============================================================================= 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 14 0.900 3.770 13.562 -9.946 -99.200 -91.000 TYR 23 0.840 3.318 6.517 -2.649 -99.200 -91.000 TRP 26 1.040 5.570 0.233 -6.133 -99.200 -91.000 TRP6 26 1.020 5.043 -0.578 -3.982 -99.200 -91.000 HIS 29 0.900 4.536 -5.159 -11.498 -99.200 -91.000 TYR 30 0.840 4.809 -5.036 -6.250 -99.200 -91.000 HIS 36 0.900 -6.961 -8.530 -7.137 -99.200 -91.000 PHE 88 1.000 4.522 -9.514 6.036 -99.200 -91.000 PHE 116 1.000 0.457 1.398 -1.141 -99.200 -91.000 PHE 117 1.000 8.166 8.894 1.699 -99.200 -91.000 TYR 122 0.840 10.744 -5.790 1.521 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yrnA13 GLY 1 HA2 0.00 -0.13 0.22 -0.51 4.01 3.60 2yrnA13 GLY 1 HA3 0.00 -0.01 0.14 -0.51 4.01 3.63 2yrnA13 SER 2 H 0.00 0.02 0.08 -0.55 8.46 8.01 2yrnA13 SER 2 HA 0.00 0.03 0.43 -0.75 4.49 4.21 2yrnA13 SER 2 HB2 0.00 0.02 0.06 -0.04 3.95 3.99 2yrnA13 SER 2 HB3 0.00 -0.02 0.13 -0.04 3.93 4.00 2yrnA13 SER 3 H 0.00 0.02 0.16 -0.55 8.46 8.10 2yrnA13 SER 3 HA 0.00 0.14 0.46 -0.75 4.49 4.34 2yrnA13 SER 3 HB2 0.00 0.04 0.11 -0.04 3.95 4.06 2yrnA13 SER 3 HB3 0.00 -0.04 0.06 -0.04 3.93 3.91 2yrnA13 GLY 4 H 0.00 0.20 0.12 -0.55 8.43 8.20 2yrnA13 GLY 4 HA2 0.00 0.05 0.68 -0.51 4.01 4.23 2yrnA13 GLY 4 HA3 0.00 0.08 0.27 -0.51 4.01 3.84 2yrnA13 SER 5 H 0.00 0.11 0.11 -0.55 8.46 8.13 2yrnA13 SER 5 HA 0.00 0.16 0.68 -0.75 4.49 4.58 2yrnA13 SER 5 HB2 -0.00 0.03 0.05 -0.04 3.95 3.99 2yrnA13 SER 5 HB3 0.00 0.00 0.03 -0.04 3.93 3.92 2yrnA13 SER 6 H 0.00 0.18 0.13 -0.55 8.46 8.23 2yrnA13 SER 6 HA 0.00 0.13 0.92 -0.75 4.49 4.79 2yrnA13 SER 6 HB2 0.00 0.02 -0.06 -0.04 3.95 3.87 2yrnA13 SER 6 HB3 0.00 0.03 -0.07 -0.04 3.93 3.85 2yrnA13 GLY 7 H -0.00 0.14 0.02 -0.55 8.43 8.04 2yrnA13 GLY 7 HA2 -0.00 0.10 0.48 -0.51 4.01 4.08 2yrnA13 GLY 7 HA3 -0.00 -0.05 0.40 -0.51 4.01 3.85 2yrnA13 LYS 8 H -0.00 0.09 0.13 -0.55 8.42 8.09 2yrnA13 LYS 8 HA -0.00 0.19 0.85 -0.75 4.32 4.60 2yrnA13 LYS 8 HB2 -0.00 -0.03 0.06 -0.04 1.87 1.86 2yrnA13 LYS 8 HB3 -0.00 0.10 0.04 -0.04 1.79 1.88 2yrnA13 LYS 8 HG2 -0.00 0.05 -0.02 -0.04 1.46 1.45 2yrnA13 LYS 8 HG3 -0.00 -0.08 -0.09 -0.04 1.46 1.24 2yrnA13 LYS 8 HD2 -0.00 0.04 0.00 -0.04 1.69 1.68 2yrnA13 LYS 8 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.63 2yrnA13 LYS 8 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.94 2yrnA13 LYS 8 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.95 2yrnA13 ARG 9 H -0.00 0.13 0.15 -0.55 8.46 8.18 2yrnA13 ARG 9 HA -0.00 0.13 0.69 -0.75 4.34 4.40 2yrnA13 ARG 9 HB2 -0.00 -0.01 0.11 -0.04 1.90 1.95 2yrnA13 ARG 9 HB3 -0.00 0.02 -0.05 -0.04 1.80 1.73 2yrnA13 ARG 9 HG2 0.00 0.01 -0.02 -0.04 1.67 1.62 2yrnA13 ARG 9 HG3 0.00 0.02 -0.06 -0.04 1.67 1.60 2yrnA13 ARG 9 HD2 0.00 0.03 -0.10 -0.04 3.22 3.11 2yrnA13 ARG 9 HD3 -0.00 -0.05 -0.10 -0.04 3.22 3.03 2yrnA13 LYS 10 H -0.01 0.24 0.17 -0.55 8.42 8.27 2yrnA13 LYS 10 HA -0.01 0.13 0.61 -0.75 4.32 4.29 2yrnA13 LYS 10 HB2 -0.01 0.04 0.07 -0.04 1.87 1.92 2yrnA13 LYS 10 HB3 -0.01 0.04 -0.30 -0.04 1.79 1.48 2yrnA13 LYS 10 HG2 -0.02 0.00 -0.27 -0.04 1.46 1.13 2yrnA13 LYS 10 HG3 -0.02 -0.01 -0.10 -0.04 1.46 1.30 2yrnA13 LYS 10 HD2 -0.01 0.02 -0.15 -0.04 1.69 1.51 2yrnA13 LYS 10 HD3 -0.01 -0.09 0.01 -0.04 1.68 1.55 2yrnA13 LYS 10 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.88 2yrnA13 LYS 10 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 2yrnA13 PRO 11 HA -0.02 0.05 0.47 -0.51 4.44 4.43 2yrnA13 PRO 11 HB2 -0.02 0.01 -0.05 -0.04 2.28 2.18 2yrnA13 PRO 11 HB3 -0.01 0.04 0.08 -0.04 2.02 2.09 2yrnA13 PRO 11 HG2 -0.02 0.02 0.10 -0.04 2.03 2.09 2yrnA13 PRO 11 HG3 -0.01 0.05 0.07 -0.04 2.03 2.10 2yrnA13 PRO 11 HD2 -0.01 0.11 0.23 -0.04 3.68 3.96 2yrnA13 PRO 11 HD3 -0.01 0.14 0.15 -0.04 3.65 3.90 2yrnA13 VAL 12 H -0.06 0.21 0.21 -0.55 8.24 8.05 2yrnA13 VAL 12 HA -0.08 0.13 0.84 -0.75 4.13 4.27 2yrnA13 VAL 12 HB -0.08 0.09 -0.12 -0.04 2.12 1.96 2yrnA13 VAL 12 HG13 -0.16 0.01 0.02 -0.04 0.97 0.79 2yrnA13 VAL 12 HG23 -0.20 -0.04 -0.02 -0.04 0.95 0.65 2yrnA13 ILE 13 H -0.11 0.15 0.14 -0.55 8.25 7.87 2yrnA13 ILE 13 HA -0.09 0.15 0.69 -0.75 4.18 4.18 2yrnA13 ILE 13 HB -0.05 -0.02 0.08 -0.04 1.89 1.86 2yrnA13 ILE 13 HG12 -0.04 -0.01 -0.05 -0.04 1.49 1.35 2yrnA13 ILE 13 HG13 -0.02 0.02 -0.01 -0.04 1.21 1.16 2yrnA13 ILE 13 HG23 -0.00 -0.00 -0.15 -0.04 0.93 0.73 2yrnA13 ILE 13 HD13 -0.01 0.02 -0.07 -0.04 0.88 0.77 2yrnA13 HIS 14 H 0.02 0.21 0.07 -0.55 8.41 8.16 2yrnA13 HIS 14 HA -0.02 0.17 0.90 -0.75 4.63 4.92 2yrnA13 HIS 14 HB2 -0.04 0.02 0.14 -0.04 3.26 3.34 2yrnA13 HIS 14 HB3 -0.05 -0.03 -0.09 -0.04 3.20 2.98 2yrnA13 HIS 14 HD2 -0.03 -0.03 -0.04 -0.04 6.97 6.83 2yrnA13 HIS 14 HE1 -0.03 0.03 -0.03 -0.04 7.75 7.68 2yrnA13 GLY 15 H 0.02 0.25 -0.07 -0.55 8.43 8.09 2yrnA13 GLY 15 HA2 0.04 0.12 0.29 -0.51 4.01 3.95 2yrnA13 GLY 15 HA3 0.03 0.04 0.32 -0.51 4.01 3.89 2yrnA13 LEU 16 H 0.04 0.19 0.16 -0.55 8.37 8.21 2yrnA13 LEU 16 HA 0.07 0.16 0.40 -0.75 4.35 4.22 2yrnA13 LEU 16 HB2 0.03 -0.07 0.17 -0.04 1.64 1.73 2yrnA13 LEU 16 HB3 0.05 0.01 -0.01 -0.04 1.64 1.65 2yrnA13 LEU 16 HG 0.03 -0.00 0.13 -0.04 1.64 1.75 2yrnA13 LEU 16 HD13 0.02 0.01 0.03 -0.04 0.93 0.94 