============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 2 0.900 -36.576 -45.049 -19.481 -99.200 -91.000 PHE 25 1.000 -5.048 -83.884 -34.723 -99.200 -91.000 PHE 44 1.000 -21.697 -90.281 -31.793 -99.200 -91.000 HIS 45 0.900 -18.240 -84.861 -38.654 -99.200 -91.000 HIS 56 0.900 -15.482 -80.373 -35.769 -99.200 -91.000 PHE 59 1.000 -15.564 -87.283 -31.980 -99.200 -91.000 PHE 68 1.000 -27.379 -70.943 -28.172 -99.200 -91.000 PHE 78 1.000 -21.257 -93.399 -35.126 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gyaU1 ALA 1 HA 0.04 -0.04 0.22 -0.75 4.34 3.81 2gyaU1 ALA 1 HB3 0.01 -0.06 0.05 -0.04 1.41 1.37 2gyaU1 HIS 2 H 0.26 0.02 0.03 -0.55 8.41 8.18 2gyaU1 HIS 2 HA 0.00 0.10 0.50 -0.75 4.63 4.47 2gyaU1 HIS 2 HB2 0.00 -0.06 0.23 -0.04 3.26 3.39 2gyaU1 HIS 2 HB3 0.00 -0.02 0.11 -0.04 3.20 3.24 2gyaU1 HIS 2 HD2 0.00 0.02 0.01 -0.04 6.97 6.95 2gyaU1 HIS 2 HE1 0.00 -0.02 -0.12 -0.04 7.75 7.57 2gyaU1 LYS 3 H -0.14 0.26 0.20 -0.55 8.42 8.19 2gyaU1 LYS 3 HA -0.22 0.15 0.70 -0.75 4.32 4.19 2gyaU1 LYS 3 HB2 -0.08 0.05 0.08 -0.04 1.87 1.88 2gyaU1 LYS 3 HB3 -0.05 0.03 -0.11 -0.04 1.79 1.61 2gyaU1 LYS 3 HG2 -0.08 0.04 -0.27 -0.04 1.46 1.10 2gyaU1 LYS 3 HG3 -0.04 0.02 -0.04 -0.04 1.46 1.37 2gyaU1 LYS 3 HD2 -0.00 0.01 0.03 -0.04 1.69 1.69 2gyaU1 LYS 3 HD3 -0.04 -0.09 0.23 -0.04 1.68 1.74 2gyaU1 LYS 3 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 2gyaU1 LYS 3 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.96 2gyaU1 LYS 4 H -0.22 0.21 0.09 -0.55 8.42 7.94 2gyaU1 LYS 4 HA -0.14 0.18 0.74 -0.75 4.32 4.35 2gyaU1 LYS 4 HB2 -0.05 -0.26 0.19 -0.04 1.87 1.71 2gyaU1 LYS 4 HB3 -0.17 0.07 -0.05 -0.04 1.79 1.61 2gyaU1 LYS 4 HG2 -0.01 0.02 -0.07 -0.04 1.46 1.35 2gyaU1 LYS 4 HG3 -0.40 -0.02 -0.20 -0.04 1.46 0.80 2gyaU1 LYS 4 HD2 -0.10 0.05 -0.29 -0.04 1.69 1.31 2gyaU1 LYS 4 HD3 -0.04 -0.03 -0.12 -0.04 1.68 1.45 2gyaU1 LYS 4 HE2 -0.08 0.03 -0.05 -0.04 2.99 2.86 2gyaU1 LYS 4 HE3 -0.03 0.01 -0.06 -0.04 2.99 2.87 2gyaU1 ALA 5 H -0.03 0.09 0.10 -0.55 8.40 8.02 2gyaU1 ALA 5 HA -0.01 -0.01 0.37 -0.75 4.34 3.93 2gyaU1 ALA 5 HB3 -0.02 0.06 0.02 -0.04 1.41 1.42 2gyaU1 GLY 6 H -0.01 0.03 0.03 -0.55 8.43 7.93 2gyaU1 GLY 6 HA2 -0.01 0.05 0.26 -0.51 4.01 3.80 2gyaU1 GLY 6 HA3 -0.01 -0.03 0.35 -0.51 4.01 3.82 2gyaU1 GLY 7 H -0.02 0.20 0.32 -0.55 8.43 8.38 2gyaU1 GLY 7 HA2 -0.01 0.06 0.94 -0.51 4.01 4.50 2gyaU1 GLY 7 HA3 -0.01 0.07 0.38 -0.51 4.01 3.94 2gyaU1 SER 8 H -0.01 0.06 0.10 -0.55 8.46 8.08 2gyaU1 SER 8 HA -0.00 0.17 0.75 -0.75 4.49 4.65 2gyaU1 SER 8 HB2 -0.00 0.03 0.21 -0.04 3.95 4.14 2gyaU1 SER 8 HB3 -0.00 -0.06 0.21 -0.04 3.93 4.04 2gyaU1 THR 9 H -0.00 0.02 0.13 -0.55 8.28 7.88 2gyaU1 THR 9 HA -0.00 0.08 0.35 -0.75 4.39 4.06 2gyaU1 THR 9 HB 0.00 -0.01 -0.04 -0.04 4.32 4.24 2gyaU1 THR 9 HG23 0.00 0.01 0.08 -0.04 1.22 1.27 2gyaU1 ARG 10 H -0.00 0.17 0.18 -0.55 8.46 8.25 2gyaU1 ARG 10 HA -0.00 0.16 0.89 -0.75 4.34 4.63 2gyaU1 ARG 10 HB2 -0.01 0.07 -0.02 -0.04 1.90 1.91 2gyaU1 ARG 10 HB3 -0.00 -0.05 0.12 -0.04 1.80 1.83 2gyaU1 ARG 10 HG2 -0.00 0.03 -0.15 -0.04 1.67 1.50 2gyaU1 ARG 10 HG3 -0.01 0.00 0.07 -0.04 1.67 1.70 2gyaU1 ARG 10 