============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 42 0.900 101.236 -20.973 3.052 -99.200 -91.000 PHE 70 1.000 101.653 -60.134 10.776 -99.200 -91.000 PHE 82 1.000 101.680 -54.921 14.401 -99.200 -91.000 PHE 84 1.000 103.062 -56.499 26.917 -99.200 -91.000 PHE 92 1.000 94.431 -64.099 19.668 -99.200 -91.000 PHE 93 1.000 103.769 -58.509 18.579 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gyaS1 LYS 3 HA 0.02 -0.05 0.14 -0.75 4.32 3.68 2gyaS1 LYS 3 HB2 0.00 -0.02 -0.01 -0.04 1.87 1.80 2gyaS1 LYS 3 HB3 0.02 0.04 -0.07 -0.04 1.79 1.74 2gyaS1 LYS 3 HG2 -0.00 0.01 0.03 -0.04 1.46 1.46 2gyaS1 LYS 3 HG3 0.00 -0.01 0.01 -0.04 1.46 1.43 2gyaS1 LYS 3 HD2 0.01 -0.02 0.08 -0.04 1.69 1.72 2gyaS1 LYS 3 HD3 0.01 0.02 0.07 -0.04 1.68 1.74 2gyaS1 LYS 3 HE2 0.00 0.01 0.01 -0.04 2.99 2.98 2gyaS1 LYS 3 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 2gyaS1 ILE 4 H 0.03 0.10 0.08 -0.55 8.25 7.91 2gyaS1 ILE 4 HA 0.08 0.21 0.86 -0.75 4.18 4.57 2gyaS1 ILE 4 HB 0.04 -0.00 -0.05 -0.04 1.89 1.84 2gyaS1 ILE 4 HG12 0.03 -0.04 -0.10 -0.04 1.49 1.33 2gyaS1 ILE 4 HG13 0.02 -0.02 -0.07 -0.04 1.21 1.10 2gyaS1 ILE 4 HG23 0.04 0.01 -0.08 -0.04 0.93 0.86 2gyaS1 ILE 4 HD13 0.02 -0.00 0.08 -0.04 0.88 0.93 2gyaS1 ARG 5 H 0.08 0.28 0.18 -0.55 8.46 8.45 2gyaS1 ARG 5 HA 0.04 0.19 0.90 -0.75 4.34 4.71 2gyaS1 ARG 5 HB2 0.09 0.06 0.05 -0.04 1.90 2.06 2gyaS1 ARG 5 HB3 0.05 -0.12 0.04 -0.04 1.80 1.73 2gyaS1 ARG 5 HG2 0.06 0.07 -0.44 -0.04 1.67 1.32 2gyaS1 ARG 5 HG3 0.06 0.05 -0.09 -0.04 1.67 1.65 2gyaS1 ARG 5 HD2 0.03 -0.07 0.01 -0.04 3.22 3.16 2gyaS1 ARG 5 HD3 0.03 0.13 0.01 -0.04 3.22 3.35 2gyaS1 ARG 6 H 0.03 0.21 0.09 -0.55 8.46 8.24 2gyaS1 ARG 6 HA 0.02 0.03 0.34 -0.75 4.34 3.98 2gyaS1 ARG 6 HB2 0.02 -0.10 -0.03 -0.04 1.90 1.74 2gyaS1 ARG 6 HB3 0.02 0.03 -0.04 -0.04 1.80 1.77 2gyaS1 ARG 6 HG2 0.01 0.22 -0.12 -0.04 1.67 1.74 2gyaS1 ARG 6 HG3 0.01 -0.28 -0.78 -0.04 1.67 0.59 2gyaS1 ARG 6 HD2 0.01 0.36 -0.56 -0.04 3.22 2.99 2gyaS1 ARG 6 HD3 0.01 -0.14 -0.24 -0.04 3.22 2.82 2gyaS1 ASP 7 H 0.04 -0.06 -0.63 -0.55 8.40 7.20 2gyaS1 ASP 7 HA 0.02 0.18 0.56 -0.75 4.63 4.64 2gyaS1 ASP 7 HB2 0.04 -0.05 -0.03 -0.04 2.71 2.62 2gyaS1 ASP 7 HB3 0.06 0.00 -0.09 -0.04 2.70 2.63 2gyaS1 ASP 8 H 0.04 0.43 -0.27 -0.55 8.40 8.06 2gyaS1 ASP 8 HA -0.02 0.22 0.81 -0.75 4.63 4.88 2gyaS1 ASP 8 HB2 0.07 -0.04 0.16 -0.04 2.71 2.87 2gyaS1 ASP 8 HB3 0.04 0.14 0.11 -0.04 2.70 2.95 2gyaS1 GLU 9 H -0.12 0.15 0.23 -0.55 8.60 8.30 2gyaS1 GLU 9 HA -0.03 0.13 0.73 -0.75 4.29 4.36 2gyaS1 GLU 9 HB2 -0.10 -0.25 0.22 -0.04 2.09 1.92 2gyaS1 GLU 9 HB3 -0.04 0.09 0.04 -0.04 1.99 2.03 2gyaS1 GLU 9 HG2 -0.03 -0.01 -0.11 -0.04 2.34 2.15 2gyaS1 GLU 9 HG3 -0.06 0.01 0.04 -0.04 2.34 2.29 2gyaS1 VAL 10 H -0.01 0.55 0.39 -0.55 8.24 8.62 2gyaS1 VAL 10 HA -0.00 0.31 0.90 -0.75 4.13 4.58 2gyaS1 VAL 10 HB 0.00 -0.04 -0.07 -0.04 2.12 1.97 2gyaS1 VAL 10 HG13 0.01 0.01 -0.15 -0.04 0.97 0.80 2gyaS1 VAL 10 HG23 0.01 0.03 -0.21 -0.04 0.95 0.74 2gyaS1 ILE 11 H 0.00 0.08 0.07 -0.55 8.25 7.86 2gyaS1 ILE 11 HA -0.00 0.30 0.99 -0.75 4.18 4.71 2gyaS1 ILE 11 HB 0.00 0.02 0.20 -0.04 1.89 2.07 2gyaS1 ILE 11 HG12 -0.01 0.02 -0.25 -0.04 1.49 1.21 2gyaS1 ILE 11 HG13 -0.00 -0.03 -0.03 -0.04 1.21 1.11 2gyaS1 ILE 11 HG23 -0.00 0.06 -0.06 -0.04 0.93 0.88 2gyaS1 ILE 11 HD13 -0.01 0.08 -0.05 -0.04 0.88 0.86 2gyaS1 VAL 12 H -0.00 0.34 0.09 -0.55 8.24 8.12 2gyaS1 VAL 12 HA 0.00 0.03 0.42 -0.75 4.13 3.83 2gyaS1 VAL 12 HB -0.00 0.17 -0.02 -0.04 2.12 2.24 2gyaS1 VAL 12 HG13 -0.00 -0.05 -0.16 -0.04 0.97 0.71 2gyaS1 VAL 12 HG23 -0.00 0.01 -0.03 -0.04 0.95 0.88 2gyaS1 LEU 13 H -0.00 -0.03 0.28 -0.55 8.37 8.07 2gyaS1 LEU 13 HA -0.00 0.14 0.74 -0.75 4.35 4.47 2gyaS1 LEU 13 HB2 -0.00 0.05 -0.06 -0.04 1.64 1.59 2gyaS1 LEU 13 HB3 -0.01 -0.04 0.05 -0.04 1.64 1.60 2gyaS1 LEU 13 HG -0.00 0.19 -0.58 -0.04 1.64 1.21 2gyaS1 LEU 13 HD13 -0.01 -0.00 -0.14 -0.04 