2yrnA13 LEU 16 HD23 0.04 0.03 0.02 -0.04 0.89 0.93 2yrnA13 GLU 17 H 0.04 0.12 -0.10 -0.55 8.60 8.12 2yrnA13 GLU 17 HA 0.04 0.03 0.37 -0.75 4.29 3.98 2yrnA13 GLU 17 HB2 0.03 0.07 0.04 -0.04 2.09 2.19 2yrnA13 GLU 17 HB3 0.03 0.00 0.10 -0.04 1.99 2.08 2yrnA13 GLU 17 HG2 0.03 0.02 -0.16 -0.04 2.34 2.19 2yrnA13 GLU 17 HG3 0.02 0.10 -0.06 -0.04 2.34 2.36 2yrnA13 ASP 18 H 0.05 0.03 -0.69 -0.55 8.40 7.24 2yrnA13 ASP 18 HA 0.05 0.08 0.43 -0.75 4.63 4.43 2yrnA13 ASP 18 HB2 0.09 0.02 -0.24 -0.04 2.71 2.54 2yrnA13 ASP 18 HB3 0.22 0.03 -0.06 -0.04 2.70 2.86 2yrnA13 GLN 19 H 0.03 0.60 -0.16 -0.55 8.47 8.40 2yrnA13 GLN 19 HA -0.22 0.03 0.42 -0.75 4.36 3.85 2yrnA13 GLN 19 HB2 0.10 0.05 0.16 -0.04 2.15 2.41 2yrnA13 GLN 19 HB3 -0.13 -0.04 0.03 -0.04 2.02 1.83 2yrnA13 GLN 19 HG2 0.01 0.09 0.07 -0.04 2.40 2.52 2yrnA13 GLN 19 HG3 0.07 -0.02 -0.12 -0.04 2.39 2.28 2yrnA13 GLN 19 HE21 0.08 0.11 0.00 -0.04 6.97 7.12 2yrnA13 GLN 19 HE22 0.18 -0.01 -0.02 -0.04 7.69 7.79 2yrnA13 LYS 20 H 0.05 0.41 -0.19 -0.55 8.42 8.13 2yrnA13 LYS 20 HA 0.17 -0.03 0.29 -0.75 4.32 4.00 2yrnA13 LYS 20 HB2 0.08 -0.08 0.10 -0.04 1.87 1.92 2yrnA13 LYS 20 HB3 0.04 0.32 0.12 -0.04 1.79 2.23 2yrnA13 LYS 20 HG2 0.02 0.12 -0.38 -0.04 1.46 1.18 2yrnA13 LYS 20 HG3 0.04 -0.16 0.03 -0.04 1.46 1.33 2yrnA13 LYS 20 HD2 0.04 -0.02 0.05 -0.04 1.69 1.72 2yrnA13 LYS 20 HD3 0.03 0.14 0.03 -0.04 1.68 1.83 2yrnA13 LYS 20 HE2 0.02 0.12 0.11 -0.04 2.99 3.20 2yrnA13 LYS 20 HE3 0.04 -0.31 0.10 -0.04 2.99 2.77 2yrnA13 ARG 21 H -0.03 0.30 -0.54 -0.55 8.46 7.64 2yrnA13 ARG 21 HA -0.02 0.03 0.50 -0.75 4.34 4.09 2yrnA13 ARG 21 HB2 -0.01 -0.01 0.13 -0.04 1.90 1.96 2yrnA13 ARG 21 HB3 -0.07 0.12 0.14 -0.04 1.80 1.95 2yrnA13 ARG 21 HG2 -0.02 0.02 0.01 -0.04 1.67 1.64 2yrnA13 ARG 21 HG3 -0.03 -0.02 -0.07 -0.04 1.67 1.50 2yrnA13 ARG 21 HD2 -0.01 -0.04 0.08 -0.04 3.22 3.21 2yrnA13 ARG 21 HD3 0.00 -0.00 0.04 -0.04 3.22 3.21 2yrnA13 ILE 22 H -0.19 0.33 0.05 -0.55 8.25 7.88 2yrnA13 ILE 22 HA -0.16 0.02 0.38 -0.75 4.18 3.66 2yrnA13 ILE 22 HB -0.55 0.07 0.18 -0.04 1.89 1.55 2yrnA13 ILE 22 HG12 -0.50 -0.00 0.06 -0.04 1.49 1.01 2yrnA13 ILE 22 HG13 -0.39 0.09 0.14 -0.04 1.21 1.01 2yrnA13 ILE 22 HG23 -0.29 -0.01 -0.02 -0.04 0.93 0.57 2yrnA13 ILE 22 HD13 -0.47 -0.02 0.00 -0.04 0.88 0.35 2yrnA13 TYR 23 H -0.26 0.53 -0.27 -0.55 8.29 7.74 2yrnA13 TYR 23 HA 0.03 0.08 0.44 -0.75 4.56 4.35 2yrnA13 TYR 23 HB2 -0.20 0.05 0.04 -0.04 3.06 2.91 2yrnA13 TYR 23 HB3 -0.49 -0.05 -0.04 -0.04 2.98 2.36 2yrnA13 TYR 23 HD2 -0.07 -0.04 -0.15 -0.04 7.15 6.84 2yrnA13 TYR 23 HE2 -0.05 -0.00 -0.10 -0.04 6.85 6.65 2yrnA13 THR 24 H -0.01 0.48 -0.09 -0.55 8.28 8.12 2yrnA13 THR 24 HA -0.09 -0.09 0.37 -0.75 4.39 3.82 2yrnA13 THR 24 HB -0.01 0.17 0.28 -0.04 4.32 4.72 2yrnA13 THR 24 HG23 -0.00 -0.03 0.01 -0.04 1.22 1.15 2yrnA13 ASP 25 H 0.03 0.52 -0.20 -0.55 8.40 8.20 2yrnA13 ASP 25 HA 0.03 0.01 0.44 -0.75 4.63 4.36 2yrnA13 ASP 25 HB2 0.01 -0.01 0.10 -0.04 2.71 2.76 2yrnA13 ASP 25 HB3 0.04 0.14 0.12 -0.04 2.70 2.96 2yrnA13 TRP 26 H 0.26 0.36 -0.15 -0.55 7.97 7.89 2yrnA13 TRP 26 HA 0.06 0.01 0.41 -0.75 4.62 4.35 2yrnA13 TRP 26 HB2 0.10 0.03 0.17 -0.04 3.23 3.49 2yrnA13 TRP 26 HB3 0.16 0.09 0.25 -0.04 3.23 3.69 2yrnA13 TRP 26 HD1 0.11 -0.01 0.04 -0.04 7.22 7.32 2yrnA13 TRP 26 HE1 0.26 0.03 -0.00 -0.04 10.20 10.45 2yrnA13 TRP 26 HE3 0.45 -0.01 -0.04 -0.04 7.59 7.94 2yrnA13 TRP 26 HZ2 0.24 0.09 -0.00 -0.04 7.44 7.73 2yrnA13 TRP 26 HZ3 0.33 -0.07 -0.07 -0.04 7.13 7.28 2yrnA13 TRP 26 HH2 0.02 0.02 -0.17 -0.04 7.19 7.02 2yrnA13 ALA 27 H 0.30 0.60 -0.08 -0.55 8.40 8.68 2yrnA13 ALA 27 HA -0.06 0.05 0.44 -0.75 4.34 4.02 2yrnA13 ALA 27 HB3 0.20 0.00 0.02 -0.04 1.41 1.60 2yrnA13 ASN 28 H 0.04 0.53 -0.14 -0.55 8.53 8.41 2yrnA13 ASN 28 HA -0.01 -0.04 0.40 -0.75 4.76 4.36 2yrnA13 ASN 28 HB2 0.02 0.20 0.30 -0.04 2.88 3.36 2yrnA13 ASN 28 HB3 0.01 -0.02 0.03 -0.04 2.79 2.77 2yrnA13 ASN 28 HD21 0.01 0.15 0.22 -0.04 7.03 7.38 2yrnA13 ASN 28 HD22 0.01 -0.18 0.12 -0.04 7.74 7.65 2yrnA13 HIS 29 H -0.00 0.53 -0.22 -0.55 8.41 8.17 2yrnA13 HIS 29 HA -0.13 -0.02 0.39 -0.75 4.63 4.12 2yrnA13 HIS 29 HB2 -0.20 -0.03 0.13 -0.04 3.26 3.13 2yrnA13 HIS 29 HB3 -0.46 0.28 0.20 -0.04 3.20 3.17 2yrnA13 HIS 29 HD2 -1.02 0.04 -0.01 -0.04 6.97 5.94 2yrnA13 HIS 29 HE1 -0.13 -0.01 -0.03 -0.04 7.75 7.54 2yrnA13 TYR 30 H -0.39 0.32 -0.13 -0.55 8.29 7.54 2yrnA13 TYR 30 HA -0.51 0.01 0.38 -0.75 4.56 3.69 2yrnA13 TYR 30 HB2 -0.30 0.13 0.17 -0.04 3.06 3.02 2yrnA13 TYR 30 HB3 -0.25 -0.00 0.14 -0.04 2.98 2.83 2yrnA13 TYR 30 HD2 -0.52 0.01 0.07 -0.04 7.15 6.66 2yrnA13 TYR 30 HE2 -1.26 0.01 -0.01 -0.04 6.85 5.55 2yrnA13 LEU 31 H -0.08 0.35 -0.50 -0.55 8.37 7.60 2yrnA13 LEU 31 HA -0.08 0.07 0.48 -0.75 4.35 4.07 2yrnA13 LEU 31 HB2 -0.05 0.09 0.23 -0.04 1.64 1.87 2yrnA13 LEU 31 HB3 -0.04 0.18 -0.01 -0.04 1.64 1.73 2yrnA13 LEU 31 HG -0.12 -0.01 -0.14 -0.04 1.64 1.32 2yrnA13 LEU 31 HD13 -0.14 -0.04 -0.14 -0.04 0.93 0.57 2yrnA13 LEU 31 HD23 -0.53 -0.00 -0.13 -0.04 0.89 0.19 2yrnA13 ALA 32 H -0.04 0.70 0.13 -0.55 8.40 8.64 2yrnA13 ALA 32 HA 0.03 -0.03 0.36 -0.75 4.34 3.94 2yrnA13 ALA 32 HB3 0.01 0.00 0.06 -0.04 1.41 1.44 2yrnA13 LYS 33 H -0.13 0.74 -0.03 -0.55 8.42 8.44 2yrnA13 LYS 33 HA -0.03 -0.01 0.39 -0.75 4.32 