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 2gyaU1 ARG 10 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.16 2gyaU1 ASN 11 H -0.00 0.17 0.13 -0.55 8.53 8.28 2gyaU1 ASN 11 HA 0.00 0.18 0.95 -0.75 4.76 5.14 2gyaU1 ASN 11 HB2 0.00 -0.00 0.03 -0.04 2.88 2.86 2gyaU1 ASN 11 HB3 -0.00 -0.02 -0.01 -0.04 2.79 2.72 2gyaU1 ASN 11 HD21 -0.00 0.06 -0.09 -0.04 7.03 6.96 2gyaU1 ASN 11 HD22 0.00 -0.04 -0.07 -0.04 7.74 7.59 2gyaU1 GLY 12 H 0.00 0.13 0.04 -0.55 8.43 8.05 2gyaU1 GLY 12 HA2 -0.00 0.18 0.77 -0.51 4.01 4.45 2gyaU1 GLY 12 HA3 -0.00 -0.02 0.32 -0.51 4.01 3.80 2gyaU1 ARG 13 H 0.00 0.10 0.05 -0.55 8.46 8.06 2gyaU1 ARG 13 HA 0.00 0.25 0.94 -0.75 4.34 4.78 2gyaU1 ARG 13 HB2 0.00 -0.01 0.19 -0.04 1.90 2.04 2gyaU1 ARG 13 HB3 -0.00 0.01 -0.03 -0.04 1.80 1.74 2gyaU1 ARG 13 HG2 0.00 0.13 0.17 -0.04 1.67 1.93 2gyaU1 ARG 13 HG3 -0.00 0.00 0.05 -0.04 1.67 1.68 2gyaU1 ARG 13 HD2 -0.00 0.02 -0.05 -0.04 3.22 3.16 2gyaU1 ARG 13 HD3 -0.00 -0.11 0.03 -0.04 3.22 3.09 2gyaU1 ASP 14 H 0.00 0.15 0.16 -0.55 8.40 8.17 2gyaU1 ASP 14 HA 0.00 0.13 0.82 -0.75 4.63 4.83 2gyaU1 ASP 14 HB2 0.00 0.06 0.09 -0.04 2.71 2.82 2gyaU1 ASP 14 HB3 0.00 -0.00 0.06 -0.04 2.70 2.72 2gyaU1 SER 15 H 0.00 0.10 0.16 -0.55 8.46 8.17 2gyaU1 SER 15 HA 0.01 0.05 0.39 -0.75 4.49 4.18 2gyaU1 SER 15 HB2 0.01 0.01 0.11 -0.04 3.95 4.03 2gyaU1 SER 15 HB3 0.01 0.01 0.04 -0.04 3.93 3.95 2gyaU1 GLU 16 H 0.01 0.16 0.08 -0.55 8.60 8.29 2gyaU1 GLU 16 HA 0.00 0.20 0.86 -0.75 4.29 4.60 2gyaU1 GLU 16 HB2 0.00 0.03 0.04 -0.04 2.09 2.12 2gyaU1 GLU 16 HB3 0.00 -0.00 0.23 -0.04 1.99 2.18 2gyaU1 GLU 16 HG2 0.00 0.03 0.03 -0.04 2.34 2.36 2gyaU1 GLU 16 HG3 -0.00 -0.02 0.03 -0.04 2.34 2.31 2gyaU1 ALA 17 H 0.01 0.26 -0.13 -0.55 8.40 7.99 2gyaU1 ALA 17 HA 0.01 0.12 0.72 -0.75 4.34 4.44 2gyaU1 ALA 17 HB3 0.02 0.09 0.12 -0.04 1.41 1.61 2gyaU1 LYS 18 H 0.01 0.33 0.23 -0.55 8.42 8.44 2gyaU1 LYS 18 HA 0.01 0.22 0.85 -0.75 4.32 4.65 2gyaU1 LYS 18 HB2 0.01 -0.06 0.04 -0.04 1.87 1.82 2gyaU1 LYS 18 HB3 0.01 -0.14 0.16 -0.04 1.79 1.78 2gyaU1 LYS 18 HG2 0.01 -0.03 -0.45 -0.04 1.46 0.94 2gyaU1 LYS 18 HG3 0.00 0.00 -0.10 -0.04 1.46 1.32 2gyaU1 LYS 18 HD2 0.00 -0.06 -0.00 -0.04 1.69 1.59 2gyaU1 LYS 18 HD3 0.01 0.42 0.01 -0.04 1.68 2.07 2gyaU1 LYS 18 HE2 0.00 -0.03 -0.08 -0.04 2.99 2.83 2gyaU1 LYS 18 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 2gyaU1 ARG 19 H 0.01 0.15 0.06 -0.55 8.46 8.12 2gyaU1 ARG 19 HA 0.03 0.23 0.84 -0.75 4.34 4.68 2gyaU1 ARG 19 HB2 0.02 -0.03 0.10 -0.04 1.90 1.95 2gyaU1 ARG 19 HB3 0.03 0.05 0.13 -0.04 1.80 1.97 2gyaU1 ARG 19 HG2 0.02 -0.07 -0.30 -0.04 1.67 1.28 2gyaU1 ARG 19 HG3 0.02 0.01 -0.04 -0.04 1.67 1.61 2gyaU1 ARG 19 HD2 0.03 0.02 0.02 -0.04 3.22 3.24 2gyaU1 ARG 19 HD3 0.02 0.23 -0.07 -0.04 3.22 3.36 2gyaU1 LEU 20 H 0.01 0.06 -0.09 -0.55 8.37 7.80 2gyaU1 LEU 20 HA 0.01 0.02 0.51 -0.75 4.35 4.14 2gyaU1 LEU 20 HB2 -0.01 0.06 0.01 -0.04 1.64 1.67 2gyaU1 LEU 20 HB3 0.00 -0.01 0.07 -0.04 1.64 1.65 2gyaU1 LEU 20 HG -0.00 -0.23 0.10 -0.04 1.64 1.46 2gyaU1 LEU 20 HD13 -0.00 0.05 -0.06 -0.04 0.93 0.88 2gyaU1 LEU 20 HD23 0.01 -0.00 -0.19 -0.04 0.89 0.67 2gyaU1 GLY 21 H 0.01 0.05 0.20 -0.55 