0.93 0.74 2gyaS1 LEU 13 HD23 -0.01 0.02 0.00 -0.04 0.89 0.86 2gyaS1 THR 14 H -0.00 -0.14 0.24 -0.55 8.28 7.82 2gyaS1 THR 14 HA -0.00 0.32 1.13 -0.75 4.39 5.08 2gyaS1 THR 14 HB -0.00 0.02 0.03 -0.04 4.32 4.33 2gyaS1 THR 14 HG23 -0.00 0.03 -0.06 -0.04 1.22 1.14 2gyaS1 GLY 15 H -0.00 -0.02 0.16 -0.55 8.43 8.02 2gyaS1 GLY 15 HA2 -0.00 0.12 0.36 -0.51 4.01 3.98 2gyaS1 GLY 15 HA3 -0.00 -0.01 0.36 -0.51 4.01 3.86 2gyaS1 LYS 16 H -0.00 0.16 0.16 -0.55 8.42 8.18 2gyaS1 LYS 16 HA -0.00 0.17 0.43 -0.75 4.32 4.16 2gyaS1 LYS 16 HB2 -0.00 0.05 0.14 -0.04 1.87 2.01 2gyaS1 LYS 16 HB3 -0.00 0.01 0.15 -0.04 1.79 1.91 2gyaS1 LYS 16 HG2 -0.00 -0.09 0.08 -0.04 1.46 1.41 2gyaS1 LYS 16 HG3 -0.00 0.04 -0.20 -0.04 1.46 1.26 2gyaS1 LYS 16 HD2 -0.00 0.02 -0.00 -0.04 1.69 1.67 2gyaS1 LYS 16 HD3 -0.00 -0.00 0.03 -0.04 1.68 1.66 2gyaS1 LYS 16 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.95 2gyaS1 LYS 16 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.93 2gyaS1 ASP 17 H -0.00 -0.08 -0.73 -0.55 8.40 7.04 2gyaS1 ASP 17 HA -0.00 0.23 0.59 -0.75 4.63 4.70 2gyaS1 ASP 17 HB2 -0.00 -0.08 -0.04 -0.04 2.71 2.55 2gyaS1 ASP 17 HB3 -0.00 0.01 0.08 -0.04 2.70 2.75 2gyaS1 LYS 18 H -0.00 0.35 -0.67 -0.55 8.42 7.55 2gyaS1 LYS 18 HA -0.00 -0.14 0.01 -0.75 4.32 3.44 2gyaS1 LYS 18 HB2 -0.00 0.17 -0.31 -0.04 1.87 1.69 2gyaS1 LYS 18 HB3 -0.00 -0.02 -0.03 -0.04 1.79 1.70 2gyaS1 LYS 18 HG2 -0.00 -0.01 -0.34 -0.04 1.46 1.06 2gyaS1 LYS 18 HG3 -0.00 -0.08 -0.20 -0.04 1.46 1.14 2gyaS1 LYS 18 HD2 -0.00 0.12 -0.07 -0.04 1.69 1.70 2gyaS1 LYS 18 HD3 -0.00 -0.08 -0.06 -0.04 1.68 1.49 2gyaS1 LYS 18 HE2 -0.00 -0.07 -0.04 -0.04 2.99 2.84 2gyaS1 LYS 18 HE3 -0.00 0.09 0.07 -0.04 2.99 3.11 2gyaS1 GLY 19 H -0.00 0.28 0.03 -0.55 8.43 8.19 2gyaS1 GLY 19 HA2 -0.00 0.02 0.31 -0.51 4.01 3.83 2gyaS1 GLY 19 HA3 -0.00 0.17 0.80 -0.51 4.01 4.47 2gyaS1 LYS 20 H -0.00 0.31 -0.28 -0.55 8.42 7.90 2gyaS1 LYS 20 HA -0.00 0.02 0.39 -0.75 4.32 3.97 2gyaS1 LYS 20 HB2 -0.00 0.00 0.05 -0.04 1.87 1.88 2gyaS1 LYS 20 HB3 -0.00 0.02 -0.06 -0.04 1.79 1.70 2gyaS1 LYS 20 HG2 -0.00 0.04 -0.11 -0.04 1.46 1.34 2gyaS1 LYS 20 HG3 -0.00 -0.05 -0.04 -0.04 1.46 1.33 2gyaS1 LYS 20 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.65 2gyaS1 LYS 20 HD3 -0.00 0.01 -0.06 -0.04 1.68 1.59 2gyaS1 LYS 20 HE2 -0.00 0.03 -0.06 -0.04 2.99 2.91 2gyaS1 LYS 20 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.90 2gyaS1 ARG 21 H -0.01 0.14 0.24 -0.55 8.46 8.29 2gyaS1 ARG 21 HA -0.01 0.32 1.05 -0.75 4.34 4.95 2gyaS1 ARG 21 HB2 -0.01 -0.07 0.11 -0.04 1.90 1.89 2gyaS1 ARG 21 HB3 -0.01 -0.01 0.08 -0.04 1.80 1.82 2gyaS1 ARG 21 HG2 -0.01 0.07 -0.05 -0.04 1.67 1.64 2gyaS1 ARG 21 HG3 -0.00 0.09 -0.03 -0.04 1.67 1.68 2gyaS1 ARG 21 HD2 -0.01 -0.02 -0.00 -0.04 3.22 3.15 2gyaS1 ARG 21 HD3 -0.00 0.01 0.01 -0.04 3.22 3.20 2gyaS1 GLY 22 H -0.01 0.43 0.31 -0.55 8.43 8.62 2gyaS1 GLY 22 HA2 -0.01 0.03 0.48 -0.51 4.01 4.00 2gyaS1 GLY 22 HA3 -0.01 0.31 0.40 -0.51 4.01 4.21 2gyaS1 LYS 23 H -0.01 0.20 0.23 -0.55 8.42 8.29 2gyaS1 LYS 23 HA -0.01 0.14 0.78 -0.75 4.32 4.48 2gyaS1 LYS 23 HB2 -0.01 -0.02 0.03 -0.04 1.87 1.83 2gyaS1 LYS 23 HB3 -0.00 -0.06 0.15 -0.04 1.79 1.84 2gyaS1 LYS 23 HG2 0.00 0.39 -0.19 -0.04 1.46 1.62 2gyaS1 LYS 23 HG3 -0.00 0.00 -0.05 -0.04 1.46 1.38 2gyaS1 LYS 23 HD2 -0.00 -0.06 -0.01 -0.04 1.69 1.59 2gyaS1 LYS 23 HD3 -0.00 -0.09 -0.00 -0.04 1.68 1.55 2gyaS1 LYS 23 HE2 0.01 0.16 0.03 -0.04 2.99 3.14 2gyaS1 LYS 23 HE3 0.01 -0.01 0.02 -0.04 2.99 2.96 2gyaS1 VAL 24 H 0.00 0.37 0.18 -0.55 8.24 8.24 2gyaS1 VAL 24 HA 0.01 0.05 0.56 -0.75 4.13 3.99 2gyaS1 VAL 24 HB 0.02 -0.01 0.21 -0.04 2.12 2.30 2gyaS1 VAL 24 HG13 0.01 -0.09 -0.08 -0.04 0.97 0.78 2gyaS1 VAL 24 HG23 0.02 0.09 0.02 -0.04 0.95 1.03 2gyaS1 LYS 25 H 0.01 0.65 0.46 -0.55 8.42 8.98 2gyaS1 LYS 25 HA 0.01 0.23 0.91 -0.75 4.32 4.71 2gyaS1 LYS 25 HB2 0.00 0.01 0.00 -0.04 1.87 1.84 2gyaS1 LYS 