3.91 2yrnA13 LYS 33 HB2 -0.08 -0.06 0.06 -0.04 1.87 1.74 2yrnA13 LYS 33 HB3 -0.33 0.06 0.09 -0.04 1.79 1.57 2yrnA13 LYS 33 HG2 -0.18 0.20 0.03 -0.04 1.46 1.47 2yrnA13 LYS 33 HG3 -0.08 -0.01 -0.32 -0.04 1.46 1.01 2yrnA13 LYS 33 HD2 -0.63 -0.05 -0.08 -0.04 1.69 0.89 2yrnA13 LYS 33 HD3 -0.11 -0.01 0.00 -0.04 1.68 1.52 2yrnA13 LYS 33 HE2 -0.05 -0.04 -0.05 -0.04 2.99 2.81 2yrnA13 LYS 33 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 2yrnA13 SER 34 H -0.05 0.27 -0.64 -0.55 8.46 7.50 2yrnA13 SER 34 HA -0.00 0.08 0.61 -0.75 4.49 4.42 2yrnA13 SER 34 HB2 -0.02 -0.01 0.08 -0.04 3.95 3.96 2yrnA13 SER 34 HB3 0.01 0.10 0.11 -0.04 3.93 4.11 2yrnA13 GLY 35 H 0.01 0.33 -0.83 -0.55 8.43 7.39 2yrnA13 GLY 35 HA2 0.01 -0.01 0.32 -0.51 4.01 3.83 2yrnA13 GLY 35 HA3 0.01 -0.05 0.34 -0.51 4.01 3.80 2yrnA13 HIS 36 H 0.08 0.23 -0.10 -0.55 8.41 8.07 2yrnA13 HIS 36 HA -0.01 0.06 0.83 -0.75 4.63 4.76 2yrnA13 HIS 36 HB2 -0.02 0.14 -0.20 -0.04 3.26 3.15 2yrnA13 HIS 36 HB3 -0.01 -0.05 -0.01 -0.04 3.20 3.09 2yrnA13 HIS 36 HD2 -0.01 0.10 -0.03 -0.04 6.97 6.98 2yrnA13 HIS 36 HE1 0.00 -0.11 -0.11 -0.04 7.75 7.48 2yrnA13 LYS 37 H -0.05 0.15 -0.08 -0.55 8.42 7.88 2yrnA13 LYS 37 HA 0.02 0.02 0.29 -0.75 4.32 3.90 2yrnA13 LYS 37 HB2 -0.05 -0.11 0.11 -0.04 1.87 1.77 2yrnA13 LYS 37 HB3 -0.01 -0.00 -0.00 -0.04 1.79 1.73 2yrnA13 LYS 37 HG2 -0.01 0.01 0.03 -0.04 1.46 1.44 2yrnA13 LYS 37 HG3 -0.03 0.02 0.05 -0.04 1.46 1.45 2yrnA13 LYS 37 HD2 -0.06 -0.02 0.03 -0.04 1.69 1.60 2yrnA13 LYS 37 HD3 -0.03 -0.02 0.01 -0.04 1.68 1.60 2yrnA13 LYS 37 HE2 -0.03 0.05 -0.00 -0.04 2.99 2.96 2yrnA13 LYS 37 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.91 2yrnA13 ARG 38 H -0.04 -0.03 -0.19 -0.55 8.46 7.66 2yrnA13 ARG 38 HA 0.06 -0.06 0.31 -0.75 4.34 3.90 2yrnA13 ARG 38 HB2 0.03 -0.04 0.07 -0.04 1.90 1.91 2yrnA13 ARG 38 HB3 0.30 0.04 -0.08 -0.04 1.80 2.01 2yrnA13 ARG 38 HG2 0.11 0.13 -0.05 -0.04 1.67 1.82 2yrnA13 ARG 38 HG3 0.06 -0.04 0.07 -0.04 1.67 1.72 2yrnA13 ARG 38 HD2 0.26 0.02 -0.07 -0.04 3.22 3.38 2yrnA13 ARG 38 HD3 0.09 -0.05 -0.03 -0.04 3.22 3.19 2yrnA13 LEU 39 H 0.06 0.06 0.19 -0.55 8.37 8.13 2yrnA13 LEU 39 HA 0.04 0.27 0.80 -0.75 4.35 4.71 2yrnA13 LEU 39 HB2 0.03 -0.07 -0.03 -0.04 1.64 1.53 2yrnA13 LEU 39 HB3 0.02 -0.06 0.03 -0.04 1.64 1.59 2yrnA13 LEU 39 HG 0.04 0.33 -0.25 -0.04 1.64 1.72 2yrnA13 LEU 39 HD13 0.02 -0.03 -0.04 -0.04 0.93 0.84 2yrnA13 LEU 39 HD23 0.03 0.02 0.06 -0.04 0.89 0.96 2yrnA13 ILE 40 H 0.01 0.24 0.06 -0.55 8.25 8.02 2yrnA13 ILE 40 HA 0.02 0.03 0.58 -0.75 4.18 4.06 2yrnA13 ILE 40 HB 0.00 0.11 0.16 -0.04 1.89 2.12 2yrnA13 ILE 40 HG12 0.03 -0.06 -0.14 -0.04 1.49 1.28 2yrnA13 ILE 40 HG13 0.00 0.06 -0.13 -0.04 1.21 1.10 2yrnA13 ILE 40 HG23 0.01 -0.04 -0.29 -0.04 0.93 0.57 2yrnA13 ILE 40 HD13 0.06 0.02 -0.10 -0.04 0.88 0.83 2yrnA13 ARG 41 H 0.02 0.20 0.14 -0.55 8.46 8.27 2yrnA13 ARG 41 HA 0.02 0.19 0.57 -0.75 4.34 4.36 2yrnA13 ARG 41 HB2 0.02 -0.09 0.15 -0.04 1.90 1.95 2yrnA13 ARG 41 HB3 0.02 0.03 -0.00 -0.04 1.80 1.80 2yrnA13 ARG 41 HG2 0.02 0.05 -0.12 -0.04 1.67 1.58 2yrnA13 ARG 41 HG3 0.02 0.02 0.01 -0.04 1.67 1.68 2yrnA13 ARG 41 HD2 0.01 0.00 -0.02 -0.04 3.22 3.18 2yrnA13 ARG 41 HD3 0.01 0.01 -0.03 -0.04 3.22 3.18 2yrnA13 ASP 42 H 0.02 0.13 0.02 -0.55 8.40 8.03 2yrnA13 ASP 42 HA 0.02 0.26 0.95 -0.75 4.63 5.11 2yrnA13 ASP 42 HB2 0.02 0.03 0.13 -0.04 2.71 2.85 2yrnA13 ASP 42 HB3 0.03 -0.07 0.00 -0.04 2.70 2.62 2yrnA13 LEU 43 H 0.02 0.39 0.01 -0.55 8.37 8.25 2yrnA13 LEU 43 HA 0.05 0.08 0.35 -0.75 4.35 4.08 2yrnA13 LEU 43 HB2 0.00 0.17 0.10 -0.04 1.64 1.87 2yrnA13 LEU 43 HB3 0.05 -0.02 0.02 -0.04 1.64 1.65 2yrnA13 LEU 43 HG 0.14 -0.07 -0.03 -0.04 1.64 1.63 2yrnA13 LEU 43 HD13 -0.24 0.02 -0.05 -0.04 0.93 0.62 2yrnA13 LEU 43 HD23 0.04 0.04 -0.07 -0.04 0.89 0.85 2yrnA13 GLN 44 H 0.04 0.15 -0.24 -0.55 8.47 7.88 2yrnA13 GLN 44 HA 0.06 0.10 0.45 -0.75 4.36 4.21 2yrnA13 GLN 44 HB2 0.04 -0.01 0.05 -0.04 2.15 2.18 2yrnA13 GLN 44 HB3 0.03 0.17 0.19 -0.04 2.02 2.37 2yrnA13 GLN 44 HG2 0.04 0.07 -0.18 -0.04 2.40 2.29 2yrnA13 GLN 44 HG3 0.06 -0.11 -0.07 -0.04 2.39 2.23 2yrnA13 GLN 44 HE21 0.03 0.27 0.21 -0.04 6.97 7.44 2yrnA13 GLN 44 HE22 0.03 -0.01 0.10 -0.04 7.69 7.77 2yrnA13 GLN 45 H 0.04 0.26 -0.75 -0.55 8.47 7.48 2yrnA13 GLN 45 HA 0.03 0.26 0.88 -0.75 4.36 4.78 2yrnA13 GLN 45 HB2 0.03 -0.00 0.05 -0.04 2.15 2.19 2yrnA13 GLN 45 HB3 0.02 0.04 0.10 -0.04 2.02 2.15 2yrnA13 GLN 45 HG2 0.03 -0.19 -0.58 -0.04 2.40 1.61 2yrnA13 GLN 45 HG3 0.02 -0.01 -0.06 -0.04 2.39 2.30 2yrnA13 GLN 45 HE21 0.02 -0.04 -0.02 -0.04 6.97 6.89 2yrnA13 GLN 45 HE22 0.02 0.04 0.00 -0.04 7.69 7.71 2yrnA13 ASP 46 H 0.05 0.32 0.20 -0.55 8.40 8.42 2yrnA13 ASP 46 HA 0.04 0.17 0.68 -0.75 4.63 4.77 2yrnA13 ASP 46 HB2 0.07 0.01 -0.01 -0.04 2.71 2.73 2yrnA13 ASP 46 HB3 0.05 0.01 -0.03 -0.04 2.70 2.69 2yrnA13 VAL 47 H 0.07 0.31 -0.00 -0.55 8.24 8.08 2yrnA13 VAL 47 HA 0.06 0.05 0.64 -0.75 4.13 4.13 2yrnA13 VAL 47 HB 0.07 -0.01 0.01 -0.04 2.12 2.15 2yrnA13 VAL 47 HG13 0.24 0.01 -0.03 -0.04 0.97 1.16 2yrnA13 VAL 47 HG23 0.08 -0.03 -0.03 -0.04 0.95 0.93 2yrnA13 THR 48 H 0.04 0.03 -0.41 -0.55 8.28 7.40 2yrnA13 THR 48 HA 0.02 0.08 0.18 -0.75 4.39 3.91 2yrnA13 THR 48 HB 0.02 0.14 0.06 -0.04 4.32 4.50 2yrnA13 THR 