8.43 8.14 2gyaU1 GLY 21 HA2 -0.00 -0.04 0.38 -0.51 4.01 3.84 2gyaU1 GLY 21 HA3 -0.06 0.19 0.62 -0.51 4.01 4.25 2gyaU1 VAL 22 H 0.08 0.03 0.14 -0.55 8.24 7.94 2gyaU1 VAL 22 HA 0.09 0.12 0.35 -0.75 4.13 3.93 2gyaU1 VAL 22 HB 0.20 -0.09 -0.01 -0.04 2.12 2.18 2gyaU1 VAL 22 HG13 0.04 0.03 -0.06 -0.04 0.97 0.94 2gyaU1 VAL 22 HG23 0.09 -0.01 0.07 -0.04 0.95 1.06 2gyaU1 LYS 23 H 0.06 -0.12 -0.29 -0.55 8.42 7.52 2gyaU1 LYS 23 HA -0.13 -0.04 0.39 -0.75 4.32 3.80 2gyaU1 LYS 23 HB2 0.33 0.27 0.23 -0.04 1.87 2.65 2gyaU1 LYS 23 HB3 -0.21 -0.12 0.13 -0.04 1.79 1.55 2gyaU1 LYS 23 HG2 -0.42 -0.03 -0.06 -0.04 1.46 0.92 2gyaU1 LYS 23 HG3 -0.30 0.39 -0.32 -0.04 1.46 1.19 2gyaU1 LYS 23 HD2 -0.68 0.05 -0.04 -0.04 1.69 0.98 2gyaU1 LYS 23 HD3 -1.77 -0.03 -0.01 -0.04 1.68 -0.17 2gyaU1 LYS 23 HE2 -1.36 0.06 -0.09 -0.04 2.99 1.56 2gyaU1 LYS 23 HE3 -0.43 0.00 -0.15 -0.04 2.99 2.37 2gyaU1 ARG 24 H -0.22 -1.04 0.36 -0.55 8.46 7.01 2gyaU1 ARG 24 HA -0.25 0.04 0.20 -0.75 4.34 3.58 2gyaU1 ARG 24 HB2 -0.34 0.25 0.02 -0.04 1.90 1.79 2gyaU1 ARG 24 HB3 -1.05 -0.09 -0.24 -0.04 1.80 0.39 2gyaU1 ARG 24 HG2 -0.41 -0.03 0.15 -0.04 1.67 1.33 2gyaU1 ARG 24 HG3 -0.25 0.01 0.05 -0.04 1.67 1.44 2gyaU1 ARG 24 HD2 -0.53 -0.02 -0.09 -0.04 3.22 2.54 2gyaU1 ARG 24 HD3 -0.27 -0.03 -0.02 -0.04 3.22 2.85 2gyaU1 PHE 25 H -0.12 -0.58 0.31 -0.55 8.34 7.40 2gyaU1 PHE 25 HA 0.01 0.16 0.79 -0.75 4.62 4.82 2gyaU1 PHE 25 HB2 -0.03 0.05 0.05 -0.04 3.15 3.18 2gyaU1 PHE 25 HB3 -0.01 -0.04 0.16 -0.04 3.06 3.13 2gyaU1 PHE 25 HD2 -0.01 -0.04 -0.02 -0.04 7.28 7.17 2gyaU1 PHE 25 HE2 -0.01 0.01 -0.07 -0.04 7.38 7.27 2gyaU1 PHE 25 HZ -0.01 0.02 -0.07 -0.04 7.32 7.22 2gyaU1 GLY 26 H 0.18 0.05 0.14 -0.55 8.43 8.26 2gyaU1 GLY 26 HA2 0.15 0.04 0.37 -0.51 4.01 4.06 2gyaU1 GLY 26 HA3 0.11 -0.02 0.33 -0.51 4.01 3.93 2gyaU1 GLY 27 H 0.18 0.09 0.02 -0.55 8.43 8.17 2gyaU1 GLY 27 HA2 0.04 -0.02 0.46 -0.51 4.01 3.97 2gyaU1 GLY 27 HA3 -0.04 0.15 0.33 -0.51 4.01 3.94 2gyaU1 GLU 28 H 0.06 0.07 0.05 -0.55 8.60 8.23 2gyaU1 GLU 28 HA 0.10 0.02 0.39 -0.75 4.29 4.05 2gyaU1 GLU 28 HB2 0.05 -0.06 0.08 -0.04 2.09 2.12 2gyaU1 GLU 28 HB3 0.04 0.05 -0.13 -0.04 1.99 1.91 2gyaU1 GLU 28 HG2 0.03 0.00 -0.03 -0.04 2.34 2.30 2gyaU1 GLU 28 HG3 0.04 0.05 0.01 -0.04 2.34 2.40 2gyaU1 SER 29 H 0.07 0.03 0.08 -0.55 8.46 8.11 2gyaU1 SER 29 HA 0.11 0.18 0.33 -0.75 4.49 4.35 2gyaU1 SER 29 HB2 0.01 -0.17 0.13 -0.04 3.95 3.88 2gyaU1 SER 29 HB3 -0.02 -0.10 -0.28 -0.04 3.93 3.50 2gyaU1 VAL 30 H 0.04 0.41 0.29 -0.55 8.24 8.43 2gyaU1 VAL 30 HA 0.01 0.04 0.52 -0.75 4.13 3.94 2gyaU1 VAL 30 HB 0.02 -0.01 -0.41 -0.04 2.12 1.67 2gyaU1 VAL 30 HG13 0.00 0.08 -0.30 -0.04 0.97 0.72 2gyaU1 VAL 30 HG23 0.00 -0.09 0.06 -0.04 0.95 0.89 2gyaU1 LEU 31 H 0.00 0.05 0.05 -0.55 8.37 7.93 2gyaU1 LEU 31 HA 0.00 0.22 0.30 -0.75 4.35 4.12 2gyaU1 LEU 31 HB2 0.01 0.13 -0.08 -0.04 1.64 1.65 2gyaU1 LEU 31 HB3 0.01 -0.06 0.07 -0.04 1.64 1.61 2gyaU1 LEU 31 HG -0.00 0.01 0.07 -0.04 1.64 1.68 2gyaU1 LEU 31 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.88 2gyaU1 LEU 31 HD23 -0.00 -0.04 0.06 -0.04 0.89 0.87 2gyaU1 ALA 32 H -0.03 0.41 0.24 -0.55 8.40 8.47 2gyaU1 ALA 32 