============================================================================= 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. PHE 6 1.000 32.558 34.988 20.319 -99.200 -91.000 HIS 31 0.900 13.678 23.984 20.186 -99.200 -91.000 TYR 35 0.840 23.245 27.326 25.594 -99.200 -91.000 HIS 52 0.900 30.666 36.153 30.455 -99.200 -91.000 HIS 70 0.900 27.770 17.377 27.897 -99.200 -91.000 HIS 85 0.900 40.712 27.088 11.762 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gm1A17 LYS 9 H 0.00 0.03 0.08 -0.55 8.42 7.98 1gm1A17 LYS 9 HA 0.00 -0.06 0.20 -0.75 4.32 3.71 1gm1A17 LYS 9 HB2 -0.00 -0.03 0.03 -0.04 1.87 1.83 1gm1A17 LYS 9 HB3 0.00 -0.03 -0.09 -0.04 1.79 1.63 1gm1A17 LYS 9 HG2 -0.00 -0.02 0.00 -0.04 1.46 1.40 1gm1A17 LYS 9 HG3 0.00 -0.01 0.03 -0.04 1.46 1.44 1gm1A17 LYS 9 HD2 0.00 0.02 0.03 -0.04 1.69 1.71 1gm1A17 LYS 9 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.64 1gm1A17 LYS 9 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 1gm1A17 LYS 9 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 1gm1A17 PRO 10 HA 0.02 0.05 0.40 -0.51 4.44 4.40 1gm1A17 PRO 10 HB2 0.02 -0.04 -0.14 -0.04 2.28 2.08 1gm1A17 PRO 10 HB3 0.03 0.25 -0.10 -0.04 2.02 2.16 1gm1A17 PRO 10 HG2 0.00 -0.10 0.04 -0.04 2.03 1.93 1gm1A17 PRO 10 HG3 0.00 0.07 -0.01 -0.04 2.03 2.05 1gm1A17 PRO 10 HD2 0.00 0.10 0.15 -0.04 3.68 3.89 1gm1A17 PRO 10 HD3 0.00 0.04 0.09 -0.04 3.65 3.74 1gm1A17 GLY 11 H 0.04 0.35 0.21 -0.55 8.43 8.48 1gm1A17 GLY 11 HA2 0.02 0.13 0.78 -0.51 4.01 4.43 1gm1A17 GLY 11 HA3 0.03 0.04 0.37 -0.51 4.01 3.94 1gm1A17 ASP 12 H 0.06 0.08 0.24 -0.55 8.40 8.23 1gm1A17 ASP 12 HA 0.04 0.14 0.74 -0.75 4.63 4.80 1gm1A17 ASP 12 HB2 0.04 0.10 0.05 -0.04 2.71 2.86 1gm1A17 ASP 12 HB3 0.10 -0.06 0.13 -0.04 2.70 2.82 1gm1A17 THR 13 H 0.04 0.16 0.22 -0.55 8.28 8.16 1gm1A17 THR 13 HA -0.06 0.23 1.12 -0.75 4.39 4.93 1gm1A17 THR 13 HB -0.06 -0.02 0.04 -0.04 4.32 4.24 1gm1A17 THR 13 HG23 -0.05 0.01 -0.08 -0.04 1.22 1.06 1gm1A17 PHE 14 H -0.35 0.68 0.35 -0.55 8.34 8.48 1gm1A17 PHE 14 HA -0.01 0.08 0.62 -0.75 4.62 4.57 1gm1A17 PHE 14 HB2 -0.00 0.02 -0.02 -0.04 3.15 3.11 1gm1A17 PHE 14 HB3 -0.00 0.10 -0.09 -0.04 3.06 3.03 1gm1A17 PHE 14 HD2 0.00 0.02 -0.35 -0.04 7.28 6.91 1gm1A17 PHE 14 HE2 0.02 -0.07 -0.27 -0.04 7.38 7.02 1gm1A17 PHE 14 HZ 0.03 -0.05 -0.24 -0.04 7.32 7.03 