25 HB3 0.00 -0.06 0.07 -0.04 1.79 1.77 2gyaS1 LYS 25 HG2 0.00 -0.04 0.00 -0.04 1.46 1.39 2gyaS1 LYS 25 HG3 0.00 -0.02 -0.03 -0.04 1.46 1.38 2gyaS1 LYS 25 HD2 0.00 -0.02 0.07 -0.04 1.69 1.70 2gyaS1 LYS 25 HD3 0.00 0.07 0.17 -0.04 1.68 1.88 2gyaS1 LYS 25 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 2gyaS1 LYS 25 HE3 0.00 0.01 0.03 -0.04 2.99 2.99 2gyaS1 ASN 26 H 0.01 0.09 0.19 -0.55 8.53 8.27 2gyaS1 ASN 26 HA 0.01 0.03 0.34 -0.75 4.76 4.39 2gyaS1 ASN 26 HB2 0.01 0.39 0.30 -0.04 2.88 3.53 2gyaS1 ASN 26 HB3 0.01 -0.10 -0.18 -0.04 2.79 2.47 2gyaS1 ASN 26 HD21 0.01 0.02 -0.15 -0.04 7.03 6.87 2gyaS1 ASN 26 HD22 0.01 -0.07 -0.21 -0.04 7.74 7.42 2gyaS1 VAL 27 H 0.01 0.23 0.15 -0.55 8.24 8.08 2gyaS1 VAL 27 HA 0.01 0.21 1.05 -0.75 4.13 4.64 2gyaS1 VAL 27 HB 0.02 -0.04 -0.09 -0.04 2.12 1.97 2gyaS1 VAL 27 HG13 0.01 0.00 0.05 -0.04 0.97 0.99 2gyaS1 VAL 27 HG23 0.01 0.04 -0.15 -0.04 0.95 0.81 2gyaS1 LEU 28 H 0.01 0.48 0.25 -0.55 8.37 8.56 2gyaS1 LEU 28 HA 0.01 0.22 0.86 -0.75 4.35 4.68 2gyaS1 LEU 28 HB2 0.01 -0.01 0.17 -0.04 1.64 1.76 2gyaS1 LEU 28 HB3 0.01 -0.12 0.13 -0.04 1.64 1.61 2gyaS1 LEU 28 HG 0.01 0.03 -0.04 -0.04 1.64 1.60 2gyaS1 LEU 28 HD13 0.01 0.03 -0.04 -0.04 0.93 0.89 2gyaS1 LEU 28 HD23 0.01 -0.00 -0.27 -0.04 0.89 0.58 2gyaS1 SER 29 H 0.01 0.19 0.18 -0.55 8.46 8.29 2gyaS1 SER 29 HA 0.01 0.15 0.41 -0.75 4.49 4.30 2gyaS1 SER 29 HB2 0.00 -0.01 0.07 -0.04 3.95 3.97 2gyaS1 SER 29 HB3 0.00 0.06 0.09 -0.04 3.93 4.04 2gyaS1 SER 30 H 0.00 -0.04 -0.32 -0.55 8.46 7.57 2gyaS1 SER 30 HA 0.00 0.15 0.45 -0.75 4.49 4.33 2gyaS1 SER 30 HB2 0.00 0.07 0.03 -0.04 3.95 4.01 2gyaS1 SER 30 HB3 0.00 0.01 0.05 -0.04 3.93 3.96 2gyaS1 GLY 31 H 0.01 0.25 -0.32 -0.55 8.43 7.82 2gyaS1 GLY 31 HA2 0.01 0.07 0.23 -0.51 4.01 3.80 2gyaS1 GLY 31 HA3 0.01 0.20 0.81 -0.51 4.01 4.51 2gyaS1 LYS 32 H 0.01 -0.07 -0.01 -0.55 8.42 7.80 2gyaS1 LYS 32 HA 0.01 0.36 0.84 -0.75 4.32 4.78 2gyaS1 LYS 32 HB2 0.00 -0.08 0.02 -0.04 1.87 1.78 2gyaS1 LYS 32 HB3 0.00 -0.05 -0.03 -0.04 1.79 1.67 2gyaS1 LYS 32 HG2 0.00 0.08 -0.23 -0.04 1.46 1.27 2gyaS1 LYS 32 HG3 0.00 -0.05 -0.26 -0.04 1.46 1.11 2gyaS1 LYS 32 HD2 0.00 0.03 -0.11 -0.04 1.69 1.57 2gyaS1 LYS 32 HD3 0.00 0.05 -0.11 -0.04 1.68 1.58 2gyaS1 LYS 32 HE2 0.00 -0.07 -0.07 -0.04 2.99 2.82 2gyaS1 LYS 32 HE3 0.00 -0.05 -0.07 -0.04 2.99 2.83 2gyaS1 VAL 33 H 0.01 0.52 0.31 -0.55 8.24 8.52 2gyaS1 VAL 33 HA 0.01 0.27 1.08 -0.75 4.13 4.74 2gyaS1 VAL 33 HB 0.01 0.01 -0.08 -0.04 2.12 2.03 2gyaS1 VAL 33 HG13 0.01 0.02 -0.23 -0.04 0.97 0.74 2gyaS1 VAL 33 HG23 0.01 0.04 -0.14 -0.04 0.95 0.81 2gyaS1 ILE 34 H 0.01 0.40 0.25 -0.55 8.25 8.35 2gyaS1 ILE 34 HA 0.00 0.10 0.93 -0.75 4.18 4.46 2gyaS1 ILE 34 HB 0.00 -0.02 -0.00 -0.04 1.89 1.83 2gyaS1 ILE 34 HG12 0.00 -0.05 0.08 -0.04 1.49 1.48 2gyaS1 ILE 34 HG13 0.00 -0.00 0.02 -0.04 1.21 1.19 2gyaS1 ILE 34 HG23 0.00 0.03 0.14 -0.04 0.93 1.07 2gyaS1 ILE 34 HD13 0.00 0.03 -0.50 -0.04 0.88 0.37 2gyaS1 VAL 35 H 0.00 0.19 0.08 -0.55 8.24 7.96 2gyaS1 VAL 35 HA 0.00 0.15 0.63 -0.75 4.13 4.17 2gyaS1 VAL 35 HB -0.00 -0.04 -0.06 -0.04 2.12 1.98 2gyaS1 VAL 35 HG13 -0.00 0.08 -0.44 -0.04 0.97 0.56 2gyaS1 VAL 35 HG23 0.00 0.00 -0.23 -0.04 0.95 0.68 2gyaS1 GLU 36 H -0.00 1.02 0.16 -0.55 8.60 9.23 2gyaS1 GLU 36 HA -0.00 -0.03 0.40 -0.75 4.29 3.90 2gyaS1 GLU 36 HB2 -0.00 0.12 0.14 -0.04 2.09 2.31 2gyaS1 GLU 36 HB3 -0.00 -0.25 0.31 -0.04 1.99 2.00 2gyaS1 GLU 36 HG2 -0.00 0.02 -0.17 -0.04 2.34 2.14 2gyaS1 GLU 36 HG3 -0.00 -0.01 0.01 -0.04 2.34 2.30 2gyaS1 GLY 37 H -0.00 0.15 0.08 -0.55 8.43 8.11 2gyaS1 GLY 37 HA2 -0.01 0.00 0.33 -0.51 4.01 3.83 2gyaS1 GLY 37 HA3 -0.00 0.26 0.81 -0.51 4.01 4.57 2gyaS1 ILE 38 H -0.00 0.42 -0.19 -0.55 8.25 7.92 2gyaS1 ILE 38 HA -0.00 0.12 0.56 -0.75 4.18 4.10 2gyaS1 ILE 38 HB -0.00 -0.07 0.21 -0.04 1.89 1.98 2gyaS1 ILE 38 HG12 -0.00 0.04 -0.18 -0.04 1.49 1.31 2gyaS1 ILE 38 HG13 -0.00 -0.08 -0.07 -0.04 1.21 1.02 2gyaS1 ILE 38 HG23 -0.00 -0.00 -0.08 -0.04 0.93 0.80 2gyaS1 ILE 38 HD13 -0.00 0.02 -0.14 -0.04 0.88 0.71 2gyaS1 ASN 39 H -0.01 0.32 0.19 -0.55 8.53 8.49 2gyaS1 ASN 39 HA -0.01 0.04 0.81 -0.75 4.76 4.84 2gyaS1 ASN 39 HB2 -0.01 0.06 -0.18 -0.04 2.88 2.70 2gyaS1 ASN 39 HB3 -0.01 -0.05 -0.34 -0.04 2.79 2.35 2gyaS1 ASN 39 HD21 -0.01 -0.14 -0.17 -0.04 7.03 6.67 2gyaS1 ASN 39 HD22 -0.01 0.11 -0.18 -0.04 7.74 7.62 2gyaS1 LEU 40 H -0.01 0.37 -0.04 -0.55 8.37 8.14 2gyaS1 LEU 40 HA -0.01 0.16 0.84 -0.75 4.35 4.59 2gyaS1 LEU 40 HB2 -0.01 0.15 -0.06 -0.04 1.64 1.69 2gyaS1 LEU 40 HB3 -0.01 0.05 -0.02 -0.04 1.64 1.62 2gyaS1 LEU 40 HG -0.01 -0.11 -0.02 -0.04 1.64 1.46 2gyaS1 LEU 40 HD13 -0.01 0.00 0.02 -0.04 0.93 0.91 2gyaS1 LEU 40 HD23 -0.01 0.09 -0.15 -0.04 0.89 0.79 2gyaS1 VAL 41 H -0.02 0.19 0.09 -0.55 8.24 7.96 2gyaS1 VAL 41 HA -0.04 0.10 0.76 -0.75 4.13 4.19 2gyaS1 VAL 41 HB -0.02 0.00 0.16 -0.04 2.12 2.22 2gyaS1 VAL 41 HG13 -0.03 0.06 -0.10 -0.04 0.97 0.85 2gyaS1 VAL 41 HG23 -0.02 0.00 -0.10 -0.04 0.95 0.79 2gyaS1 LYS 42 H -0.09 0.23 0.12 -0.55 8.42 8.12 2gyaS1 LYS 42 HA -0.03 0.16 0.39 -0.75 4.32 4.08 2gyaS1 LYS 42 HB2 -0.31 -0.19 0.05 -0.04 1.87 1.39 2gyaS1 LYS 42 HB3 -0.10 -0.14 0.16 -0.04 1.79 1.66 2gyaS1 LYS 42 HG2 -0.04 0.04 -0.03 -0.04 1.46 1.40 2gyaS1 LYS 42 HG3 -0.08 0.24 0.14 -0.04 1.46 1.71 2gyaS1 LYS 42 HD2 -0.03 0.03 -0.03 -0.04 1.69 1.61 2gyaS1 LYS 42 HD3 -0.16 -0.03 0.00 -0.04 1.68 1.45 2gyaS1 LYS 42 HE2 0.10 -0.11 0.01 -0.04 2.99 2.94 2gyaS1 LYS 42 HE3 0.05 0.05 -0.02 -0.04 2.99 3.02 2gyaS1 LYS 43 H 0.04 0.14 0.13 -0.55 8.42 8.17 2gyaS1 LYS 43 HA 0.03 0.15 0.45 -0.75 4.32 4.20 2gyaS1 LYS 43 HB2 0.22 -0.07 0.15 -0.04 1.87 2.12 2gyaS1 LYS 43 HB3 0.09 0.05 0.02 -0.04 1.79 1.90 2gyaS1 LYS 43 HG2 0.06 -0.02 0.10 -0.04 1.46 1.56 2gyaS1 LYS 43 HG3 0.06 0.03 0.05 -0.04 1.46 1.56 2gyaS1 LYS 43 HD2 0.03 0.01 0.04 -0.04 1.69 1.72 2gyaS1 LYS 43 HD3 0.03 0.04 -0.00 -0.04 1.68 1.70 2gyaS1 LYS 43 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 2gyaS1 LYS 43 HE3 0.02 0.00 0.03 -0.04 2.99 3.00 2gyaS1 HIS 44 H 0.27 0.06 -0.10 -0.55 8.41 8.09 2gyaS1 HIS 44 HA 0.00 0.21 0.60 -0.75 4.63 4.69 2gyaS1 HIS 44 HB2 0.00 0.06 0.14 -0.04 3.26 3.42 2gyaS1 HIS 44 HB3 0.00 0.01 0.04 -0.04 3.20 3.20 2gyaS1 HIS 44 HD2 0.00 0.05 -0.05 -0.04 6.97 6.92 2gyaS1 HIS 44 HE1 0.00 0.02 -0.00 -0.04 7.75 7.72 2gyaS1 GLN 45 H -0.06 0.39 -0.98 -0.55 8.47 7.27 2gyaS1 GLN 45 HA -0.07 0.05 0.16 -0.75 4.36 3.75 2gyaS1 GLN 45 HB2 -0.01 0.12 -0.06 -0.04 2.15 2.15 2gyaS1 GLN 45 HB3 -0.03 -0.02 0.10 -0.04 2.02 2.03 2gyaS1 GLN 45 HG2 -0.01 0.03 -0.02 -0.04 2.40 2.36 2gyaS1 GLN 45 HG3 0.00 0.02 -0.16 -0.04 2.39 2.21 2gyaS1 GLN 45 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.89 2gyaS1 GLN 45 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.64 2gyaS1 LYS 46 H -0.22 -0.04 -0.13 -0.55 8.42 7.47 2gyaS1 LYS 46 HA -0.10 0.32 0.94 -0.75 4.32 4.74 2gyaS1 LYS 46 HB2 -0.42 -0.16 0.00 -0.04 1.87 1.26 2gyaS1 LYS 46 HB3 -0.12 0.03 -0.10 -0.04 1.79 1.55 2gyaS1 LYS 46 HG2 -0.06 0.10 -0.05 -0.04 1.46 1.42 2gyaS1 LYS 46 HG3 -0.28 0.07 -0.31 -0.04 1.46 0.90 2gyaS1 LYS 46 HD2 0.14 -0.08 -0.07 -0.04 1.69 1.65 2gyaS1 LYS 46 HD3 0.02 0.01 -0.07 -0.04 1.68 1.60 2gyaS1 LYS 46 HE2 0.08 0.04 -0.03 -0.04 2.99 3.04 2gyaS1 LYS 46 HE3 0.32 0.01 -0.05 -0.04 2.99 3.23 2gyaS1 PRO 47 HA -0.03 0.18 0.39 -0.51 4.44 4.47 2gyaS1 PRO 47 HB2 -0.02 -0.01 0.20 -0.04 2.28 2.41 2gyaS1 PRO 47 HB3 -0.02 0.03 0.07 -0.04 2.02 2.06 2gyaS1 PRO 47 HG2 -0.02 0.03 0.06 -0.04 2.03 2.06 2gyaS1 PRO 47 HG3 -0.03 0.04 -0.01 -0.04 2.03 1.99 2gyaS1 PRO 47 HD2 -0.03 0.09 0.15 -0.04 3.68 3.85 2gyaS1 PRO 47 HD3 -0.05 0.32 0.08 -0.04 3.65 3.96 2gyaS1 VAL 48 H -0.04 0.58 0.56 -0.55 8.24 8.79 2gyaS1 VAL 48 HA -0.02 0.18 0.96 -0.75 4.13 4.50 2gyaS1 VAL 48 HB -0.03 -0.02 0.05 -0.04 2.12 2.08 2gyaS1 VAL 48 HG13 -0.00 0.02 -0.08 -0.04 0.97 0.87 2gyaS1 VAL 48 HG23 -0.03 -0.02 -0.27 -0.04 0.95 0.59 2gyaS1 PRO 49 HA -0.01 -0.01 0.58 -0.51 4.44 4.49 2gyaS1 PRO 49 HB2 -0.00 -0.22 0.07 -0.04 2.28 2.08 2gyaS1 PRO 49 HB3 -0.00 0.22 0.17 -0.04 2.02 2.36 2gyaS1 PRO 49 HG2 -0.00 -0.21 0.21 -0.04 2.03 1.99 2gyaS1 PRO 49 HG3 -0.00 0.07 0.11 -0.04 2.03 2.17 2gyaS1 PRO 49 HD2 -0.01 0.11 0.26 -0.04 3.68 4.01 2gyaS1 PRO 49 HD3 -0.01 0.21 0.16 -0.04 3.65 3.97 2gyaS1 ALA 50 H -0.01 0.32 0.11 -0.55 8.40 8.28 2gyaS1 ALA 50 HA -0.00 0.35 0.07 -0.75 4.34 4.01 2gyaS1 ALA 50 HB3 -0.00 0.02 -0.14 -0.04 1.41 1.25 2gyaS1 LEU 51 H 0.00 0.12 0.00 -0.55 8.37 7.95 2gyaS1 LEU 51 HA -0.00 0.18 0.74 -0.75 4.35 4.52 2gyaS1 LEU 51 HB2 0.00 0.01 0.11 -0.04 1.64 1.71 2gyaS1 LEU 51 HB3 0.00 -0.11 0.21 -0.04 1.64 1.70 2gyaS1 LEU 51 HG 0.00 0.14 -0.03 -0.04 1.64 1.71 2gyaS1 LEU 51 HD13 0.00 -0.04 -0.09 -0.04 0.93 0.76 2gyaS1 LEU 51 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 2gyaS1 ASN 52 H 0.00 0.16 0.08 -0.55 8.53 8.23 2gyaS1 ASN 52 HA 0.00 0.10 0.67 -0.75 4.76 4.77 2gyaS1 ASN 52 HB2 -0.00 -0.00 -0.04 -0.04 2.88 2.79 2gyaS1 ASN 52 HB3 -0.00 0.13 -0.14 -0.04 2.79 2.73 2gyaS1 ASN 52 HD21 -0.00 -0.02 0.03 -0.04 7.03 7.00 2gyaS1 ASN 52 HD22 -0.00 0.01 -0.02 -0.04 7.74 7.69 2gyaS1 GLN 53 H 0.00 0.26 0.05 -0.55 8.47 8.23 2gyaS1 GLN 53 HA 0.00 0.04 0.36 -0.75 4.36 4.01 2gyaS1 GLN 53 HB2 0.00 0.15 0.35 -0.04 2.15 2.61 2gyaS1 GLN 53 HB3 0.00 -0.10 -0.26 -0.04 2.02 1.62 2gyaS1 GLN 53 HG2 0.00 0.23 -0.25 -0.04 2.40 2.34 2gyaS1 GLN 53 HG3 0.00 -0.04 0.10 -0.04 2.39 2.41 2gyaS1 GLN 53 HE21 0.00 -0.04 0.01 -0.04 6.97 6.90 2gyaS1 GLN 53 HE22 0.00 -0.01 0.03 -0.04 7.69 7.68 2gyaS1 PRO 54 HA 0.01 0.02 0.51 -0.51 4.44 4.47 2gyaS1 PRO 54 HB2 0.01 0.03 0.01 -0.04 2.28 2.29 2gyaS1 PRO 54 HB3 0.01 0.02 0.12 -0.04 2.02 2.12 2gyaS1 PRO 54 HG2 0.00 0.03 0.13 -0.04 2.03 2.15 2gyaS1 PRO 54 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 2gyaS1 PRO 54 HD2 0.00 0.10 0.22 -0.04 3.68 3.97 2gyaS1 PRO 54 HD3 0.00 0.11 0.16 -0.04 3.65 3.89 2gyaS1 GLY 55 H 0.01 0.24 0.27 -0.55 8.43 8.40 2gyaS1 GLY 55 HA2 0.01 0.06 0.49 -0.51 4.01 4.05 2gyaS1 GLY 55 HA3 0.01 0.08 0.27 -0.51 4.01 3.86 2gyaS1 GLY 56 H 0.01 0.13 0.04 -0.55 8.43 8.06 2gyaS1 GLY 56 HA2 0.01 0.18 0.83 -0.51 4.01 4.52 2gyaS1 GLY 56 HA3 0.01 -0.06 0.39 -0.51 4.01 3.84 2gyaS1 ILE 57 H 0.01 0.06 0.14 -0.55 8.25 7.90 2gyaS1 ILE 57 HA 0.01 0.03 0.39 -0.75 4.18 3.86 2gyaS1 ILE 57 HB 0.01 -0.00 0.14 -0.04 1.89 1.99 2gyaS1 ILE 57 HG12 0.01 0.04 -0.16 -0.04 1.49 1.34 2gyaS1 ILE 57 HG13 0.01 0.00 0.08 -0.04 1.21 1.26 2gyaS1 ILE 57 HG23 0.00 -0.01 -0.01 -0.04 0.93 0.88 2gyaS1 ILE 57 HD13 0.00 -0.00 -0.01 -0.04 0.88 0.83 2gyaS1 VAL 58 H 0.01 0.15 0.19 -0.55 8.24 8.05 2gyaS1 VAL 58 HA 0.01 0.11 0.69 -0.75 4.13 4.18 2gyaS1 VAL 58 HB 0.01 0.16 -0.27 -0.04 2.12 1.97 2gyaS1 VAL 58 HG13 0.01 0.02 -0.35 -0.04 0.97 0.61 2gyaS1 VAL 58 HG23 0.01 -0.00 -0.04 -0.04 0.95 0.87 2gyaS1 GLU 59 H 0.01 0.16 0.11 -0.55 8.60 8.33 2gyaS1 GLU 59 HA 0.01 -0.00 0.61 -0.75 4.29 4.15 2gyaS1 GLU 59 HB2 0.00 -0.01 0.19 -0.04 2.09 2.23 2gyaS1 GLU 59 HB3 0.00 0.10 0.03 -0.04 1.99 2.08 2gyaS1 GLU 59 HG2 0.00 -0.04 -0.01 -0.04 2.34 2.25 2gyaS1 GLU 59 HG3 0.00 -0.00 0.02 -0.04 2.34 2.32 2gyaS1 LYS 60 H 0.01 0.03 0.17 -0.55 8.42 8.07 2gyaS1 LYS 60 HA 0.00 0.21 0.39 -0.75 4.32 4.17 2gyaS1 LYS 60 HB2 0.00 -0.07 0.07 -0.04 1.87 1.83 2gyaS1 LYS 60 HB3 0.00 -0.06 0.21 -0.04 1.79 1.90 2gyaS1 LYS 60 HG2 0.01 0.05 0.03 -0.04 1.46 1.51 2gyaS1 LYS 60 HG3 0.01 0.00 0.13 -0.04 1.46 1.57 2gyaS1 LYS 60 HD2 0.01 -0.00 0.04 -0.04 1.69 1.69 2gyaS1 LYS 60 HD3 0.01 -0.03 0.04 -0.04 1.68 1.65 2gyaS1 LYS 60 HE2 0.00 -0.03 0.07 -0.04 2.99 2.99 2gyaS1 LYS 60 HE3 0.00 0.02 0.03 -0.04 2.99 3.01 2gyaS1 GLU 61 H 0.00 0.16 0.04 -0.55 8.60 8.25 2gyaS1 GLU 61 HA 0.00 -0.05 0.32 -0.75 4.29 3.81 2gyaS1 GLU 61 HB2 0.00 -0.02 -0.19 -0.04 