HA -0.06 -0.04 0.60 -0.75 4.34 4.08 2gyaU1 ALA 32 HB3 -0.17 0.02 0.12 -0.04 1.41 1.34 2gyaU1 GLY 33 H -0.02 0.08 0.15 -0.55 8.43 8.10 2gyaU1 GLY 33 HA2 0.01 -0.16 0.32 -0.51 4.01 3.67 2gyaU1 GLY 33 HA3 0.02 0.13 0.61 -0.51 4.01 4.26 2gyaU1 SER 34 H 0.02 0.32 0.10 -0.55 8.46 8.35 2gyaU1 SER 34 HA 0.02 0.18 0.68 -0.75 4.49 4.62 2gyaU1 SER 34 HB2 0.01 0.11 -0.23 -0.04 3.95 3.80 2gyaU1 SER 34 HB3 0.01 -0.20 0.03 -0.04 3.93 3.73 2gyaU1 ILE 35 H 0.03 0.22 -0.03 -0.55 8.25 7.92 2gyaU1 ILE 35 HA 0.02 0.06 0.59 -0.75 4.18 4.10 2gyaU1 ILE 35 HB 0.04 0.13 -0.03 -0.04 1.89 1.98 2gyaU1 ILE 35 HG12 0.05 -0.01 -0.07 -0.04 1.49 1.42 2gyaU1 ILE 35 HG13 0.06 0.05 -0.30 -0.04 1.21 0.97 2gyaU1 ILE 35 HG23 0.07 -0.16 -0.07 -0.04 0.93 0.72 2gyaU1 ILE 35 HD13 0.03 -0.00 -0.04 -0.04 0.88 0.83 2gyaU1 ILE 36 H 0.08 0.14 0.06 -0.55 8.25 7.97 2gyaU1 ILE 36 HA 0.01 0.19 0.87 -0.75 4.18 4.50 2gyaU1 ILE 36 HB 0.08 0.01 -0.07 -0.04 1.89 1.87 2gyaU1 ILE 36 HG12 -0.20 0.31 -0.10 -0.04 1.49 1.46 2gyaU1 ILE 36 HG13 -0.06 -0.10 0.13 -0.04 1.21 1.14 2gyaU1 ILE 36 HG23 0.28 -0.00 -0.22 -0.04 0.93 0.95 2gyaU1 ILE 36 HD13 0.15 -0.01 0.00 -0.04 0.88 0.97 2gyaU1 VAL 37 H -0.09 0.09 0.13 -0.55 8.24 7.82 2gyaU1 VAL 37 HA -0.04 0.24 0.82 -0.75 4.13 4.39 2gyaU1 VAL 37 HB -0.05 -0.00 0.04 -0.04 2.12 2.07 2gyaU1 VAL 37 HG13 -0.11 0.00 -0.06 -0.04 0.97 0.77 2gyaU1 VAL 37 HG23 -0.05 -0.00 0.11 -0.04 0.95 0.97 2gyaU1 ARG 38 H -0.07 0.06 0.17 -0.55 8.46 8.07 2gyaU1 ARG 38 HA -0.05 -0.06 0.45 -0.75 4.34 3.93 2gyaU1 ARG 38 HB2 -0.32 0.18 0.13 -0.04 1.90 1.86 2gyaU1 ARG 38 HB3 -0.12 -0.02 0.07 -0.04 1.80 1.69 2gyaU1 ARG 38 HG2 -0.12 -0.09 -0.19 -0.04 1.67 1.23 2gyaU1 ARG 38 HG3 -0.10 0.01 -0.04 -0.04 1.67 1.50 2gyaU1 ARG 38 HD2 -0.05 0.00 0.01 -0.04 3.22 3.14 2gyaU1 ARG 38 HD3 -0.05 0.01 0.02 -0.04 3.22 3.17 2gyaU1 GLN 39 H 0.03 0.20 0.15 -0.55 8.47 8.30 2gyaU1 GLN 39 HA 0.19 -0.01 0.45 -0.75 4.36 4.24 2gyaU1 GLN 39 HB2 0.63 0.16 -0.16 -0.04 2.15 2.74 2gyaU1 GLN 39 HB3 0.19 0.18 -0.66 -0.04 2.02 1.69 2gyaU1 GLN 39 HG2 0.14 -0.15 -0.28 -0.04 2.40 2.07 2gyaU1 GLN 39 HG3 0.11 0.08 -0.24 -0.04 2.39 2.30 2gyaU1 GLN 39 HE21 -0.19 -0.01 -0.02 -0.04 6.97 6.71 2gyaU1 GLN 39 HE22 -0.19 -0.13 -0.22 -0.04 7.69 7.11 2gyaU1 ARG 40 H 0.08 0.23 0.16 -0.55 8.46 8.38 2gyaU1 ARG 40 HA 0.03 0.17 0.73 -0.75 4.34 4.52 2gyaU1 ARG 40 HB2 0.03 0.01 -0.02 -0.04 1.90 1.88 2gyaU1 ARG 40 HB3 0.02 -0.08 0.14 -0.04 1.80 1.84 2gyaU1 ARG 40 HG2 0.01 0.01 -0.03 -0.04 1.67 1.62 2gyaU1 ARG 40 HG3 0.03 0.27 -0.36 -0.04 1.67 1.56 2gyaU1 ARG 40 HD2 0.02 0.02 -0.08 -0.04 3.22 3.14 2gyaU1 ARG 40 HD3 0.01 0.01 -0.12 -0.04 3.22 3.09 2gyaU1 GLY 41 H 0.01 0.18 0.02 -0.55 8.43 8.09 2gyaU1 GLY 41 HA2 0.02 0.00 0.34 -0.51 4.01 3.86 2gyaU1 GLY 41 HA3 0.02 0.24 0.94 -0.51 4.01 4.70 2gyaU1 THR 42 H 0.03 0.22 -0.14 -0.55 8.28 7.85 2gyaU1 THR 42 HA 0.04 -0.02 0.31 -0.75 4.39 3.97 2gyaU1 THR 42 HB 0.06 0.06 -0.08 -0.04 4.32 4.33 2gyaU1 THR 42 HG23 0.04 0.00 0.03 -0.04 1.22 1.26 2gyaU1 LYS 43 H 0.03 0.08 0.06 -0.55 8.42 8.03 2gyaU1 LYS 43 HA -0.19 -0.01 0.69 -0.75 4.32 4.05 2gyaU1 LYS 43 HB2 -0.70 -0.08 0.14 -0.04 1.87 1.19 2gyaU1 LYS 43 