14 -0.04 1.64 1.49 1nyoA12 LEU 159 HG -0.23 0.22 -0.01 -0.04 1.64 1.58 1nyoA12 LEU 159 HD13 -0.67 0.01 -0.08 -0.04 0.93 0.15 1nyoA12 LEU 159 HD23 -0.11 0.01 0.06 -0.04 0.89 0.80 1nyoA12 MET 160 H 0.43 0.18 0.12 -0.55 8.47 8.64 1nyoA12 MET 160 HA 0.13 0.07 0.38 -0.75 4.52 4.34 1nyoA12 MET 160 HB2 -0.03 0.02 -0.09 -0.04 2.15 2.01 1nyoA12 MET 160 HB3 0.03 0.08 0.24 -0.04 2.03 2.34 1nyoA12 MET 160 HG2 0.04 0.17 -0.66 -0.04 2.63 2.13 1nyoA12 MET 160 HG3 0.06 -0.14 -0.44 -0.04 2.56 2.01 1nyoA12 MET 160 HE3 0.00 -0.00 -0.08 -0.04 2.10 1.98 1nyoA12 PRO 161 HA -1.19 0.17 0.57 -0.51 4.44 3.48 1nyoA12 PRO 161 HB2 -0.24 -0.00 -0.10 -0.04 2.28 1.90 1nyoA12 PRO 161 HB3 -0.39 0.04 0.05 -0.04 2.02 1.68 1nyoA12 PRO 161 HG2 -0.10 -0.01 0.00 -0.04 2.03 1.88 1nyoA12 PRO 161 HG3 -0.07 0.07 -0.25 -0.04 2.03 1.74 1nyoA12 PRO 161 HD2 -0.06 0.10 0.13 -0.04 3.68 3.81 1nyoA12 PRO 161 HD3 0.00 0.15 -0.06 -0.04 3.65 3.70 1nyoA12 PRO 162 HA -0.12 0.09 0.49 -0.51 4.44 4.40 1nyoA12 PRO 162 HB2 -0.09 0.02 0.22 -0.04 2.28 2.40 1nyoA12 PRO 162 HB3 -0.09 0.03 0.13 -0.04 2.02 2.05 1nyoA12 PRO 162 HG2 -0.13 -0.01 0.18 -0.04 2.03 2.03 1nyoA12 PRO 162 HG3 -0.12 0.08 0.17 -0.04 2.03 2.13 1nyoA12 PRO 162 HD2 -0.38 0.02 0.17 -0.04 3.68 3.45 1nyoA12 PRO 162 HD3 -0.68 0.23 0.31 -0.04 3.65 3.46 1nyoA12 ALA 163 H -0.10 0.46 0.09 -0.55 8.40 8.30 1nyoA12 ALA 163 HA -0.06 0.21 0.58 -0.75 4.34 4.31 1nyoA12 ALA 163 HB3 -0.07 0.02 -0.11 -0.04 1.41 1.21