48 HG23 0.03 -0.01 -0.07 -0.04 1.22 1.13 2yrnA13 ASP 49 H 0.02 0.13 -0.44 -0.55 8.40 7.56 2yrnA13 ASP 49 HA 0.01 0.15 0.49 -0.75 4.63 4.52 2yrnA13 ASP 49 HB2 0.02 -0.05 0.05 -0.04 2.71 2.68 2yrnA13 ASP 49 HB3 0.01 0.02 0.09 -0.04 2.70 2.77 2yrnA13 GLY 50 H 0.01 0.10 -0.50 -0.55 8.43 7.49 2yrnA13 GLY 50 HA2 -0.00 0.04 0.29 -0.51 4.01 3.83 2yrnA13 GLY 50 HA3 -0.01 0.11 0.42 -0.51 4.01 4.01 2yrnA13 VAL 51 H -0.00 0.15 -0.91 -0.55 8.24 6.93 2yrnA13 VAL 51 HA -0.02 0.10 0.38 -0.75 4.13 3.83 2yrnA13 VAL 51 HB 0.01 -0.13 0.12 -0.04 2.12 2.08 2yrnA13 VAL 51 HG13 0.01 0.03 -0.06 -0.04 0.97 0.91 2yrnA13 VAL 51 HG23 -0.00 0.05 0.06 -0.04 0.95 1.01 2yrnA13 LEU 52 H 0.01 0.13 -0.02 -0.55 8.37 7.94 2yrnA13 LEU 52 HA -0.02 0.13 0.33 -0.75 4.35 4.04 2yrnA13 LEU 52 HB2 0.02 -0.01 0.12 -0.04 1.64 1.73 2yrnA13 LEU 52 HB3 0.03 0.05 -0.04 -0.04 1.64 1.63 2yrnA13 LEU 52 HG -0.01 0.06 -0.04 -0.04 1.64 1.61 2yrnA13 LEU 52 HD13 0.04 -0.01 -0.08 -0.04 0.93 0.84 2yrnA13 LEU 52 HD23 -0.06 0.01 -0.23 -0.04 0.89 0.57 2yrnA13 LEU 53 H 0.01 0.05 -0.48 -0.55 8.37 7.41 2yrnA13 LEU 53 HA 0.09 0.03 0.25 -0.75 4.35 3.96 2yrnA13 LEU 53 HB2 0.06 -0.08 0.04 -0.04 1.64 1.62 2yrnA13 LEU 53 HB3 0.00 -0.02 0.06 -0.04 1.64 1.64 2yrnA13 LEU 53 HG -0.06 0.09 -0.28 -0.04 1.64 1.35 2yrnA13 LEU 53 HD13 -0.14 -0.02 -0.10 -0.04 0.93 0.63 2yrnA13 LEU 53 HD23 -0.04 -0.00 0.00 -0.04 0.89 0.81 2yrnA13 ALA 54 H -0.04 0.57 -0.20 -0.55 8.40 8.18 2yrnA13 ALA 54 HA -0.12 -0.04 0.42 -0.75 4.34 3.85 2yrnA13 ALA 54 HB3 -0.11 0.05 0.10 -0.04 1.41 1.40 2yrnA13 GLN 55 H -0.06 0.44 -0.17 -0.55 8.47 8.13 2yrnA13 GLN 55 HA -0.07 0.01 0.27 -0.75 4.36 3.81 2yrnA13 GLN 55 HB2 -0.13 0.19 0.05 -0.04 2.15 2.22 2yrnA13 GLN 55 HB3 -0.15 0.04 -0.01 -0.04 2.02 1.86 2yrnA13 GLN 55 HG2 -0.02 -0.03 0.02 -0.04 2.40 2.33 2yrnA13 GLN 55 HG3 -0.04 0.12 0.04 -0.04 2.39 2.46 2yrnA13 GLN 55 HE21 0.35 -0.02 -0.04 -0.04 6.97 7.22 2yrnA13 GLN 55 HE22 0.09 0.01 -0.04 -0.04 7.69 7.71 2yrnA13 ILE 56 H -0.07 0.26 -0.76 -0.55 8.25 7.13 2yrnA13 ILE 56 HA -0.12 0.13 0.52 -0.75 4.18 3.96 2yrnA13 ILE 56 HB 0.01 0.14 0.13 -0.04 1.89 2.13 2yrnA13 ILE 56 HG12 0.07 -0.12 -0.04 -0.04 1.49 1.36 2yrnA13 ILE 56 HG13 -0.05 0.07 -0.12 -0.04 1.21 1.07 2yrnA13 ILE 56 HG23 -0.20 -0.05 -0.07 -0.04 0.93 0.57 2yrnA13 ILE 56 HD13 0.01 -0.03 -0.10 -0.04 0.88 0.72 2yrnA13 ILE 57 H -0.12 0.31 0.12 -0.55 8.25 8.01 2yrnA13 ILE 57 HA -0.16 0.02 0.36 -0.75 4.18 3.65 2yrnA13 ILE 57 HB -0.16 -0.04 0.17 -0.04 1.89 1.82 2yrnA13 ILE 57 HG12 -0.12 -0.02 -0.01 -0.04 1.49 1.31 2yrnA13 ILE 57 HG13 -0.11 0.23 0.09 -0.04 1.21 1.38 2yrnA13 ILE 57 HG23 0.03 0.00 -0.14 -0.04 0.93 0.78 2yrnA13 ILE 57 HD13 -0.09 -0.03 -0.08 -0.04 0.88 0.64 2yrnA13 GLN 58 H -0.17 0.48 -0.04 -0.55 8.47 8.20 2yrnA13 GLN 58 HA -0.15 -0.04 0.23 -0.75 4.36 3.65 2yrnA13 GLN 58 HB2 -0.12 0.06 -0.07 -0.04 2.15 1.98 2yrnA13 GLN 58 HB3 -0.10 0.12 0.07 -0.04 2.02 2.07 2yrnA13 GLN 58 HG2 -0.27 -0.05 0.02 -0.04 2.40 2.05 2yrnA13 GLN 58 HG3 -0.25 -0.07 -0.03 -0.04 2.39 2.00 2yrnA13 GLN 58 HE21 -0.14 -0.05 -0.13 -0.04 6.97 6.62 2yrnA13 GLN 58 HE22 -0.09 0.03 -0.03 -0.04 7.69 7.56 2yrnA13 VAL 59 H -0.13 0.17 -1.11 -0.55 8.24 6.62 2yrnA13 VAL 59 HA -0.04 0.09 0.69 -0.75 4.13 4.12 2yrnA13 VAL 59 HB -0.14 0.08 0.30 -0.04 2.12 2.31 2yrnA13 VAL 59 HG13 0.05 -0.03 -0.00 -0.04 0.97 0.95 2yrnA13 VAL 59 HG23 -0.05 -0.03 0.04 -0.04 0.95 0.87 2yrnA13 VAL 60 H -0.42 0.61 0.27 -0.55 8.24 8.15 2yrnA13 VAL 60 HA -0.18 0.00 0.36 -0.75 4.13 3.55 2yrnA13 VAL 60 HB -1.98 -0.06 0.13 -0.04 2.12 0.17 2yrnA13 VAL 60 HG13 -0.27 0.05 -0.05 -0.04 0.97 0.65 2yrnA13 VAL 60 HG23 0.07 -0.01 -0.02 -0.04 0.95 0.95 2yrnA13 ALA 61 H -0.08 0.38 -0.79 -0.55 8.40 7.37 2yrnA13 ALA 61 HA 0.14 0.16 0.74 -0.75 4.34 4.62 2yrnA13 ALA 61 HB3 0.02 0.01 -0.12 -0.04 1.41 1.28 2yrnA13 ASN 62 H 0.01 0.21 -0.23 -0.55 8.53 7.98 2yrnA13 ASN 62 HA 0.02 0.03 0.46 -0.75 4.76 4.51 2yrnA13 ASN 62 HB2 0.06 0.01 -0.26 -0.04 2.88 2.66 2yrnA13 ASN 62 HB3 0.06 0.11 0.30 -0.04 2.79 3.22 2yrnA13 ASN 62 HD21 0.04 0.02 0.13 -0.04 7.03 7.18 2yrnA13 ASN 62 HD22 0.03 -0.09 0.07 -0.04 7.74 7.72 2yrnA13 GLU 63 H 0.03 0.23 -0.03 -0.55 8.60 8.30 2yrnA13 GLU 63 HA 0.04 0.17 0.82 -0.75 4.29 4.56 2yrnA13 GLU 63 HB2 0.17 0.14 -0.29 -0.04 2.09 2.07 2yrnA13 GLU 63 HB3 0.31 -0.08 -0.18 -0.04 1.99 2.00 2yrnA13 GLU 63 HG2 0.19 -0.01 0.06 -0.04 2.34 2.54 2yrnA13 GLU 63 HG3 0.09 0.03 0.13 -0.04 2.34 2.55 2yrnA13 LYS 64 H 0.01 0.20 0.13 -0.55 8.42 8.20 2yrnA13 LYS 64 HA -0.14 0.17 0.91 -0.75 4.32 4.51 2yrnA13 LYS 64 HB2 -0.04 0.09 -0.12 -0.04 1.87 1.76 2yrnA13 LYS 64 HB3 -0.03 -0.02 0.02 -0.04 1.79 1.72 2yrnA13 LYS 64 HG2 -0.08 -0.01 -0.43 -0.04 1.46 0.90 2yrnA13 LYS 64 HG3 -0.06 0.03 -0.05 -0.04 1.46 1.34 2yrnA13 LYS 64 HD2 -0.03 0.02 -0.08 -0.04 1.69 1.57 2yrnA13 LYS 64 HD3 -0.02 -0.02 -0.10 -0.04 1.68 1.49 2yrnA13 LYS 64 HE2 -0.03 -0.08 -0.22 -0.04 2.99 2.62 2yrnA13 LYS 64 HE3 -0.04 0.07 -0.17 -0.04 2.99 2.82 2yrnA13 ILE 65 H -0.22 0.20 0.05 -0.55 8.25 7.73 2yrnA13 ILE 65 HA -0.21 0.15 0.81 -0.75 4.18 4.17 2yrnA13 ILE 65 HB -0.23 0.01 0.01 -0.04 1.89 1.64 2yrnA13 ILE 65 HG12 -1.45 0.08 -0.20 -0.04 1.49 -0.12 2yrnA13 ILE 65 HG13 -0.65 -0.02 -0.16 -0.04 1.21 0.35 2yrnA13 ILE 65 HG23 -0.16 -0.04 -0.22 -0.04 0.93 0.47 2yrnA13 ILE 65 HD13 -0.41 -0.00 -0.10 -0.04 0.88 0.32 2yrnA13 GLU 66 H -0.04 0.24 0.13 -0.55 8.60 8.38 2yrnA13 GLU 66 HA -0.04 0.18 0.51 -0.75 4.29 4.19 2yrnA13 GLU 66 HB2 -0.01 -0.01 0.05 -0.04 2.09 2.08 2yrnA13 GLU 66 HB3 -0.01 0.02 0.06 -0.04 1.99 2.02 2yrnA13 GLU 66 HG2 -0.02 0.03 -0.08 -0.04 2.34 2.23 2yrnA13 GLU 66 HG3 -0.00 0.06 0.02 -0.04 2.34 2.37 2yrnA13 ASP 67 H -0.04 0.04 -0.20 -0.55 8.40 7.66 2yrnA13 ASP 67 HA -0.02 0.16 0.48 -0.75 4.63 4.50 2yrnA13 ASP 67 HB2 -0.01 -0.01 0.09 -0.04 2.71 2.74 2yrnA13 ASP 67 HB3 -0.01 -0.01 0.18 -0.04 2.70 2.82 2yrnA13 ILE 68 H -0.04 0.47 -0.97 -0.55 8.25 7.16 2yrnA13 ILE 68 HA -0.04 0.10 0.86 -0.75 4.18 4.34 2yrnA13 ILE 68 HB -0.06 0.14 0.03 -0.04 1.89 1.96 2yrnA13 ILE 68 HG12 -0.10 -0.16 -0.48 -0.04 1.49 0.71 2yrnA13 ILE 68 HG13 -0.12 0.00 -0.05 -0.04 1.21 1.00 2yrnA13 ILE 68 HG23 -0.04 -0.03 -0.13 -0.04 0.93 0.68 2yrnA13 ILE 68 HD13 -0.09 -0.03 -0.08 -0.04 0.88 0.65 2yrnA13 ASN 69 H -0.02 0.14 -0.00 -0.55 8.53 8.10 2yrnA13 ASN 69 HA -0.01 0.10 0.33 -0.75 4.76 4.42 2yrnA13 ASN 69 HB2 -0.01 0.02 0.06 -0.04 2.88 2.91 2yrnA13 ASN 69 HB3 -0.01 -0.04 0.05 -0.04 2.79 2.75 2yrnA13 ASN 69 HD21 -0.01 0.04 -0.08 -0.04 7.03 6.94 2yrnA13 ASN 69 HD22 -0.01 0.06 0.03 -0.04 7.74 7.79 2yrnA13 GLY 70 H -0.02 0.05 -0.19 -0.55 8.43 7.73 2yrnA13 GLY 70 HA2 -0.01 0.01 0.29 -0.51 4.01 3.78 2yrnA13 GLY 70 HA3 -0.01 0.27 0.77 -0.51 4.01 4.53 2yrnA13 CYS 71 H -0.01 0.28 -0.42 -0.55 8.50 7.80 2yrnA13 CYS 71 HA -0.00 0.24 0.90 -0.75 4.58 4.97 2yrnA13 CYS 71 HB2 -0.00 0.02 -0.03 -0.04 2.97 2.91 2yrnA13 CYS 71 HB3 -0.00 -0.04 0.16 -0.04 2.97 3.04 2yrnA13 PRO 72 HA -0.00 -0.08 0.35 -0.51 4.44 4.20 2yrnA13 PRO 72 HB2 0.00 0.06 -0.11 -0.04 2.28 2.19 2yrnA13 PRO 72 HB3 -0.00 0.03 -0.14 -0.04 2.02 1.87 2yrnA13 PRO 72 HG2 0.00 0.03 0.11 -0.04 2.03 2.13 2yrnA13 PRO 72 HG3 -0.00 0.13 0.10 -0.04 2.03 2.22 2yrnA13 PRO 72 HD2 0.00 0.21 0.14 -0.04 3.68 3.98 2yrnA13 PRO 72 HD3 -0.00 -0.00 -0.45 -0.04 3.65 3.15 2yrnA13 LYS 73 H -0.00 -0.09 0.20 -0.55 8.42 7.97 2yrnA13 LYS 73 HA 0.00 0.25 0.90 -0.75 4.32 4.72 2yrnA13 LYS 73 HB2 -0.00 -0.09 0.13 -0.04 1.87 1.86 2yrnA13 LYS 73 HB3 0.00 -0.00 0.00 -0.04 1.79 1.75 2yrnA13 LYS 73 HG2 0.00 0.11 -0.14 -0.04 1.46 1.39 2yrnA13 LYS 73 HG3 -0.00 0.14 -0.25 -0.04 1.46 1.30 2yrnA13 LYS 73 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 2yrnA13 LYS 73 HD3 0.00 0.02 -0.04 -0.04 1.68 1.62 2yrnA13 LYS 73 HE2 -0.00 -0.06 0.00 -0.04 2.99 2.89 2yrnA13 LYS 73 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2yrnA13 ASN 74 H -0.00 -0.03 0.20 -0.55 8.53 8.16 2yrnA13 ASN 74 HA 0.00 0.21 0.52 -0.75 4.76 4.74 2yrnA13 ASN 74 HB2 -0.00 -0.03 0.18 -0.04 2.88 2.99 2yrnA13 ASN 74 HB3 0.00 -0.14 0.15 -0.04 2.79 2.76 2yrnA13 ASN 74 HD21 -0.00 -0.06 0.08 -0.04 7.03 7.00 2yrnA13 ASN 74 HD22 -0.00 0.09 0.05 -0.04 7.74 7.84 2yrnA13 ARG 75 H 0.00 0.17 0.18 -0.55 8.46 8.26 2yrnA13 ARG 75 HA 0.00 0.21 0.42 -0.75 4.34 4.21 2yrnA13 ARG 75 HB2 0.00 0.09 0.15 -0.04 1.90 2.10 2yrnA13 ARG 75 HB3 0.00 -0.09 0.18 -0.04 1.80 1.85 2yrnA13 ARG 75 HG2 0.00 -0.03 -0.22 -0.04 1.67 1.38 2yrnA13 ARG 75 HG3 0.00 0.07 0.02 -0.04 1.67 1.72 2yrnA13 ARG 75 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 2yrnA13 ARG 75 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19 2yrnA13 SER 76 H 0.00 0.11 0.01 -0.55 8.46 8.03 2yrnA13 SER 76 HA -0.00 0.11 0.45 -0.75 4.49 4.30 2yrnA13 SER 76 HB2 -0.00 0.07 0.08 -0.04 3.95 4.06 2yrnA13 SER 76 HB3 -0.00 -0.02 0.11 -0.04 3.93 3.98 2yrnA13 GLN 77 H -0.00 -0.01 -0.36 -0.55 8.47 7.55 2yrnA13 GLN 77 HA -0.00 0.07 0.30 -0.75 4.36 3.97 2yrnA13 GLN 77 HB2 -0.00 0.19 0.07 -0.04 2.15 2.37 2yrnA13 GLN 77 HB3 -0.00 0.01 0.02 -0.04 2.02 2.00 2yrnA13 GLN 77 HG2 -0.00 0.01 0.09 -0.04 2.40 2.45 2yrnA13 GLN 77 HG3 -0.00 -0.18 0.17 -0.04 2.39 2.34 2yrnA13 GLN 77 HE21 -0.00 -0.03 0.08 -0.04 6.97 6.98 2yrnA13 GLN 77 HE22 -0.00 0.10 0.00 -0.04 7.69 7.75 2yrnA13 MET 78 H -0.00 0.36 -0.48 -0.55 8.47 7.80 2yrnA13 MET 78 HA -0.00 0.07 0.47 -0.75 4.52 4.30 2yrnA13 MET 78 HB2 0.00 0.11 0.08 -0.04 2.15 2.31 2yrnA13 MET 78 HB3 0.00 0.22 0.07 -0.04 2.03 2.28 2yrnA13 MET 78 HG2 0.00 -0.03 0.02 -0.04 2.63 2.58 2yrnA13 MET 78 HG3 0.00 -0.05 -0.11 -0.04 2.56 2.36 2yrnA13 MET 78 HE3 0.00 -0.03 -0.18 -0.04 2.10 1.86 2yrnA13 ILE 79 H -0.00 0.23 -0.19 -0.55 8.25 7.74 2yrnA13 ILE 79 HA -0.00 -0.01 0.31 -0.75 4.18 3.73 2yrnA13 ILE 79 HB -0.00 0.11 0.19 -0.04 1.89 2.14 2yrnA13 ILE 79 HG12 0.00 0.21 0.22 -0.04 1.49 1.88 2yrnA13 ILE 79 HG13 -0.00 -0.07 0.04 -0.04 1.21 1.13 2yrnA13 ILE 79 HG23 -0.00 -0.04 -0.10 -0.04 0.93 0.75 2yrnA13 ILE 79 HD13 0.00 -0.02 -0.05 -0.04 0.88 0.76 2yrnA13 GLU 80 H -0.00 0.45 -0.17 -0.55 8.60 8.32 2yrnA13 GLU 80 HA -0.01 -0.02 0.35 -0.75 4.29 3.85 2yrnA13 GLU 80 HB2 -0.01 0.16 0.11 -0.04 2.09 2.31 2yrnA13 GLU 80 HB3 -0.01 0.04 -0.05 -0.04 1.99 1.93 2yrnA13 GLU 80 HG2 -0.00 -0.01 0.01 -0.04 2.34 2.30 2yrnA13 GLU 80 HG3 -0.00 -0.04 -0.01 -0.04 2.34 2.24 2yrnA13 ASN 81 H -0.01 0.32 -0.23 -0.55 8.53 8.06 2yrnA13 ASN 81 HA -0.02 -0.05 0.42 -0.75 4.76 4.36 2yrnA13 ASN 81 HB2 -0.01 0.27 0.23 -0.04 2.88 3.32 2yrnA13 ASN 81 HB3 -0.02 -0.15 0.13 -0.04 2.79 2.71 2yrnA13 ASN 