HB3 -0.22 -0.04 0.13 -0.04 1.79 1.62 2gyaU1 LYS 43 HG2 -0.01 -0.02 0.03 -0.04 1.46 1.42 2gyaU1 LYS 43 HG3 -0.00 0.27 0.05 -0.04 1.46 1.73 2gyaU1 LYS 43 HD2 0.41 -0.07 -0.04 -0.04 1.69 1.95 2gyaU1 LYS 43 HD3 0.19 0.05 0.01 -0.04 1.68 1.89 2gyaU1 LYS 43 HE2 0.21 0.01 -0.07 -0.04 2.99 3.10 2gyaU1 LYS 43 HE3 0.39 -0.27 -0.12 -0.04 2.99 2.95 2gyaU1 PHE 44 H 0.10 0.06 -0.23 -0.55 8.34 7.72 2gyaU1 PHE 44 HA 0.13 0.30 0.42 -0.75 4.62 4.71 2gyaU1 PHE 44 HB2 0.01 -0.07 -0.21 -0.04 3.15 2.85 2gyaU1 PHE 44 HB3 -0.12 0.05 0.10 -0.04 3.06 3.04 2gyaU1 PHE 44 HD2 -0.11 -0.01 0.02 -0.04 7.28 7.14 2gyaU1 PHE 44 HE2 0.10 -0.11 -0.11 -0.04 7.38 7.22 2gyaU1 PHE 44 HZ 0.09 -0.06 -0.01 -0.04 7.32 7.30 2gyaU1 HIS 45 H 0.43 0.17 -0.10 -0.55 8.41 8.36 2gyaU1 HIS 45 HA 0.20 0.15 0.52 -0.75 4.63 4.75 2gyaU1 HIS 45 HB2 0.26 -0.00 -0.17 -0.04 3.26 3.31 2gyaU1 HIS 45 HB3 0.29 -0.00 -0.10 -0.04 3.20 3.35 2gyaU1 HIS 45 HD2 0.22 -0.06 -0.35 -0.04 6.97 6.73 2gyaU1 HIS 45 HE1 0.01 0.01 0.07 -0.04 7.75 7.79 2gyaU1 ALA 46 H 0.22 0.31 -0.03 -0.55 8.40 8.35 2gyaU1 ALA 46 HA -0.17 0.15 0.59 -0.75 4.34 4.15 2gyaU1 ALA 46 HB3 0.04 -0.07 -0.01 -0.04 1.41 1.33 2gyaU1 GLY 47 H 0.33 0.09 -0.24 -0.55 8.43 8.06 2gyaU1 GLY 47 HA2 0.12 0.22 0.49 -0.51 4.01 4.33 2gyaU1 GLY 47 HA3 0.09 0.04 0.17 -0.51 4.01 3.80 2gyaU1 ALA 48 H 0.04 0.35 0.17 -0.55 8.40 8.41 2gyaU1 ALA 48 HA 0.01 0.08 0.66 -0.75 4.34 4.34 2gyaU1 ALA 48 HB3 0.00 0.02 -0.16 -0.04 1.41 1.23 2gyaU1 ASN 49 H -0.00 0.28 -0.02 -0.55 8.53 8.24 2gyaU1 ASN 49 HA -0.01 0.13 0.88 -0.75 4.76 5.01 2gyaU1 ASN 49 HB2 -0.00 -0.26 0.06 -0.04 2.88 2.64 2gyaU1 ASN 49 HB3 -0.00 0.05 -0.03 -0.04 2.79 2.76 2gyaU1 ASN 49 HD21 -0.01 -0.00 -0.01 -0.04 7.03 6.97 2gyaU1 ASN 49 HD22 -0.01 -0.03 -0.10 -0.04 7.74 7.56 2gyaU1 VAL 50 H -0.01 0.12 0.13 -0.55 8.24 7.93 2gyaU1 VAL 50 HA -0.01 0.01 0.39 -0.75 4.13 3.77 2gyaU1 VAL 50 HB -0.01 0.04 0.04 -0.04 2.12 2.14 2gyaU1 VAL 50 HG13 -0.01 0.00 0.08 -0.04 0.97 1.00 2gyaU1 VAL 50 HG23 -0.01 -0.00 0.12 -0.04 0.95 1.02 2gyaU1 GLY 51 H -0.01 0.24 0.29 -0.55 8.43 8.41 2gyaU1 GLY 51 HA2 -0.01 0.03 0.32 -0.51 4.01 3.84 2gyaU1 GLY 51 HA3 -0.01 0.13 0.71 -0.51 4.01 4.34 2gyaU1 CYS 52 H -0.01 0.19 0.17 -0.55 8.50 8.30 2gyaU1 CYS 52 HA -0.01 0.07 0.49 -0.75 4.58 4.38 2gyaU1 CYS 52 HB2 -0.01 -0.04 0.14 -0.04 2.97 3.02 2gyaU1 CYS 52 HB3 -0.01 0.06 0.09 -0.04 2.97 3.07 2gyaU1 GLY 53 H -0.01 -0.03 -0.67 -0.55 8.43 7.17 2gyaU1 GLY 53 HA2 -0.00 0.00 0.26 -0.51 4.01 3.76 2gyaU1 GLY 53 HA3 -0.00 0.20 0.81 -0.51 4.01 4.50 2gyaU1 ARG 54 H 0.00 0.35 0.26 -0.55 8.46 8.52 2gyaU1 ARG 54 HA -0.04 0.07 0.49 -0.75 4.34 4.11 2gyaU1 ARG 54 HB2 -0.02 0.02 -0.27 -0.04 1.90 1.60 2gyaU1 ARG 54 HB3 0.00 0.03 -0.67 -0.04 1.80 1.13 2gyaU1 ARG 54 HG2 -0.03 -0.09 -0.19 -0.04 1.67 1.32 2gyaU1 ARG 54 HG3 -0.12 0.07 0.13 -0.04 1.67 1.71 2gyaU1 ARG 54 HD2 -0.07 0.04 0.12 -0.04 3.22 3.27 2gyaU1 ARG 54 HD3 -0.05 -0.07 -0.02 -0.04 3.22 3.04 2gyaU1 ASP 55 H -0.15 0.23 0.21 -0.55 8.40 8.14 2gyaU1 ASP 55 HA 0.24 0.11 0.58 -0.75 4.63 4.81 2gyaU1 ASP 55 HB2 -0.09 0.02 0.24 -0.04 2.71 2.83 2gyaU1 ASP 55 HB3 -0.02 0.04 -0.26 -0.04 2.70 2.42 2gyaU1 