2.09 1.84 2gyaS1 GLU 61 HB3 0.00 0.38 -0.04 -0.04 1.99 2.29 2gyaS1 GLU 61 HG2 0.00 -0.53 -0.25 -0.04 2.34 1.53 2gyaS1 GLU 61 HG3 0.00 -0.05 -0.05 -0.04 2.34 2.20 2gyaS1 ALA 62 H 0.00 0.12 0.06 -0.55 8.40 8.04 2gyaS1 ALA 62 HA -0.00 0.14 0.24 -0.75 4.34 3.96 2gyaS1 ALA 62 HB3 -0.00 0.01 -0.01 -0.04 1.41 1.36 2gyaS1 ALA 63 H 0.00 -0.09 -0.42 -0.55 8.40 7.35 2gyaS1 ALA 63 HA 0.00 -0.10 0.21 -0.75 4.34 3.70 2gyaS1 ALA 63 HB3 0.00 0.08 -0.10 -0.04 1.41 1.35 2gyaS1 ILE 64 H 0.00 0.27 0.18 -0.55 8.25 8.16 2gyaS1 ILE 64 HA 0.00 0.22 0.92 -0.75 4.18 4.57 2gyaS1 ILE 64 HB 0.00 0.05 0.05 -0.04 1.89 1.95 2gyaS1 ILE 64 HG12 0.00 0.07 -0.18 -0.04 1.49 1.35 2gyaS1 ILE 64 HG13 0.00 -0.10 -0.25 -0.04 1.21 0.83 2gyaS1 ILE 64 HG23 0.00 0.02 -0.14 -0.04 0.93 0.77 2gyaS1 ILE 64 HD13 0.00 -0.01 -0.07 -0.04 0.88 0.75 2gyaS1 GLN 65 H 0.00 0.16 0.14 -0.55 8.47 8.22 2gyaS1 GLN 65 HA 0.00 0.23 0.76 -0.75 4.36 4.61 2gyaS1 GLN 65 HB2 0.00 -0.03 0.13 -0.04 2.15 2.21 2gyaS1 GLN 65 HB3 0.00 -0.02 0.07 -0.04 2.02 2.03 2gyaS1 GLN 65 HG2 0.00 0.07 -0.05 -0.04 2.40 2.38 2gyaS1 GLN 65 HG3 0.00 -0.01 -0.08 -0.04 2.39 2.27 2gyaS1 GLN 65 HE21 0.00 0.02 0.00 -0.04 6.97 6.96 2gyaS1 GLN 65 HE22 0.00 0.05 0.00 -0.04 7.69 7.71 2gyaS1 VAL 66 H 0.01 0.34 0.21 -0.55 8.24 8.25 2gyaS1 VAL 66 HA 0.01 0.05 0.34 -0.75 4.13 3.77 2gyaS1 VAL 66 HB 0.01 0.02 0.06 -0.04 2.12 2.17 2gyaS1 VAL 66 HG13 0.02 0.01 -0.01 -0.04 0.97 0.95 2gyaS1 VAL 66 HG23 0.01 0.04 0.06 -0.04 0.95 1.03 2gyaS1 SER 67 H 0.00 -0.01 -0.42 -0.55 8.46 7.49 2gyaS1 SER 67 HA 0.00 0.17 0.45 -0.75 4.49 4.36 2gyaS1 SER 67 HB2 -0.00 0.06 0.06 -0.04 3.95 4.03 2gyaS1 SER 67 HB3 0.00 -0.00 0.05 -0.04 3.93 3.94 2gyaS1 ASN 68 H 0.00 0.33 -0.32 -0.55 8.53 8.00 2gyaS1 ASN 68 HA -0.00 0.32 0.92 -0.75 4.76 5.24 2gyaS1 ASN 68 HB2 -0.00 -0.16 0.24 -0.04 2.88 2.91 2gyaS1 ASN 68 HB3 -0.00 0.04 -0.03 -0.04 2.79 2.75 2gyaS1 ASN 68 HD21 0.00 -0.02 0.07 -0.04 7.03 7.04 2gyaS1 ASN 68 HD22 -0.00 -0.27 0.15 -0.04 7.74 7.57 2gyaS1 VAL 69 H 0.00 0.25 -0.26 -0.55 8.24 7.68 2gyaS1 VAL 69 HA 0.00 0.09 0.68 -0.75 4.13 4.15 2gyaS1 VAL 69 HB 0.01 -0.12 -0.02 -0.04 2.12 1.96 2gyaS1 VAL 69 HG13 0.01 0.06 -0.21 -0.04 0.97 0.78 2gyaS1 VAL 69 HG23 0.02 0.04 -0.08 -0.04 0.95 0.89 2gyaS1 ALA 70 H 0.01 -0.10 -0.03 -0.55 8.40 7.73 2gyaS1 ALA 70 HA 0.01 0.14 0.66 -0.75 4.34 4.40 2gyaS1 ALA 70 HB3 -0.00 0.05 0.01 -0.04 1.41 1.43 2gyaS1 ILE 71 H 0.05 0.11 -0.09 -0.55 8.25 7.77 2gyaS1 ILE 71 HA 0.06 0.20 0.61 -0.75 4.18 4.30 2gyaS1 ILE 71 HB 0.17 0.15 0.13 -0.04 1.89 2.30 2gyaS1 ILE 71 HG12 0.06 0.02 -0.09 -0.04 1.49 1.45 2gyaS1 ILE 71 HG13 0.06 -0.10 -0.04 -0.04 1.21 1.09 2gyaS1 ILE 71 HG23 0.30 -0.04 0.12 -0.04 0.93 1.28 2gyaS1 ILE 71 HD13 0.10 -0.00 -0.01 -0.04 0.88 0.92 2gyaS1 PHE 72 H 0.49 0.08 0.10 -0.55 8.34 8.45 2gyaS1 PHE 72 HA 0.16 0.11 0.41 -0.75 4.62 4.55 2gyaS1 PHE 72 HB2 0.72 0.01 0.06 -0.04 3.15 3.91 2gyaS1 PHE 72 HB3 0.14 -0.01 0.04 -0.04 3.06 3.20 2gyaS1 PHE 72 HD2 0.04 0.00 -0.09 -0.04 7.28 7.19 2gyaS1 PHE 72 HE2 -0.03 0.06 -0.13 -0.04 7.38 7.24 2gyaS1 PHE 72 HZ -0.05 0.16 -0.06 -0.04 7.32 7.34 2gyaS1 ASN 73 H -0.67 0.16 -0.06 -0.55 8.53 7.41 2gyaS1 ASN 73 HA -0.30 0.07 0.43 -0.75 4.76 4.20 2gyaS1 ASN 73 HB2 -0.11 0.07 -0.27 -0.04 2.88 2.53 2gyaS1 ASN 73 HB3 -0.13 -0.05 0.03 -0.04 2.79 2.60 2gyaS1 ASN 73 HD21 -0.01 -0.13 -0.04 -0.04 7.03 6.81 2gyaS1 ASN 73 HD22 -0.02 1.11 0.08 -0.04 7.74 8.87 2gyaS1 ALA 74 H -0.84 0.16 0.00 -0.55 8.40 7.18 2gyaS1 ALA 74 HA -0.33 0.02 0.43 -0.75 4.34 3.70 2gyaS1 ALA 74 HB3 -0.14 0.02 0.15 -0.04 1.41 1.40 2gyaS1 ALA 75 H -0.12 0.30 0.37 -0.55 8.40 8.39 2gyaS1 ALA 75 HA -0.05 -0.02 0.36 -0.75 4.34 3.87 2gyaS1 ALA 75 HB3 -0.07 0.07 -0.03 -0.04 1.41 1.34 2gyaS1 THR 76 H -0.03 0.12 0.10 -0.55 8.28 7.93 2gyaS1 THR 76 HA -0.02 0.11 0.54 -0.75 4.39 4.27 2gyaS1 THR 76 HB -0.01 0.03 0.14 -0.04 4.32 4.43 2gyaS1 THR 76 HG23 -0.01 -0.01 