81 HD21 -0.01 0.00 0.08 -0.04 7.03 7.06 2yrnA13 ASN 81 HD22 -0.01 -0.13 -0.03 -0.04 7.74 7.53 2yrnA13 ILE 82 H -0.01 0.49 -0.05 -0.55 8.25 8.13 2yrnA13 ILE 82 HA -0.02 0.01 0.43 -0.75 4.18 3.84 2yrnA13 ILE 82 HB -0.01 0.02 0.12 -0.04 1.89 1.98 2yrnA13 ILE 82 HG12 -0.00 0.04 -0.01 -0.04 1.49 1.47 2yrnA13 ILE 82 HG13 -0.00 0.04 -0.04 -0.04 1.21 1.16 2yrnA13 ILE 82 HG23 -0.01 -0.05 -0.05 -0.04 0.93 0.78 2yrnA13 ILE 82 HD13 0.01 0.05 -0.09 -0.04 0.88 0.80 2yrnA13 ASP 83 H -0.01 0.75 -0.06 -0.55 8.40 8.54 2yrnA13 ASP 83 HA -0.00 -0.11 0.37 -0.75 4.63 4.14 2yrnA13 ASP 83 HB2 -0.00 0.16 0.05 -0.04 2.71 2.88 2yrnA13 ASP 83 HB3 -0.00 0.10 0.09 -0.04 2.70 2.85 2yrnA13 ALA 84 H -0.01 0.87 -0.12 -0.55 8.40 8.59 2yrnA13 ALA 84 HA 0.02 -0.06 0.40 -0.75 4.34 3.94 2yrnA13 ALA 84 HB3 -0.03 0.02 0.09 -0.04 1.41 1.45 2yrnA13 CYS 85 H -0.02 0.43 -0.20 -0.55 8.50 8.16 2yrnA13 CYS 85 HA 0.02 0.02 0.37 -0.75 4.58 4.24 2yrnA13 CYS 85 HB2 -0.03 0.09 0.13 -0.04 2.97 3.12 2yrnA13 CYS 85 HB3 -0.04 -0.05 0.01 -0.04 2.97 2.85 2yrnA13 LEU 86 H 0.00 0.53 -0.12 -0.55 8.37 8.23 2yrnA13 LEU 86 HA -0.01 0.04 0.40 -0.75 4.35 4.02 2yrnA13 LEU 86 HB2 -0.00 0.11 0.16 -0.04 1.64 1.87 2yrnA13 LEU 86 HB3 -0.01 -0.05 -0.03 -0.04 1.64 1.51 2yrnA13 LEU 86 HG -0.02 0.22 -0.04 -0.04 1.64 1.76 2yrnA13 LEU 86 HD13 -0.01 -0.03 -0.15 -0.04 0.93 0.70 2yrnA13 LEU 86 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.74 2yrnA13 ASN 87 H 0.02 0.68 0.02 -0.55 8.53 8.71 2yrnA13 ASN 87 HA -0.00 -0.00 0.43 -0.75 4.76 4.43 2yrnA13 ASN 87 HB2 0.04 0.08 0.11 -0.04 2.88 3.07 2yrnA13 ASN 87 HB3 0.02 -0.01 0.02 -0.04 2.79 2.78 2yrnA13 ASN 87 HD21 0.01 0.25 -0.18 -0.04 7.03 7.07 2yrnA13 ASN 87 HD22 0.00 -0.12 -0.03 -0.04 7.74 7.55 2yrnA13 PHE 88 H 0.14 0.62 -0.22 -0.55 8.34 8.32 2yrnA13 PHE 88 HA -0.04 0.02 0.42 -0.75 4.62 4.27 2yrnA13 PHE 88 HB2 -0.05 -0.10 0.06 -0.04 3.15 3.01 2yrnA13 PHE 88 HB3 -0.06 0.09 0.15 -0.04 3.06 3.19 2yrnA13 PHE 88 HD2 -0.08 0.00 -0.13 -0.04 7.28 7.04 2yrnA13 PHE 88 HE2 -0.11 0.02 -0.19 -0.04 7.38 7.06 2yrnA13 PHE 88 HZ -0.09 0.05 -0.23 -0.04 7.32 7.00 2yrnA13 LEU 89 H 0.06 0.51 -0.24 -0.55 8.37 8.15 2yrnA13 LEU 89 HA -0.34 0.09 0.44 -0.75 4.35 3.78 2yrnA13 LEU 89 HB2 -0.03 0.08 0.18 -0.04 1.64 1.82 2yrnA13 LEU 89 HB3 -0.09 -0.07 -0.05 -0.04 1.64 1.39 2yrnA13 LEU 89 HG 0.12 0.14 0.06 -0.04 1.64 1.92 2yrnA13 LEU 89 HD13 -0.07 -0.05 -0.10 -0.04 0.93 0.67 2yrnA13 LEU 89 HD23 -0.10 -0.01 -0.06 -0.04 0.89 0.68 2yrnA13 ALA 90 H -0.06 0.57 -0.09 -0.55 8.40 8.27 2yrnA13 ALA 90 HA -0.04 0.23 0.51 -0.75 4.34 4.28 2yrnA13 ALA 90 HB3 -0.03 -0.01 0.13 -0.04 1.41 1.47 2yrnA13 ALA 91 H -0.11 0.39 -0.27 -0.55 8.40 7.85 2yrnA13 ALA 91 HA -0.06 -0.02 0.33 -0.75 4.34 3.84 2yrnA13 ALA 91 HB3 -0.13 0.03 0.06 -0.04 1.41 1.34 2yrnA13 LYS 92 H -0.21 0.28 -0.62 -0.55 8.42 7.32 2yrnA13 LYS 92 HA -0.05 0.04 0.49 -0.75 4.32 4.05 2yrnA13 LYS 92 HB2 -0.18 0.11 0.08 -0.04 1.87 1.83 2yrnA13 LYS 92 HB3 0.07 -0.01 0.06 -0.04 1.79 1.87 2yrnA13 LYS 92 HG2 -0.55 0.12 0.09 -0.04 1.46 1.08 2yrnA13 LYS 92 HG3 -0.61 -0.09 0.01 -0.04 1.46 0.72 2yrnA13 LYS 92 HD2 -0.08 0.04 0.00 -0.04 1.69 1.61 2yrnA13 LYS 92 HD3 -0.21 -0.03 -0.07 -0.04 1.68 1.32 2yrnA13 LYS 92 HE2 -0.21 -0.03 -0.06 -0.04 2.99 2.64 2yrnA13 LYS 92 HE3 -1.15 -0.01 -0.09 -0.04 2.99 1.71 2yrnA13 GLY 93 H -0.04 0.37 -0.16 -0.55 8.43 8.05 2yrnA13 GLY 93 HA2 0.00 -0.03 0.25 -0.51 4.01 3.72 2yrnA13 GLY 93 HA3 0.03 0.19 0.94 -0.51 4.01 4.66 2yrnA13 ILE 94 H -0.02 0.21 0.18 -0.55 8.25 8.06 2yrnA13 ILE 94 HA 0.03 0.20 0.90 -0.75 4.18 4.55 2yrnA13 ILE 94 HB -0.04 -0.08 -0.26 -0.04 1.89 1.47 2yrnA13 ILE 94 HG12 0.09 0.07 -0.19 -0.04 1.49 1.42 2yrnA13 ILE 94 HG13 0.05 0.02 -0.44 -0.04 1.21 0.80 2yrnA13 ILE 94 HG23 0.00 -0.02 -0.21 -0.04 0.93 0.66 2yrnA13 ILE 94 HD13 -0.09 0.00 -0.07 -0.04 0.88 0.69 2yrnA13 ASN 95 H 0.02 0.21 0.09 -0.55 8.53 8.29 2yrnA13 ASN 95 HA -0.00 0.02 0.54 -0.75 4.76 4.57 2yrnA13 ASN 95 HB2 0.01 0.10 0.09 -0.04 2.88 3.03 2yrnA13 ASN 95 HB3 0.01 0.04 0.15 -0.04 2.79 2.95 2yrnA13 ASN 95 HD21 -0.00 0.09 0.05 -0.04 7.03 7.12 2yrnA13 ASN 95 HD22 -0.01 -0.03 -0.00 -0.04 7.74 7.66 2yrnA13 ILE 96 H -0.01 0.09 0.27 -0.55 8.25 8.04 2yrnA13 ILE 96 HA -0.02 0.19 0.88 -0.75 4.18 4.48 2yrnA13 ILE 96 HB -0.02 -0.08 -0.03 -0.04 1.89 1.72 2yrnA13 ILE 96 HG12 -0.02 0.09 0.10 -0.04 1.49 1.63 2yrnA13 ILE 96 HG13 -0.01 -0.01 -0.11 -0.04 1.21 1.04 2yrnA13 ILE 96 HG23 -0.02 0.04 -0.13 -0.04 0.93 0.77 2yrnA13 ILE 96 HD13 -0.01 -0.03 -0.23 -0.04 0.88 0.57 2yrnA13 GLN 97 H -0.01 -0.00 0.15 -0.55 8.47 8.06 2yrnA13 GLN 97 HA -0.01 0.07 0.33 -0.75 4.36 3.99 2yrnA13 GLN 97 HB2 -0.01 -0.07 0.12 -0.04 2.15 2.15 2yrnA13 GLN 97 HB3 -0.01 0.08 -0.04 -0.04 2.02 2.00 2yrnA13 GLN 97 HG2 -0.01 -0.03 0.09 -0.04 2.40 2.41 2yrnA13 GLN 97 HG3 -0.01 0.04 0.04 -0.04 2.39 2.43 2yrnA13 GLN 97 HE21 -0.01 -0.03 0.02 -0.04 6.97 6.91 2yrnA13 GLN 97 HE22 -0.01 0.00 0.01 -0.04 7.69 7.66 2yrnA13 GLY 98 H -0.01 -0.03 -0.39 -0.55 8.43 7.45 2yrnA13 GLY 98 HA2 -0.02 0.03 0.35 -0.51 4.01 3.86 2yrnA13 GLY 98 HA3 -0.02 -0.03 0.20 -0.51 4.01 3.65 2yrnA13 LEU 99 H -0.02 0.05 -0.28 -0.55 8.37 7.57 2yrnA13 LEU 99 HA -0.02 -0.02 0.33 -0.75 4.35 3.89 2yrnA13 LEU 99 HB2 -0.02 0.13 0.03 -0.04 1.64 