HIS 56 H -0.78 0.51 0.32 -0.55 8.41 7.91 2gyaU1 HIS 56 HA -0.22 0.28 0.50 -0.75 4.63 4.43 2gyaU1 HIS 56 HB2 0.23 -0.23 -0.16 -0.04 3.26 3.06 2gyaU1 HIS 56 HB3 -0.10 -0.01 0.11 -0.04 3.20 3.15 2gyaU1 HIS 56 HD2 0.12 -0.21 -0.10 -0.04 6.97 6.74 2gyaU1 HIS 56 HE1 -0.03 0.01 0.04 -0.04 7.75 7.73 2gyaU1 THR 57 H -0.09 0.29 0.06 -0.55 8.28 7.98 2gyaU1 THR 57 HA -0.03 0.04 0.26 -0.75 4.39 3.90 2gyaU1 THR 57 HB -0.21 0.27 -0.02 -0.04 4.32 4.32 2gyaU1 THR 57 HG23 -0.13 0.03 -0.23 -0.04 1.22 0.84 2gyaU1 LEU 58 H 0.02 0.24 0.06 -0.55 8.37 8.14 2gyaU1 LEU 58 HA 0.07 -0.07 -0.26 -0.75 4.35 3.34 2gyaU1 LEU 58 HB2 0.03 -0.15 -0.05 -0.04 1.64 1.43 2gyaU1 LEU 58 HB3 -0.01 0.11 0.08 -0.04 1.64 1.78 2gyaU1 LEU 58 HG -0.07 -0.04 -0.44 -0.04 1.64 1.05 2gyaU1 LEU 58 HD13 0.02 0.06 -0.53 -0.04 0.93 0.43 2gyaU1 LEU 58 HD23 -0.09 0.07 -0.02 -0.04 0.89 0.81 2gyaU1 PHE 59 H 0.07 -0.18 -0.37 -0.55 8.34 7.31 2gyaU1 PHE 59 HA 0.03 -0.11 0.29 -0.75 4.62 4.07 2gyaU1 PHE 59 HB2 0.04 -0.14 0.10 -0.04 3.15 3.12 2gyaU1 PHE 59 HB3 0.02 0.64 0.56 -0.04 3.06 4.23 2gyaU1 PHE 59 HD2 0.03 0.11 -0.50 -0.04 7.28 6.87 2gyaU1 PHE 59 HE2 0.08 -0.02 -0.18 -0.04 7.38 7.22 2gyaU1 PHE 59 HZ 0.09 -0.03 -0.37 -0.04 7.32 6.98 2gyaU1 ALA 60 H 0.03 0.09 0.13 -0.55 8.40 8.10 2gyaU1 ALA 60 HA -0.11 0.15 0.73 -0.75 4.34 4.35 2gyaU1 ALA 60 HB3 0.03 -0.03 0.16 -0.04 1.41 1.53 2gyaU1 LYS 61 H 0.02 0.33 0.18 -0.55 8.42 8.40 2gyaU1 LYS 61 HA 0.06 -0.04 0.64 -0.75 4.32 4.23 2gyaU1 LYS 61 HB2 0.09 -0.03 -0.46 -0.04 1.87 1.42 2gyaU1 LYS 61 HB3 0.06 0.21 -0.00 -0.04 1.79 2.02 2gyaU1 LYS 61 HG2 0.11 -0.24 0.17 -0.04 1.46 1.46 2gyaU1 LYS 61 HG3 0.05 0.11 0.07 -0.04 1.46 1.65 2gyaU1 LYS 61 HD2 0.06 0.05 0.32 -0.04 1.69 2.07 2gyaU1 LYS 61 HD3 0.08 -0.02 0.07 -0.04 1.68 1.77 2gyaU1 LYS 61 HE2 0.05 -0.08 0.09 -0.04 2.99 3.01 2gyaU1 LYS 61 HE3 0.04 0.04 0.11 -0.04 2.99 3.13 2gyaU1 ALA 62 H 0.05 0.05 0.15 -0.55 8.40 8.11 2gyaU1 ALA 62 HA -0.07 -0.02 0.53 -0.75 4.34 4.03 2gyaU1 ALA 62 HB3 0.01 -0.01 0.14 -0.04 1.41 1.51 2gyaU1 ASP 63 H -0.73 0.06 0.35 -0.55 8.40 7.53 2gyaU1 ASP 63 HA -0.32 -0.12 0.50 -0.75 4.63 3.93 2gyaU1 ASP 63 HB2 -0.11 -0.10 -0.27 -0.04 2.71 2.20 2gyaU1 ASP 63 HB3 -0.08 0.16 0.23 -0.04 2.70 2.97 2gyaU1 GLY 64 H -0.08 0.02 0.12 -0.55 8.43 7.94 2gyaU1 GLY 64 HA2 0.00 -0.06 0.15 -0.51 4.01 3.59 2gyaU1 GLY 64 HA3 0.04 0.20 0.65 -0.51 4.01 4.38 2gyaU1 LYS 65 H -0.01 -0.10 0.08 -0.55 8.42 7.84 2gyaU1 LYS 65 HA 0.01 0.19 0.35 -0.75 4.32 4.12 2gyaU1 LYS 65 HB2 0.03 0.32 0.02 -0.04 1.87 2.19 2gyaU1 LYS 65 HB3 0.02 -0.27 0.07 -0.04 1.79 1.57 2gyaU1 LYS 65 HG2 0.01 0.01 0.16 -0.04 1.46 1.59 2gyaU1 LYS 65 HG3 -0.01 -0.09 0.12 -0.04 1.46 1.45 2gyaU1 LYS 65 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.63 2gyaU1 LYS 65 HD3 -0.00 -0.13 0.03 -0.04 1.68 1.53 2gyaU1 LYS 65 HE2 0.01 0.09 0.04 -0.04 2.99 3.09 2gyaU1 LYS 65 HE3 0.01 -0.12 -0.07 -0.04 2.99 2.77 2gyaU1 VAL 66 H 0.04 -0.01 -0.05 -0.55 8.24 7.67 2gyaU1 VAL 66 HA 0.03 0.28 0.69 -0.75 4.13 4.38 2gyaU1 VAL 66 HB 0.05 0.12 0.00 -0.04 2.12 2.26 2gyaU1 VAL 66 HG13 0.06 -0.05 -0.19 -0.04 0.97 0.74 2gyaU1 VAL 66 HG23 0.06 -0.18 -0.00 -0.04 