1gm1A17 GLU 15 H 0.10 0.20 0.15 -0.55 8.60 8.50 1gm1A17 GLU 15 HA -0.02 0.16 1.04 -0.75 4.29 4.71 1gm1A17 GLU 15 HB2 -0.00 -0.01 0.09 -0.04 2.09 2.13 1gm1A17 GLU 15 HB3 -0.03 0.08 0.05 -0.04 1.99 2.05 1gm1A17 GLU 15 HG2 -0.03 0.02 -0.00 -0.04 2.34 2.29 1gm1A17 GLU 15 HG3 -0.02 -0.02 -0.06 -0.04 2.34 2.20 1gm1A17 VAL 16 H 0.02 0.58 0.14 -0.55 8.24 8.43 1gm1A17 VAL 16 HA 0.08 0.16 0.84 -0.75 4.13 4.46 1gm1A17 VAL 16 HB 0.10 -0.02 0.04 -0.04 2.12 2.19 1gm1A17 VAL 16 HG13 0.08 -0.01 -0.01 -0.04 0.97 0.98 1gm1A17 VAL 16 HG23 0.28 0.01 -0.23 -0.04 0.95 0.97 1gm1A17 GLU 17 H 0.00 0.29 -0.07 -0.55 8.60 8.28 1gm1A17 GLU 17 HA 0.04 0.23 0.89 -0.75 4.29 4.70 1gm1A17 GLU 17 HB2 -0.07 0.02 0.17 -0.04 2.09 2.17 1gm1A17 GLU 17 HB3 -0.06 0.01 0.04 -0.04 1.99 1.93 1gm1A17 GLU 17 HG2 -0.78 -0.02 -0.05 -0.04 2.34 1.44 1gm1A17 GLU 17 HG3 -0.26 -0.02 -0.08 -0.04 2.34 1.94 1gm1A17 LEU 18 H 0.07 0.54 0.05 -0.55 8.37 8.47 1gm1A17 LEU 18 HA 0.03 0.20 0.88 -0.75 4.35 4.71 1gm1A17 LEU 18 HB2 0.03 0.04 0.07 -0.04 1.64 1.74 1gm1A17 LEU 18 HB3 0.04 -0.01 -0.13 -0.04 1.64 1.50 1gm1A17 LEU 18 HG 0.05 0.03 -0.05 -0.04 1.64 1.63 1gm1A17 LEU 18 HD13 0.03 0.02 -0.29 -0.04 0.93 0.65 1gm1A17 LEU 18 HD23 0.04 -0.01 -0.23 -0.04 0.89 0.66 1gm1A17 ALA 19 H 0.03 0.21 0.18 -0.55 8.40 8.27 1gm1A17 ALA 19 HA 0.03 0.24 1.04 -0.75 4.34 4.90 1gm1A17 ALA 19 HB3 0.02 0.01 0.03 -0.04 1.41 1.43 1gm1A17 LYS 20 H 0.02 0.77 0.30 -0.55 8.42 8.96 1gm1A17 LYS 20 HA 0.02 -0.03 0.53 -0.75 4.32 4.09 1gm1A17 LYS 20 HB2 0.01 0.10 0.06 -0.04 1.87 2.00 1gm1A17 LYS 20 HB3 0.01 0.03 0.12 -0.04 1.79 1.91 1gm1A17 LYS 20 HG2 0.01 -0.12 -0.48 -0.04 1.46 0.83 1gm1A17 LYS 20 HG3 0.01 -0.12 -0.42 -0.04 1.46 0.90 1gm1A17 LYS 20 HD2 0.01 -0.00 -0.17 -0.04 1.69 1.48 1gm1A17 LYS 20 HD3 0.01 0.04 -0.41 -0.04 1.68 1.28 1gm1A17 LYS 20 HE2 0.01 -0.14 -0.11 -0.04 2.99 2.70 1gm1A17 LYS 20 HE3 0.01 0.28 -0.16 -0.04 2.99 3.08 1gm1A17 THR 21 H 0.01 0.22 0.32 -0.55 8.28 8.29 1gm1A17 THR 21 HA 0.01 0.10 0.76 -0.75 4.39 4.50 1gm1A17 THR 21 HB 0.01 0.03 0.07 -0.04 4.32 4.39 1gm1A17 THR 21 HG23 0.01 0.05 0.02 -0.04 1.22 1.26 1gm1A17 ASP 22 H 0.01 0.23 0.20 -0.55 8.40 8.28 1gm1A17 ASP 22 HA 0.01 0.05 0.34 -0.75 4.63 4.27 1gm1A17 ASP 22 HB2 0.01 -0.03 -0.14 -0.04 2.71 2.51 1gm1A17 ASP 22 HB3 0.01 0.10 -0.05 -0.04 2.70 2.72 1gm1A17 GLY 23 H 