0.07 -0.04 1.22 1.23 2gyaS1 GLY 77 H -0.03 0.47 0.34 -0.55 8.43 8.66 2gyaS1 GLY 77 HA2 -0.02 0.16 0.90 -0.51 4.01 4.54 2gyaS1 GLY 77 HA3 -0.03 0.01 0.29 -0.51 4.01 3.77 2gyaS1 LYS 78 H -0.01 0.10 0.17 -0.55 8.42 8.13 2gyaS1 LYS 78 HA -0.01 0.17 0.74 -0.75 4.32 4.47 2gyaS1 LYS 78 HB2 -0.01 -0.03 0.07 -0.04 1.87 1.86 2gyaS1 LYS 78 HB3 -0.01 0.01 0.06 -0.04 1.79 1.81 2gyaS1 LYS 78 HG2 -0.00 0.01 0.01 -0.04 1.46 1.44 2gyaS1 LYS 78 HG3 -0.00 -0.00 0.10 -0.04 1.46 1.51 2gyaS1 LYS 78 HD2 -0.00 0.02 -0.01 -0.04 1.69 1.65 2gyaS1 LYS 78 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.62 2gyaS1 LYS 78 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 2gyaS1 LYS 78 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.93 2gyaS1 ALA 79 H -0.01 -0.07 -0.04 -0.55 8.40 7.73 2gyaS1 ALA 79 HA -0.00 0.04 0.39 -0.75 4.34 4.02 2gyaS1 ALA 79 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41 2gyaS1 ASP 80 H 0.01 0.11 0.04 -0.55 8.40 8.00 2gyaS1 ASP 80 HA 0.02 0.23 0.89 -0.75 4.63 5.02 2gyaS1 ASP 80 HB2 0.01 0.02 0.17 -0.04 2.71 2.88 2gyaS1 ASP 80 HB3 0.02 -0.12 0.20 -0.04 2.70 2.76 2gyaS1 ARG 81 H 0.02 0.06 0.13 -0.55 8.46 8.11 2gyaS1 ARG 81 HA 0.07 0.12 0.51 -0.75 4.34 4.28 2gyaS1 ARG 81 HB2 0.03 -0.01 0.10 -0.04 1.90 1.98 2gyaS1 ARG 81 HB3 0.01 -0.03 0.05 -0.04 1.80 1.80 2gyaS1 ARG 81 HG2 0.00 0.01 -0.19 -0.04 1.67 1.45 2gyaS1 ARG 81 HG3 0.05 0.03 0.07 -0.04 1.67 1.78 2gyaS1 ARG 81 HD2 0.04 0.01 -0.04 -0.04 3.22 3.19 2gyaS1 ARG 81 HD3 0.04 -0.01 -0.00 -0.04 3.22 3.21 2gyaS1 VAL 82 H 0.01 0.25 0.19 -0.55 8.24 8.13 2gyaS1 VAL 82 HA -0.12 0.11 0.72 -0.75 4.13 4.10 2gyaS1 VAL 82 HB -0.09 -0.07 -0.08 -0.04 2.12 1.85 2gyaS1 VAL 82 HG13 -0.36 0.08 0.06 -0.04 0.97 0.70 2gyaS1 VAL 82 HG23 0.04 0.05 -0.46 -0.04 0.95 0.54 2gyaS1 GLY 83 H -0.25 0.09 0.22 -0.55 8.43 7.95 2gyaS1 GLY 83 HA2 -0.18 0.13 0.71 -0.51 4.01 4.17 2gyaS1 GLY 83 HA3 -0.15 0.01 0.39 -0.51 4.01 3.75 2gyaS1 PHE 84 H 0.05 0.22 0.16 -0.55 8.34 8.22 2gyaS1 PHE 84 HA 0.07 0.15 0.62 -0.75 4.62 4.71 2gyaS1 PHE 84 HB2 0.19 0.00 0.05 -0.04 3.15 3.35 2gyaS1 PHE 84 HB3 0.12 0.06 0.13 -0.04 3.06 3.33 2gyaS1 PHE 84 HD2 0.30 -0.03 0.01 -0.04 7.28 7.52 2gyaS1 PHE 84 HE2 0.00 -0.04 0.00 -0.04 7.38 7.30 2gyaS1 PHE 84 HZ 0.19 -0.10 -0.01 -0.04 7.32 7.36 2gyaS1 ARG 85 HA 0.07 -0.04 0.30 -0.75 4.34 3.92 2gyaS1 ARG 85 HB2 0.04 0.05 0.07 -0.04 1.90 2.02 2gyaS1 ARG 85 HB3 0.03 0.02 -0.02 -0.04 1.80 1.79 2gyaS1 ARG 85 HG2 0.04 -0.23 -0.06 -0.04 1.67 1.38 2gyaS1 ARG 85 HG3 0.05 0.00 0.10 -0.04 1.67 1.78 2gyaS1 ARG 85 HD2 0.03 0.08 -0.01 -0.04 3.22 3.28 2gyaS1 ARG 85 HD3 0.02 0.02 -0.05 -0.04 3.22 3.17 2gyaS1 PHE 86 H 0.13 -0.12 0.18 -0.55 8.34 7.98 2gyaS1 PHE 86 HA -0.07 0.16 0.70 -0.75 4.62 4.66 2gyaS1 PHE 86 HB2 -0.10 0.17 -0.19 -0.04 3.15 3.00 2gyaS1 PHE 86 HB3 -0.05 -0.03 0.01 -0.04 3.06 2.96 2gyaS1 PHE 86 HD2 -0.11 0.04 -0.23 -0.04 7.28 6.94 2gyaS1 PHE 86 HE2 -0.06 0.03 -0.04 -0.04 7.38 7.27 2gyaS1 PHE 86 HZ -0.04 0.02 -0.02 -0.04 7.32 7.24 2gyaS1 GLU 87 H 0.16 0.05 0.18 -0.55 8.60 8.45 2gyaS1 GLU 87 HA 0.17 0.13 0.33 -0.75 4.29 4.16 2gyaS1 GLU 87 HB2 0.06 -0.02 0.09 -0.04 2.09 2.17 2gyaS1 GLU 87 HB3 0.05 0.07 0.12 -0.04 1.99 2.19 2gyaS1 GLU 87 HG2 0.11 -0.06 0.11 -0.04 2.34 2.45 2gyaS1 GLU 87 HG3 0.05 0.05 0.06 -0.04 2.34 2.46 2gyaS1 ASP 88 H -0.03 -0.05 -0.84 -0.55 8.40 6.93 2gyaS1 ASP 88 HA -0.02 0.16 0.50 -0.75 4.63 4.52 2gyaS1 ASP 88 HB2 -0.01 0.07 -0.01 -0.04 2.71 2.72 2gyaS1 ASP 88 HB3 -0.05 -0.08 -0.02 -0.04 2.70 2.51 2gyaS1 GLY 89 H -0.23 0.33 -0.03 -0.55 8.43 7.95 2gyaS1 GLY 89 HA2 -0.28 0.11 0.38 -0.51 4.01 3.71 2gyaS1 GLY 89 HA3 -0.12 0.25 0.66 -0.51 4.01 4.29 2gyaS1 LYS 90 H -0.06 0.47 -0.27 -0.55 8.42 8.00 2gyaS1 LYS 90 HA -0.13 0.11 0.44 -0.75 4.32 3.99 2gyaS1 LYS 90 HB2 0.04 -0.01 0.01 -0.04 1.87 1.88 2gyaS1 LYS 90 HB3 0.02 0.03 0.03 -0.04 1.79 1.84 2gyaS1 LYS 90 HG2 -0.03 0.08 0.10 -0.04 1.46 