0.95 0.78 2gyaU1 LYS 67 H 0.07 0.10 0.04 -0.55 8.42 8.07 2gyaU1 LYS 67 HA 0.06 0.14 0.59 -0.75 4.32 4.35 2gyaU1 LYS 67 HB2 0.09 -0.13 0.05 -0.04 1.87 1.83 2gyaU1 LYS 67 HB3 0.07 0.10 0.05 -0.04 1.79 1.97 2gyaU1 LYS 67 HG2 0.04 -0.31 -0.33 -0.04 1.46 0.82 2gyaU1 LYS 67 HG3 0.03 0.24 -0.25 -0.04 1.46 1.44 2gyaU1 LYS 67 HD2 0.03 0.17 -0.30 -0.04 1.69 1.55 2gyaU1 LYS 67 HD3 0.05 -0.12 -0.05 -0.04 1.68 1.52 2gyaU1 LYS 67 HE2 0.06 -0.14 -0.01 -0.04 2.99 2.86 2gyaU1 LYS 67 HE3 0.05 -0.08 -0.14 -0.04 2.99 2.78 2gyaU1 PHE 68 H 0.13 0.18 0.04 -0.55 8.34 8.14 2gyaU1 PHE 68 HA 0.01 0.09 0.15 -0.75 4.62 4.12 2gyaU1 PHE 68 HB2 0.01 0.44 -0.37 -0.04 3.15 3.18 2gyaU1 PHE 68 HB3 0.01 -0.14 -0.29 -0.04 3.06 2.60 2gyaU1 PHE 68 HD2 0.01 -0.03 0.06 -0.04 7.28 7.28 2gyaU1 PHE 68 HE2 0.00 -0.04 0.08 -0.04 7.38 7.39 2gyaU1 PHE 68 HZ 0.00 -0.04 0.06 -0.04 7.32 7.31 2gyaU1 GLU 69 H -1.60 0.22 0.05 -0.55 8.60 6.73 2gyaU1 GLU 69 HA -0.24 0.04 0.45 -0.75 4.29 3.78 2gyaU1 GLU 69 HB2 -0.24 0.02 0.15 -0.04 2.09 1.98 2gyaU1 GLU 69 HB3 -0.60 0.02 0.14 -0.04 1.99 1.50 2gyaU1 GLU 69 HG2 -0.49 0.03 0.10 -0.04 2.34 1.94 2gyaU1 GLU 69 HG3 -0.65 -0.04 0.13 -0.04 2.34 1.74 2gyaU1 VAL 70 H -0.03 0.44 0.22 -0.55 8.24 8.31 2gyaU1 VAL 70 HA -0.00 0.17 0.71 -0.75 4.13 4.25 2gyaU1 VAL 70 HB 0.03 -0.00 0.10 -0.04 2.12 2.21 2gyaU1 VAL 70 HG13 0.07 -0.02 -0.33 -0.04 0.97 0.65 2gyaU1 VAL 70 HG23 0.06 0.05 -0.09 -0.04 0.95 0.92 2gyaU1 LYS 71 H 0.03 0.13 0.04 -0.55 8.42 8.07 2gyaU1 LYS 71 HA 0.02 0.06 0.45 -0.75 4.32 4.09 2gyaU1 LYS 71 HB2 0.06 0.01 0.18 -0.04 1.87 2.08 2gyaU1 LYS 71 HB3 0.05 0.07 0.09 -0.04 1.79 1.96 2gyaU1 LYS 71 HG2 0.04 0.06 0.03 -0.04 1.46 1.55 2gyaU1 LYS 71 HG3 0.02 0.02 0.01 -0.04 1.46 1.47 2gyaU1 LYS 71 HD2 0.03 -0.18 0.02 -0.04 1.69 1.51 2gyaU1 LYS 71 HD3 0.04 0.01 0.03 -0.04 1.68 1.71 2gyaU1 LYS 71 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 2gyaU1 LYS 71 HE3 0.02 0.06 -0.01 -0.04 2.99 3.03 2gyaU1 GLY 72 H 0.01 0.33 0.23 -0.55 8.43 8.44 2gyaU1 GLY 72 HA2 0.01 0.25 -0.04 -0.51 4.01 3.72 2gyaU1 GLY 72 HA3 0.04 -0.16 0.41 -0.51 4.01 3.79 2gyaU1 PRO 73 HA 0.01 0.06 0.34 -0.51 4.44 4.34 2gyaU1 PRO 73 HB2 -0.11 0.00 -0.17 -0.04 2.28 1.96 2gyaU1 PRO 73 HB3 -0.10 0.22 -0.13 -0.04 2.02 1.97 2gyaU1 PRO 73 HG2 -0.06 0.03 0.05 -0.04 2.03 2.01 2gyaU1 PRO 73 HG3 -0.11 -0.02 0.07 -0.04 2.03 1.93 2gyaU1 PRO 73 HD2 -0.02 0.09 0.24 -0.04 3.68 3.95 2gyaU1 PRO 73 HD3 -0.03 0.14 -0.04 -0.04 3.65 3.68 2gyaU1 LYS 74 H -0.01 0.08 -0.23 -0.55 8.42 7.70 2gyaU1 LYS 74 HA -0.01 -0.03 0.34 -0.75 4.32 3.88 2gyaU1 LYS 74 HB2 0.00 0.10 -0.00 -0.04 1.87 1.93 2gyaU1 LYS 74 HB3 -0.00 -0.03 -0.04 -0.04 1.79 1.68 2gyaU1 LYS 74 HG2 -0.02 -0.03 0.03 -0.04 1.46 1.40 2gyaU1 LYS 74 HG3 -0.02 -0.04 0.11 -0.04 1.46 1.47 2gyaU1 LYS 74 HD2 -0.01 0.11 -0.10 -0.04 1.69 1.65 2gyaU1 LYS 74 HD3 -0.01 -0.01 -0.06 -0.04 1.68 1.56 2gyaU1 LYS 74 HE2 -0.01 -0.03 -0.06 -0.04 2.99 2.85 2gyaU1 LYS 74 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.93 2gyaU1 ASN 75 H 0.01 0.10 0.10 -0.55 8.53 8.19 2gyaU1 ASN 75 HA 0.03 0.17 0.89 -0.75 4.76 5.09 2gyaU1 ASN 75 HB2 0.02 0.01 0.15 -0.04 2.88 3.02 