0.01 0.07 -0.86 -0.55 8.43 7.10 1gm1A17 GLY 23 HA2 0.01 0.18 0.80 -0.51 4.01 4.49 1gm1A17 GLY 23 HA3 0.01 0.03 0.19 -0.51 4.01 3.73 1gm1A17 SER 24 H 0.01 0.61 -0.02 -0.55 8.46 8.51 1gm1A17 SER 24 HA 0.01 0.13 0.94 -0.75 4.49 4.82 1gm1A17 SER 24 HB2 0.01 0.13 0.00 -0.04 3.95 4.05 1gm1A17 SER 24 HB3 0.01 -0.20 -0.09 -0.04 3.93 3.61 1gm1A17 LEU 25 H 0.01 0.26 0.16 -0.55 8.37 8.25 1gm1A17 LEU 25 HA 0.02 0.09 0.83 -0.75 4.35 4.54 1gm1A17 LEU 25 HB2 0.01 -0.04 0.15 -0.04 1.64 1.73 1gm1A17 LEU 25 HB3 0.02 -0.02 -0.02 -0.04 1.64 1.58 1gm1A17 LEU 25 HG 0.01 0.08 -0.01 -0.04 1.64 1.68 1gm1A17 LEU 25 HD13 0.01 0.03 -0.01 -0.04 0.93 0.92 1gm1A17 LEU 25 HD23 0.02 0.00 -0.06 -0.04 0.89 0.81 1gm1A17 GLY 26 H 0.01 0.10 0.12 -0.55 8.43 8.12 1gm1A17 GLY 26 HA2 0.01 0.03 0.86 -0.51 4.01 4.40 1gm1A17 GLY 26 HA3 0.01 0.16 0.28 -0.51 4.01 3.95 1gm1A17 ILE 27 H 0.01 0.01 0.15 -0.55 8.25 7.88 1gm1A17 ILE 27 HA 0.02 0.18 0.50 -0.75 4.18 4.13 1gm1A17 ILE 27 HB 0.01 0.03 -0.10 -0.04 1.89 1.79 1gm1A17 ILE 27 HG12 0.01 -0.19 0.12 -0.04 1.49 1.39 1gm1A17 ILE 27 HG13 0.01 0.06 0.09 -0.04 1.21 1.34 1gm1A17 ILE 27 HG23 0.02 -0.01 -0.23 -0.04 0.93 0.67 1gm1A17 ILE 27 HD13 0.01 0.04 -0.06 -0.04 0.88 0.82 1gm1A17 SER 28 H 0.02 0.46 0.24 -0.55 8.46 8.63 1gm1A17 SER 28 HA 0.03 0.09 0.29 -0.75 4.49 4.14 1gm1A17 SER 28 HB2 0.02 -0.04 0.12 -0.04 3.95 4.00 1gm1A17 SER 28 HB3 0.03 0.04 0.02 -0.04 3.93 3.99 1gm1A17 VAL 29 H 0.02 0.16 0.05 -0.55 8.24 7.92 1gm1A17 VAL 29 HA 0.01 0.17 1.00 -0.75 4.13 4.56 1gm1A17 VAL 29 HB -0.08 0.09 0.11 -0.04 2.12 2.20 1gm1A17 VAL 29 HG13 -0.02 -0.02 -0.16 -0.04 0.97 0.74 1gm1A17 VAL 29 HG23 -0.10 -0.01 -0.12 -0.04 0.95 0.68 1gm1A17 THR 30 H -0.00 0.71 0.42 -0.55 8.28 8.86 1gm1A17 THR 30 HA 0.05 0.12 0.55 -0.75 4.39 4.37 1gm1A17 THR 30 HB 0.09 0.06 -0.14 -0.04 4.32 4.29 1gm1A17 THR 30 HG23 0.11 0.02 -0.21 -0.04 1.22 1.10 1gm1A17 GLY 31 H 0.14 0.10 0.14 -0.55 8.43 8.27 1gm1A17 GLY 31 HA2 0.10 0.28 0.87 -0.51 4.01 4.76 1gm1A17 GLY 31 HA3 0.12 -0.01 0.34 -0.51 4.01 3.95 1gm1A17 GLY 32 H 0.04 0.47 0.24 -0.55 8.43 8.62 1gm1A17 GLY 32 HA2 0.04 -0.09 0.34 -0.51 4.01 3.79 1gm1A17 GLY 32 HA3 -0.02 0.22 0.13 -0.51 4.01 3.82 1gm1A17 VAL 33 H 0.00 0.40 0.18 -0.55 8.24 8.28 1gm1A17 VAL 33 HA -0.02 0.10 0.54 -0.75 4.13 3.99 1gm1A17 VAL 33 HB -0.02 0.05 -0.18 -0.04 2.12 