1.57 2gyaS1 LYS 90 HG3 0.01 0.04 0.04 -0.04 1.46 1.50 2gyaS1 LYS 90 HD2 -0.03 0.04 0.02 -0.04 1.69 1.68 2gyaS1 LYS 90 HD3 -0.06 -0.00 0.04 -0.04 1.68 1.61 2gyaS1 LYS 90 HE2 -0.08 0.03 -0.01 -0.04 2.99 2.89 2gyaS1 LYS 90 HE3 -0.11 -0.06 -0.07 -0.04 2.99 2.72 2gyaS1 LYS 91 H -0.01 0.06 -0.34 -0.55 8.42 7.57 2gyaS1 LYS 91 HA 0.31 0.10 0.42 -0.75 4.32 4.39 2gyaS1 LYS 91 HB2 0.04 0.01 0.01 -0.04 1.87 1.89 2gyaS1 LYS 91 HB3 -0.03 -0.06 -0.10 -0.04 1.79 1.56 2gyaS1 LYS 91 HG2 0.03 0.06 -0.08 -0.04 1.46 1.43 2gyaS1 LYS 91 HG3 0.04 -0.00 0.04 -0.04 1.46 1.50 2gyaS1 LYS 91 HD2 0.01 -0.04 -0.04 -0.04 1.69 1.58 2gyaS1 LYS 91 HD3 0.00 -0.03 -0.13 -0.04 1.68 1.49 2gyaS1 LYS 91 HE2 0.00 0.06 0.01 -0.04 2.99 3.02 2gyaS1 LYS 91 HE3 -0.02 0.07 -0.00 -0.04 2.99 3.00 2gyaS1 VAL 92 H -0.15 0.16 -0.59 -0.55 8.24 7.11 2gyaS1 VAL 92 HA -0.13 0.13 0.44 -0.75 4.13 3.82 2gyaS1 VAL 92 HB -0.26 0.24 0.15 -0.04 2.12 2.21 2gyaS1 VAL 92 HG13 -0.21 0.01 -0.04 -0.04 0.97 0.69 2gyaS1 VAL 92 HG23 -0.79 -0.08 0.11 -0.04 0.95 0.14 2gyaS1 ARG 93 H -0.15 0.28 -0.20 -0.55 8.46 7.84 2gyaS1 ARG 93 HA -0.10 0.08 0.41 -0.75 4.34 3.98 2gyaS1 ARG 93 HB2 -0.20 0.00 0.11 -0.04 1.90 1.77 2gyaS1 ARG 93 HB3 -0.43 0.15 0.16 -0.04 1.80 1.63 2gyaS1 ARG 93 HG2 -0.33 -0.01 -0.23 -0.04 1.67 1.07 2gyaS1 ARG 93 HG3 -0.16 -0.00 0.01 -0.04 1.67 1.48 2gyaS1 ARG 93 HD2 -0.19 -0.01 0.01 -0.04 3.22 2.99 2gyaS1 ARG 93 HD3 -0.39 0.00 -0.00 -0.04 3.22 2.79 2gyaS1 PHE 94 H -0.12 0.27 -0.21 -0.55 8.34 7.73 2gyaS1 PHE 94 HA -0.04 0.03 0.36 -0.75 4.62 4.21 2gyaS1 PHE 94 HB2 -0.04 0.09 0.09 -0.04 3.15 3.24 2gyaS1 PHE 94 HB3 -0.06 -0.16 -0.10 -0.04 3.06 2.70 2gyaS1 PHE 94 HD2 -0.03 -0.04 -0.02 -0.04 7.28 7.15 2gyaS1 PHE 94 HE2 -0.02 -0.02 -0.05 -0.04 7.38 7.25 2gyaS1 PHE 94 HZ -0.02 0.00 -0.02 -0.04 7.32 7.24 2gyaS1 PHE 95 H 0.19 0.39 -0.29 -0.55 8.34 8.07 2gyaS1 PHE 95 HA -0.20 0.10 0.42 -0.75 4.62 4.18 2gyaS1 PHE 95 HB2 -0.12 -0.03 0.13 -0.04 3.15 3.08 2gyaS1 PHE 95 HB3 -0.07 0.03 0.17 -0.04 3.06 3.14 2gyaS1 PHE 95 HD2 -0.14 0.02 -0.19 -0.04 7.28 6.92 2gyaS1 PHE 95 HE2 0.27 -0.03 -0.03 -0.04 7.38 7.55 2gyaS1 PHE 95 HZ 0.13 -0.03 0.00 -0.04 7.32 7.38 2gyaS1 LYS 96 H 0.11 0.27 -0.46 -0.55 8.42 7.79 2gyaS1 LYS 96 HA 0.08 0.02 0.43 -0.75 4.32 4.10 2gyaS1 LYS 96 HB2 0.08 0.07 0.12 -0.04 1.87 2.10 2gyaS1 LYS 96 HB3 0.00 0.08 0.09 -0.04 1.79 1.92 2gyaS1 LYS 96 HG2 0.02 -0.07 0.01 -0.04 1.46 1.38 2gyaS1 LYS 96 HG3 0.02 -0.04 0.03 -0.04 1.46 1.43 2gyaS1 LYS 96 HD2 0.09 0.06 0.08 -0.04 1.69 1.89 2gyaS1 LYS 96 HD3 0.12 -0.02 0.01 -0.04 1.68 1.75 2gyaS1 LYS 96 HE2 0.04 -0.02 0.03 -0.04 2.99 3.00 2gyaS1 LYS 96 HE3 0.07 -0.01 0.01 -0.04 2.99 3.02 2gyaS1 SER 97 H -0.02 0.28 -0.44 -0.55 8.46 7.73 2gyaS1 SER 97 HA -0.02 0.01 0.69 -0.75 4.49 4.43 2gyaS1 SER 97 HB2 0.02 -0.14 0.10 -0.04 3.95 3.90 2gyaS1 SER 97 HB3 -0.01 0.04 0.10 -0.04 3.93 4.03 2gyaS1 ASN 98 H -0.00 0.11 0.18 -0.55 8.53 8.27 2gyaS1 ASN 98 HA -0.01 0.17 0.32 -0.75 4.76 4.49 2gyaS1 ASN 98 HB2 0.03 -0.06 0.06 -0.04 2.88 2.87 2gyaS1 ASN 98 HB3 0.06 0.00 0.14 -0.04 2.79 2.95 2gyaS1 ASN 98 HD21 0.01 0.01 0.06 -0.04 7.03 7.07 2gyaS1 ASN 98 HD22 0.01 -0.05 0.07 -0.04 7.74 7.73 2gyaS1 SER 99 H 0.04 -0.15 -0.79 -0.55 8.46 7.02 2gyaS1 SER 99 HA 0.11 0.20 0.94 -0.75 4.49 4.98 2gyaS1 SER 99 HB2 0.05 -0.00 -0.01 -0.04 3.95 3.95 2gyaS1 SER 99 HB3 0.05 -0.03 -0.05 -0.04 3.93 3.86 2gyaS1 GLU 100 H 0.06 -0.01 0.06 -0.55 8.60 8.16 2gyaS1 GLU 100 HA 0.03 0.17 0.80 -0.75 4.29 4.54 2gyaS1 GLU 100 HB2 0.28 0.01 0.14 -0.04 2.09 2.47 2gyaS1 GLU 100 HB3 0.09 -0.17 0.12 -0.04 1.99 1.99 2gyaS1 GLU 100 HG2 0.07 0.01 -0.16 -0.04 2.34 2.22 2gyaS1 GLU 100 HG3 0.24 -0.03 -0.01 -0.04 2.34 2.51 2gyaS1 THR 101 H -0.10 0.04 -0.01 -0.55 8.28 7.66 2gyaS1 THR 101 HA -0.17 0.18 -0.06 -0.75 4.39 3.59 2gyaS1 THR 101 HB -0.24 -0.02 -0.08 -0.04 4.32 3.93 2gyaS1 THR 101 HG23 -0.80 -0.01 0.02 -0.04 1.22 0.39