2gyaU1 ASN 75 HB3 0.03 0.00 -0.26 -0.04 2.79 2.52 2gyaU1 ASN 75 HD21 0.01 0.09 0.11 -0.04 7.03 7.19 2gyaU1 ASN 75 HD22 0.02 -0.00 0.06 -0.04 7.74 7.77 2gyaU1 ARG 76 H 0.01 0.19 -0.01 -0.55 8.46 8.10 2gyaU1 ARG 76 HA 0.00 0.07 0.35 -0.75 4.34 4.02 2gyaU1 ARG 76 HB2 -0.07 0.07 0.07 -0.04 1.90 1.92 2gyaU1 ARG 76 HB3 -0.06 -0.12 0.17 -0.04 1.80 1.75 2gyaU1 ARG 76 HG2 -0.02 0.08 -0.20 -0.04 1.67 1.48 2gyaU1 ARG 76 HG3 -0.07 0.06 -0.15 -0.04 1.67 1.46 2gyaU1 ARG 76 HD2 -0.02 0.01 -0.03 -0.04 3.22 3.13 2gyaU1 ARG 76 HD3 -0.01 -0.03 -0.18 -0.04 3.22 2.97 2gyaU1 LYS 77 H -0.00 0.22 0.08 -0.55 8.42 8.16 2gyaU1 LYS 77 HA 0.12 0.12 1.00 -0.75 4.32 4.80 2gyaU1 LYS 77 HB2 0.03 -0.01 0.12 -0.04 1.87 1.97 2gyaU1 LYS 77 HB3 0.07 -0.02 -0.02 -0.04 1.79 1.78 2gyaU1 LYS 77 HG2 0.06 0.06 -0.06 -0.04 1.46 1.48 2gyaU1 LYS 77 HG3 0.03 -0.00 -0.30 -0.04 1.46 1.15 2gyaU1 LYS 77 HD2 0.02 0.00 -0.04 -0.04 1.69 1.63 2gyaU1 LYS 77 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.62 2gyaU1 LYS 77 HE2 0.04 0.00 -0.03 -0.04 2.99 2.96 2gyaU1 LYS 77 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 2gyaU1 PHE 78 H 0.33 0.07 -0.03 -0.55 8.34 8.16 2gyaU1 PHE 78 HA -0.34 0.00 0.26 -0.75 4.62 3.79 2gyaU1 PHE 78 HB2 -0.23 -0.01 -0.03 -0.04 3.15 2.85 2gyaU1 PHE 78 HB3 -0.18 0.10 -0.25 -0.04 3.06 2.69 2gyaU1 PHE 78 HD2 -1.60 0.08 -0.06 -0.04 7.28 5.66 2gyaU1 PHE 78 HE2 -0.43 0.02 -0.08 -0.04 7.38 6.84 2gyaU1 PHE 78 HZ -0.23 -0.07 -0.11 -0.04 7.32 6.87 2gyaU1 ILE 79 H -2.66 0.12 0.04 -0.55 8.25 5.20 2gyaU1 ILE 79 HA -0.79 0.01 0.34 -0.75 4.18 2.99 2gyaU1 ILE 79 HB -0.14 0.38 -0.03 -0.04 1.89 2.06 2gyaU1 ILE 79 HG12 -0.08 0.05 0.18 -0.04 1.49 1.60 2gyaU1 ILE 79 HG13 0.32 0.02 0.08 -0.04 1.21 1.59 2gyaU1 ILE 79 HG23 0.20 -0.06 -0.25 -0.04 0.93 0.78 2gyaU1 ILE 79 HD13 -0.08 -0.11 0.11 -0.04 0.88 0.75 2gyaU1 SER 80 H -0.47 0.22 0.04 -0.55 8.46 7.70 2gyaU1 SER 80 HA -0.34 0.36 0.52 -0.75 4.49 4.28 2gyaU1 SER 80 HB2 -0.21 0.08 -0.14 -0.04 3.95 3.64 2gyaU1 SER 80 HB3 -0.12 0.06 -0.12 -0.04 3.93 3.71 2gyaU1 ILE 81 H -0.03 0.09 -0.01 -0.55 8.25 7.75 2gyaU1 ILE 81 HA 0.02 0.04 0.44 -0.75 4.18 3.92 2gyaU1 ILE 81 HB 0.01 -0.33 0.08 -0.04 1.89 1.60 2gyaU1 ILE 81 HG12 0.03 -0.18 0.09 -0.04 1.49 1.38 2gyaU1 ILE 81 HG13 0.04 0.10 -0.01 -0.04 1.21 1.30 2gyaU1 ILE 81 HG23 0.01 0.08 -0.09 -0.04 0.93 0.89 2gyaU1 ILE 81 HD13 0.08 -0.01 -0.25 -0.04 0.88 0.66 2gyaU1 GLU 82 H -0.00 -0.21 0.02 -0.55 8.60 7.86 2gyaU1 GLU 82 HA -0.02 0.16 0.46 -0.75 4.29 4.14 2gyaU1 GLU 82 HB2 -0.00 -0.04 -0.04 -0.04 2.09 1.96 2gyaU1 GLU 82 HB3 -0.00 0.04 0.03 -0.04 1.99 2.02 2gyaU1 GLU 82 HG2 -0.02 0.09 0.11 -0.04 2.34 2.49 2gyaU1 GLU 82 HG3 -0.01 -0.05 -0.64 -0.04 2.34 1.60 2gyaU1 ALA 83 H 0.01 0.01 -0.00 -0.55 8.40 7.87 2gyaU1 ALA 83 HA 0.01 0.14 0.62 -0.75 4.34 4.36 2gyaU1 ALA 83 HB3 0.01 0.05 0.04 -0.04 1.41 1.47 2gyaU1 GLU 84 H 0.02 0.10 -0.03 -0.55 8.60 8.14 2gyaU1 GLU 84 HA 0.02 0.08 0.30 -0.75 4.29 3.94 2gyaU1 GLU 84 HB2 0.03 0.10 0.12 -0.04 2.09 2.30 2gyaU1 GLU 84 HB3 0.02 -0.15 0.11 -0.04 1.99 1.94 2gyaU1 GLU 84 HG2 0.05 0.04 0.03 -0.04 2.34 2.42 2gyaU1 GLU 84 HG3 0.04 -0.03 0.05 -0.04 2.34 2.36