1.92 1gm1A17 VAL 33 HG13 -0.01 0.01 -0.08 -0.04 0.97 0.85 1gm1A17 VAL 33 HG23 -0.05 0.02 0.04 -0.04 0.95 0.92 1gm1A17 ASN 34 H 0.01 -0.03 0.00 -0.55 8.53 7.96 1gm1A17 ASN 34 HA -0.01 0.30 0.77 -0.75 4.76 5.06 1gm1A17 ASN 34 HB2 -0.01 0.00 0.03 -0.04 2.88 2.87 1gm1A17 ASN 34 HB3 0.01 -0.09 0.04 -0.04 2.79 2.71 1gm1A17 ASN 34 HD21 0.00 -0.06 0.02 -0.04 7.03 6.95 1gm1A17 ASN 34 HD22 -0.00 0.02 0.03 -0.04 7.74 7.76 1gm1A17 THR 35 H 0.03 0.01 -0.70 -0.55 8.28 7.07 1gm1A17 THR 35 HA 0.04 0.11 0.46 -0.75 4.39 4.25 1gm1A17 THR 35 HB 0.07 0.06 -0.20 -0.04 4.32 4.22 1gm1A17 THR 35 HG23 0.11 0.01 -0.05 -0.04 1.22 1.24 1gm1A17 SER 36 H 0.04 0.10 0.07 -0.55 8.46 8.12 1gm1A17 SER 36 HA 0.03 0.26 0.40 -0.75 4.49 4.42 1gm1A17 SER 36 HB2 0.02 0.04 0.17 -0.04 3.95 4.14 1gm1A17 SER 36 HB3 0.02 0.03 0.10 -0.04 3.93 4.03 1gm1A17 VAL 37 H 0.06 0.57 -0.54 -0.55 8.24 7.78 1gm1A17 VAL 37 HA 0.04 0.15 0.71 -0.75 4.13 4.27 1gm1A17 VAL 37 HB 0.21 -0.15 0.16 -0.04 2.12 2.30 1gm1A17 VAL 37 HG13 0.18 0.01 -0.04 -0.04 0.97 1.08 1gm1A17 VAL 37 HG23 0.11 -0.04 -0.06 -0.04 0.95 0.92 1gm1A17 ARG 38 H 0.08 0.06 0.10 -0.55 8.46 8.14 1gm1A17 ARG 38 HA 0.06 0.15 0.39 -0.75 4.34 4.19 1gm1A17 ARG 38 HB2 0.09 -0.11 0.14 -0.04 1.90 1.98 1gm1A17 ARG 38 HB3 0.07 0.06 0.01 -0.04 1.80 1.90 1gm1A17 ARG 38 HG2 0.02 0.06 -0.00 -0.04 1.67 1.71 1gm1A17 ARG 38 HG3 0.01 -0.05 0.06 -0.04 1.67 1.65 1gm1A17 ARG 38 HD2 0.02 0.02 0.00 -0.04 3.22 3.22 1gm1A17 ARG 38 HD3 -0.00 0.02 0.00 -0.04 3.22 3.20 1gm1A17 HIS 39 H 0.17 -0.16 0.04 -0.55 8.41 7.92 1gm1A17 HIS 39 HA 0.03 0.27 0.92 -0.75 4.63 5.10 1gm1A17 HIS 39 HB2 0.03 -0.03 -0.12 -0.04 3.26 3.11 1gm1A17 HIS 39 HB3 0.04 -0.04 0.00 -0.04 3.20 3.16 1gm1A17 HIS 39 HD2 0.01 -0.01 -0.07 -0.04 6.97 6.86 1gm1A17 HIS 39 HE1 0.01 -0.01 0.02 -0.04 7.75 7.73 1gm1A17 GLY 40 H 0.15 -0.13 0.01 -0.55 8.43 7.91 1gm1A17 GLY 40 HA2 -0.01 0.12 0.60 -0.51 4.01 4.20 1gm1A17 GLY 40 HA3 0.02 0.23 0.36 -0.51 4.01 4.11 1gm1A17 GLY 41 H 0.07 0.23 0.20 -0.55 8.43 8.39 1gm1A17 GLY 41 HA2 -0.31 0.03 0.29 -0.51 4.01 3.51 1gm1A17 GLY 41 HA3 -0.16 0.21 0.69 -0.51 4.01 4.24 1gm1A17 ILE 42 H -0.33 0.30 0.19 -0.55 8.25 7.86 1gm1A17 ILE 42 HA -0.16 0.20 0.93 -0.75 4.18 4.39 1gm1A17 ILE 42 HB -0.17 0.04 0.20 -0.04 1.89 1.92 1gm1A17 ILE 42 HG12 -0.12 -0.02 -0.11 -0.04 1.49 1.20 1gm1A17 ILE 