1.74 2yrnA13 LEU 99 HB3 -0.02 -0.18 0.06 -0.04 1.64 1.46 2yrnA13 LEU 99 HG -0.02 0.01 0.02 -0.04 1.64 1.61 2yrnA13 LEU 99 HD13 -0.03 0.02 0.02 -0.04 0.93 0.90 2yrnA13 LEU 99 HD23 -0.03 -0.00 -0.12 -0.04 0.89 0.70 2yrnA13 SER 100 H -0.01 0.11 0.07 -0.55 8.46 8.08 2yrnA13 SER 100 HA -0.01 0.20 0.69 -0.75 4.49 4.62 2yrnA13 SER 100 HB2 -0.01 -0.06 0.08 -0.04 3.95 3.92 2yrnA13 SER 100 HB3 -0.00 -0.19 0.04 -0.04 3.93 3.73 2yrnA13 ALA 101 H -0.01 0.29 0.09 -0.55 8.40 8.23 2yrnA13 ALA 101 HA -0.00 0.10 0.37 -0.75 4.34 4.05 2yrnA13 ALA 101 HB3 -0.00 0.05 0.07 -0.04 1.41 1.48 2yrnA13 GLU 102 H -0.00 0.14 -0.06 -0.55 8.60 8.13 2yrnA13 GLU 102 HA 0.00 0.11 0.36 -0.75 4.29 4.01 2yrnA13 GLU 102 HB2 -0.00 0.02 0.10 -0.04 2.09 2.17 2yrnA13 GLU 102 HB3 -0.00 0.01 0.01 -0.04 1.99 1.97 2yrnA13 GLU 102 HG2 0.00 0.04 -0.01 -0.04 2.34 2.33 2yrnA13 GLU 102 HG3 0.00 0.02 -0.12 -0.04 2.34 2.20 2yrnA13 GLU 103 H 0.00 0.05 -0.45 -0.55 8.60 7.66 2yrnA13 GLU 103 HA 0.00 0.09 0.43 -0.75 4.29 4.06 2yrnA13 GLU 103 HB2 0.00 0.14 0.15 -0.04 2.09 2.34 2yrnA13 GLU 103 HB3 0.00 -0.06 0.03 -0.04 1.99 1.92 2yrnA13 GLU 103 HG2 -0.00 -0.08 0.00 -0.04 2.34 2.22 2yrnA13 GLU 103 HG3 -0.00 0.09 0.01 -0.04 2.34 2.40 2yrnA13 ILE 104 H 0.00 0.60 -0.02 -0.55 8.25 8.28 2yrnA13 ILE 104 HA 0.02 -0.08 0.36 -0.75 4.18 3.72 2yrnA13 ILE 104 HB 0.01 0.14 0.12 -0.04 1.89 2.12 2yrnA13 ILE 104 HG12 0.01 -0.11 -0.14 -0.04 1.49 1.21 2yrnA13 ILE 104 HG13 0.00 0.16 0.05 -0.04 1.21 1.38 2yrnA13 ILE 104 HG23 0.02 -0.00 -0.27 -0.04 0.93 0.64 2yrnA13 ILE 104 HD13 -0.01 -0.00 -0.12 -0.04 0.88 0.70 2yrnA13 ARG 105 H 0.01 0.52 -0.22 -0.55 8.46 8.22 2yrnA13 ARG 105 HA 0.01 0.04 0.42 -0.75 4.34 4.05 2yrnA13 ARG 105 HB2 0.01 0.00 0.05 -0.04 1.90 1.91 2yrnA13 ARG 105 HB3 0.01 0.08 0.08 -0.04 1.80 1.92 2yrnA13 ARG 105 HG2 0.01 -0.00 -0.11 -0.04 1.67 1.53 2yrnA13 ARG 105 HG3 0.01 0.12 0.02 -0.04 1.67 1.77 2yrnA13 ARG 105 HD2 0.00 -0.10 0.01 -0.04 3.22 3.09 2yrnA13 ARG 105 HD3 0.00 -0.06 -0.01 -0.04 3.22 3.11 2yrnA13 ASN 106 H 0.01 0.28 -0.37 -0.55 8.53 7.90 2yrnA13 ASN 106 HA 0.01 0.06 0.46 -0.75 4.76 4.53 2yrnA13 ASN 106 HB2 0.01 0.11 0.23 -0.04 2.88 3.19 2yrnA13 ASN 106 HB3 0.01 -0.07 0.02 -0.04 2.79 2.71 2yrnA13 ASN 106 HD21 0.00 -0.07 -0.03 -0.04 7.03 6.89 2yrnA13 ASN 106 HD22 0.00 -0.07 -0.03 -0.04 7.74 7.60 2yrnA13 GLY 107 H 0.02 0.27 -0.34 -0.55 8.43 7.84 2yrnA13 GLY 107 HA2 0.03 0.06 0.33 -0.51 4.01 3.92 2yrnA13 GLY 107 HA3 0.02 0.21 0.83 -0.51 4.01 4.56 2yrnA13 ASN 108 H 0.02 0.35 0.05 -0.55 8.53 8.40 2yrnA13 ASN 108 HA 0.02 0.12 0.52 -0.75 4.76 4.66 2yrnA13 ASN 108 HB2 0.01 0.15 0.08 -0.04 2.88 3.09 2yrnA13 ASN 108 HB3 0.01 -0.13 0.09 -0.04 2.79 2.72 2yrnA13 ASN 108 HD21 0.00 -0.02 -0.05 -0.04 7.03 6.93 2yrnA13 ASN 108 HD22 0.00 0.08 -0.04 -0.04 7.74 7.75 2yrnA13 LEU 109 H 0.03 0.35 0.26 -0.55 8.37 8.46 2yrnA13 LEU 109 HA 0.05 0.02 0.30 -0.75 4.35 3.97 2yrnA13 LEU 109 HB2 0.04 0.12 0.17 -0.04 1.64 1.93 2yrnA13 LEU 109 HB3 0.03 -0.04 0.10 -0.04 1.64 1.69 2yrnA13 LEU 109 HG 0.07 -0.02 -0.20 -0.04 1.64 1.44 2yrnA13 LEU 109 HD13 0.06 0.01 0.02 -0.04 0.93 0.98 2yrnA13 LEU 109 HD23 0.04 0.01 -0.19 -0.04 0.89 0.71 2yrnA13 LYS 110 H 0.02 0.12 -0.23 -0.55 8.42 7.77 2yrnA13 LYS 110 HA 0.02 0.04 0.29 -0.75 4.32 3.91 2yrnA13 LYS 110 HB2 0.00 -0.04 -0.02 -0.04 1.87 1.78 2yrnA13 LYS 110 HB3 -0.01 0.09 -0.05 -0.04 1.79 1.78 2yrnA13 LYS 110 HG2 0.01 -0.08 0.04 -0.04 1.46 1.39 2yrnA13 LYS 110 HG3 0.00 0.07 0.01 -0.04 1.46 1.49 2yrnA13 LYS 110 HD2 -0.00 -0.02 0.04 -0.04 1.69 1.66 2yrnA13 LYS 110 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 2yrnA13 LYS 110 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 2yrnA13 LYS 110 HE3 -0.03 0.03 0.00 -0.04 2.99 2.95 2yrnA13 ALA 111 H 0.02 0.34 -0.48 -0.55 8.40 7.73 2yrnA13 ALA 111 HA -0.00 0.08 0.47 -0.75 4.34 4.14 2yrnA13 ALA 111 HB3 0.01 0.05 0.01 -0.04 1.41 1.43 2yrnA13 ILE 112 H 0.05 0.37 -0.03 -0.55 8.25 8.09 2yrnA13 ILE 112 HA 0.09 0.02 0.32 -0.75 4.18 3.85 2yrnA13 ILE 112 HB 0.09 -0.01 0.05 -0.04 1.89 1.98 2yrnA13 ILE 112 HG12 0.09 0.03 -0.19 -0.04 1.49 1.37 2yrnA13 ILE 112 HG13 0.07 -0.01 -0.03 -0.04 1.21 1.21 2yrnA13 ILE 112 HG23 0.19 -0.02 -0.24 -0.04 0.93 0.82 2yrnA13 ILE 112 HD13 0.05 -0.00 -0.37 -0.04 0.88 0.51 2yrnA13 LEU 113 H 0.09 0.61 -0.11 -0.55 8.37 8.42 2yrnA13 LEU 113 HA 0.16 -0.01 0.27 -0.75 4.35 4.02 2yrnA13 LEU 113 HB2 0.09 0.08 -0.02 -0.04 1.64 1.76 2yrnA13 LEU 113 HB3 0.24 0.02 -0.07 -0.04 1.64 1.79 2yrnA13 LEU 113 HG 0.12 -0.00 -0.06 -0.04 1.64 1.66 2yrnA13 LEU 113 HD13 0.11 -0.00 -0.06 -0.04 0.93 0.93 2yrnA13 LEU 113 HD23 0.31 -0.02 -0.07 -0.04 0.89 1.07 2yrnA13 GLY 114 H 0.02 0.36 -0.37 -0.55 8.43 7.90 2yrnA13 GLY 114 HA2 -0.07 0.01 0.37 -0.51 4.01 3.80 2yrnA13 GLY 114 HA3 -0.05 0.09 0.33 -0.51 4.01 3.87 2yrnA13 LEU 115 H -0.00 0.56 -0.16 -0.55 8.37 8.22 2yrnA13 LEU 115 HA -0.06 0.04 0.43 -0.75 4.35 4.01 2yrnA13 LEU 115 HB2 -0.06 -0.06 0.07 -0.04 1.64 1.54 2yrnA13 LEU 115 HB3 -0.03 0.18 0.24 -0.04 1.64 1.99 2yrnA13 LEU 115 HG -0.26 -0.01 -0.18 -0.04 1.64 1.14 2yrnA13 LEU 115 HD13 -0.13 -0.02 -0.06 -0.04 0.93 0.68 2yrnA13 LEU 115 HD23 -0.67 -0.02 -0.09 -0.04 0.89 0.07 2yrnA13 PHE 116 H -0.01 0.50 0.04 -0.55 8.34 8.31 2yrnA13 PHE 116 HA -0.21 0.01 0.40 -0.75 4.62 4.06 2yrnA13 PHE 116 HB2 -0.63 0.05 0.06 -0.04 3.15 2.58 2yrnA13 PHE 116 HB3 -1.01 0.01 -0.03 -0.04 3.06 1.99 2yrnA13 PHE 116 HD2 0.15 0.03 -0.01 -0.04 7.28 7.41 2yrnA13 PHE 116 HE2 0.27 -0.01 -0.04 -0.04 7.38 7.56 2yrnA13 PHE 116 HZ 0.11 0.02 -0.05 -0.04 7.32 7.36 2yrnA13 PHE 117 H -0.12 0.41 -0.52 -0.55 8.34 7.55 2yrnA13 PHE 117 HA -0.06 -0.00 0.40 -0.75 4.62 4.19 2yrnA13 PHE 117 HB2 0.07 -0.05 0.01 -0.04 3.15 3.14 2yrnA13 PHE 117 HB3 -0.05 0.08 0.18 -0.04 3.06 3.22 2yrnA13 PHE 117 HD2 0.07 0.02 -0.33 -0.04 7.28 7.00 2yrnA13 PHE 117 HE2 0.02 -0.02 -0.04 -0.04 7.38 7.30 2yrnA13 PHE 117 HZ 0.02 -0.01 -0.02 -0.04 7.32 7.27 2yrnA13 SER 118 H 0.09 0.42 -0.19 -0.55 8.46 8.23 2yrnA13 SER 118 HA 0.09 0.14 0.77 -0.75 4.49 4.73 2yrnA13 SER 118 HB2 0.03 0.04 0.19 -0.04 3.95 4.17 2yrnA13 SER 118 HB3 0.07 -0.06 0.07 -0.04 3.93 3.96 2yrnA13 LEU 119 H -0.07 0.68 0.19 -0.55 8.37 8.62 2yrnA13 LEU 119 HA -0.01 0.02 0.31 -0.75 4.35 3.92 2yrnA13 LEU 119 HB2 -0.13 -0.03 0.05 -0.04 1.64 1.48 2yrnA13 LEU 119 HB3 -0.20 -0.02 0.11 -0.04 1.64 1.49 2yrnA13 LEU 119 HG 0.24 0.06 -0.42 -0.04 1.64 1.48 2yrnA13 LEU 119 HD13 -0.03 0.00 -0.08 -0.04 0.93 0.78 2yrnA13 LEU 119 HD23 -0.14 -0.03 -0.10 -0.04 0.89 0.59 2yrnA13 SER 120 H -0.31 0.31 -0.27 -0.55 8.46 7.64 2yrnA13 SER 120 HA -0.36 -0.02 0.29 -0.75 4.49 3.65 2yrnA13 SER 120 HB2 -1.40 -0.04 0.09 -0.04 3.95 2.56 2yrnA13 SER 120 HB3 -0.46 0.12 -0.00 -0.04 3.93 3.55 2yrnA13 ARG 121 H -0.12 0.25 -0.52 -0.55 8.46 7.52 2yrnA13 ARG 121 HA -0.05 -0.06 0.33 -0.75 4.34 3.80 2yrnA13 ARG 121 HB2 0.01 0.11 0.14 -0.04 1.90 2.12 2yrnA13 ARG 121 HB3 -0.01 -0.04 0.04 -0.04 1.80 1.74 2yrnA13 ARG 121 HG2 -0.15 -0.09 0.10 -0.04 1.67 1.49 2yrnA13 ARG 121 HG3 -0.11 0.10 0.26 -0.04 1.67 1.89 2yrnA13 ARG 121 HD2 -0.02 -0.04 0.08 -0.04 3.22 3.20 2yrnA13 ARG 121 HD3 0.04 -0.06 0.10 -0.04 3.22 3.26 2yrnA13 TYR 122 H 0.14 0.31 -0.17 -0.55 8.29 8.01 2yrnA13 TYR 122 HA 0.01 0.01 0.26 -0.75 4.56 4.08 2yrnA13 TYR 122 HB2 0.00 -0.11 0.01 -0.04 3.06 2.92 2yrnA13 TYR 122 HB3 0.05 0.16 0.11 -0.04 2.98 3.26 2yrnA13 TYR 122 HD2 0.04 -0.04 -0.17 -0.04 7.15 6.94 2yrnA13 TYR 122 HE2 0.00 0.09 -0.03 -0.04 6.85 6.87 2yrnA13 LYS 123 H 0.37 0.16 -0.24 -0.55 8.42 8.15 2yrnA13 LYS 123 HA -0.00 0.07 0.43 -0.75 4.32 4.06 2yrnA13 LYS 123 HB2 0.50 -0.03 0.08 -0.04 1.87 2.37 2yrnA13 LYS 123 HB3 0.49 0.01 0.11 -0.04 1.79 2.36 2yrnA13 LYS 123 HG2 0.51 -0.09 -0.01 -0.04 1.46 1.82 2yrnA13 LYS 123 HG3 0.24 -0.09 -0.12 -0.04 1.46 1.46 2yrnA13 LYS 123 HD2 0.17 0.03 0.08 -0.04 1.69 1.93 2yrnA13 LYS 123 HD3 0.31 0.12 0.08 -0.04 1.68 2.16 2yrnA13 LYS 123 HE2 0.27 0.12 0.07 -0.04 2.99 3.40 2yrnA13 LYS 123 HE3 0.43 -0.10 0.02 -0.04 2.99 3.30 2yrnA13 GLN 124 H 0.12 0.50 -0.03 -0.55 8.47 8.52 2yrnA13 GLN 124 HA 0.08 -0.19 0.34 -0.75 4.36 3.83 2yrnA13 GLN 124 HB2 -0.01 0.23 0.21 -0.04 2.15 2.54 2yrnA13 GLN 124 HB3 -0.01 -0.10 -0.00 -0.04 2.02 1.87 2yrnA13 GLN 124 HG2 0.03 -0.08 0.00 -0.04 2.40 2.32 2yrnA13 GLN 124 HG3 -0.04 0.12 -0.30 -0.04 2.39 2.13 2yrnA13 GLN 124 HE21 -0.15 -0.02 -0.08 -0.04 6.97 6.68 2yrnA13 GLN 124 HE22 -0.13 -0.05 -0.04 -0.04 7.69 7.43 2yrnA13 GLN 125 H 0.03 -0.03 0.22 -0.55 8.47 8.15 2yrnA13 GLN 125 HA 0.00 -0.09 0.40 -0.75 4.36 3.93 2yrnA13 GLN 125 HB2 -0.01 0.14 -0.31 -0.04 2.15 1.92 2yrnA13 GLN 125 HB3 -0.02 -0.01 0.30 -0.04 2.02 2.25 2yrnA13 GLN 125 HG2 -0.01 -0.03 0.03 -0.04 2.40 2.36 2yrnA13 GLN 125 HG3 0.00 -0.01 0.08 -0.04 2.39 2.42 2yrnA13 GLN 125 HE21 0.01 0.02 0.03 -0.04 6.97 6.98 2yrnA13 GLN 125 HE22 0.00 -0.03 -0.00 -0.04 7.69 7.62 2yrnA13 GLN 126 H -0.00 0.08 0.04 -0.55 8.47 8.04 2yrnA13 GLN 126 HA -0.09 0.18 0.92 -0.75 4.36 4.61 2yrnA13 GLN 126 HB2 -0.20 0.40 0.07 -0.04 2.15 2.38 2yrnA13 GLN 126 HB3 -0.08 -0.13 0.25 -0.04 2.02 2.02 2yrnA13 GLN 126 HG2 -0.62 -0.00 0.05 -0.04 2.40 1.78 2yrnA13 GLN 126 HG3 -0.16 -0.13 0.19 -0.04 2.39 2.25 2yrnA13 GLN 126 HE21 -0.10 -0.08 0.01 -0.04 6.97 6.76 2yrnA13 GLN 126 HE22 -0.10 -0.06 0.01 -0.04 7.69 7.50 2yrnA13 GLN 127 H -0.02 0.21 -0.18 -0.55 8.47 7.94 2yrnA13 GLN 127 HA -0.00 0.15 0.71 -0.75 4.36 4.46 2yrnA13 GLN 127 HB2 0.01 -0.05 0.13 -0.04 2.15 2.21 2yrnA13 GLN 127 HB3 0.02 0.09 -0.10 -0.04 2.02 1.99 2yrnA13 GLN 127 HG2 0.01 -0.13 -0.04 -0.04 2.40 2.20 2yrnA13 GLN 127 HG3 0.01 0.16 -0.16 -0.04 2.39 2.36 2yrnA13 GLN 127 HE21 0.04 -0.07 -0.05 -0.04 6.97 6.84 2yrnA13 GLN 127 HE22 0.05 -0.01 -0.02 -0.04 7.69 7.67 2yrnA13 GLN 128 H 0.00 0.09 0.14 -0.55 8.47 8.16 2yrnA13 GLN 128 HA -0.00 0.13 0.49 -0.75 4.36 4.22 2yrnA13 GLN 128 HB2 0.00 -0.01 0.07 -0.04 2.15 2.17 2yrnA13 GLN 128 HB3 0.00 0.01 0.11 -0.04 2.02 2.11 2yrnA13 GLN 128 HG2 0.01 0.00 0.03 -0.04 2.40 2.39 2yrnA13 GLN 128 HG3 0.01 -0.02 0.12 -0.04 2.39 2.45 2yrnA13 GLN 128 HE21 0.01 0.00 -0.01 -0.04 6.97 6.93 2yrnA13 GLN 128 HE22 0.01 0.03 -0.07 -0.04 7.69 7.62 2yrnA13 PRO 129 HA 0.00 0.14 0.24 -0.51 4.44 4.31 2yrnA13 PRO 129 HB2 0.00 0.00 0.08 -0.04 2.28 2.33 2yrnA13 PRO 129 HB3 -0.00 0.05 0.08 -0.04 2.02 2.11 2yrnA13 PRO 129 HG2 -0.00 0.01 0.07 -0.04 2.03 2.07 2yrnA13 PRO 129 HG3 -0.00 0.04 0.08 -0.04 2.03 2.11 2yrnA13 PRO 129 HD2 -0.00 0.06 0.19 -0.04 3.68 3.88 2yrnA13 PRO 129 HD3 -0.00 0.20 0.19 -0.04 3.65 4.00