42 HG13 -0.10 -0.01 -0.05 -0.04 1.21 1.00 1gm1A17 ILE 42 HG23 -0.13 0.00 -0.10 -0.04 0.93 0.66 1gm1A17 ILE 42 HD13 -0.11 0.01 -0.37 -0.04 0.88 0.36 1gm1A17 TYR 43 H 0.02 0.77 0.34 -0.55 8.29 8.87 1gm1A17 TYR 43 HA -0.00 0.31 1.00 -0.75 4.56 5.11 1gm1A17 TYR 43 HB2 0.00 -0.08 -0.14 -0.04 3.06 2.81 1gm1A17 TYR 43 HB3 0.01 0.08 -0.10 -0.04 2.98 2.94 1gm1A17 TYR 43 HD2 0.01 0.10 -0.28 -0.04 7.15 6.93 1gm1A17 TYR 43 HE2 0.02 -0.04 -0.06 -0.04 6.85 6.72 1gm1A17 VAL 44 H 0.16 0.69 0.25 -0.55 8.24 8.80 1gm1A17 VAL 44 HA 0.05 0.06 0.77 -0.75 4.13 4.26 1gm1A17 VAL 44 HB 0.10 -0.06 0.27 -0.04 2.12 2.38 1gm1A17 VAL 44 HG13 0.03 -0.00 -0.36 -0.04 0.97 0.60 1gm1A17 VAL 44 HG23 0.07 0.02 -0.09 -0.04 0.95 0.91 1gm1A17 LYS 45 H 0.04 0.57 0.43 -0.55 8.42 8.91 1gm1A17 LYS 45 HA 0.03 0.13 0.93 -0.75 4.32 4.65 1gm1A17 LYS 45 HB2 0.03 -0.00 0.02 -0.04 1.87 1.87 1gm1A17 LYS 45 HB3 0.05 -0.06 -0.10 -0.04 1.79 1.64 1gm1A17 LYS 45 HG2 0.05 0.03 -0.45 -0.04 1.46 1.05 1gm1A17 LYS 45 HG3 0.03 0.00 -0.15 -0.04 1.46 1.30 1gm1A17 LYS 45 HD2 0.03 -0.01 -0.10 -0.04 1.69 1.57 1gm1A17 LYS 45 HD3 0.06 -0.05 -0.10 -0.04 1.68 1.55 1gm1A17 LYS 45 HE2 0.07 0.09 -0.05 -0.04 2.99 3.06 1gm1A17 LYS 45 HE3 0.04 -0.03 -0.08 -0.04 2.99 2.87 1gm1A17 ALA 46 H 0.02 0.47 0.31 -0.55 8.40 8.65 1gm1A17 ALA 46 HA -0.02 0.10 0.48 -0.75 4.34 4.15 1gm1A17 ALA 46 HB3 -0.00 0.04 -0.08 -0.04 1.41 1.33 1gm1A17 ILE 47 H -0.02 0.25 0.10 -0.55 8.25 8.03 1gm1A17 ILE 47 HA 0.00 0.26 0.97 -0.75 4.18 4.66 1gm1A17 ILE 47 HB -0.02 -0.08 -0.15 -0.04 1.89 1.60 1gm1A17 ILE 47 HG12 0.01 0.09 -0.19 -0.04 1.49 1.37 1gm1A17 ILE 47 HG13 0.01 0.02 0.05 -0.04 1.21 1.24 1gm1A17 ILE 47 HG23 -0.02 0.03 -0.09 -0.04 0.93 0.80 1gm1A17 ILE 47 HD13 0.03 -0.03 -0.18 -0.04 0.88 0.65 1gm1A17 ILE 48 H 0.01 0.51 0.04 -0.55 8.25 8.25 1gm1A17 ILE 48 HA 0.00 0.15 0.52 -0.75 4.18 4.10 1gm1A17 ILE 48 HB 0.01 -0.21 -0.00 -0.04 1.89 1.64 1gm1A17 ILE 48 HG12 0.01 -0.00 -0.58 -0.04 1.49 0.88 1gm1A17 ILE 48 HG13 0.01 -0.02 -0.19 -0.04 1.21 0.97 1gm1A17 ILE 48 HG23 0.01 0.07 -0.13 -0.04 0.93 0.84 1gm1A17 ILE 48 HD13 0.01 0.03 -0.23 -0.04 0.88 0.65 1gm1A17 PRO 49 HA 0.00 0.00 0.37 -0.51 4.44 4.31 1gm1A17 PRO 49 HB2 0.00 0.02 0.08 -0.04 2.28 2.34 1gm1A17 PRO 49 HB3 0.00 0.04 0.06 -0.04 2.02 2.08 1gm1A17 PRO 49 HG2 -0.00 0.04 0.08 -0.04 2.03 2.11 1gm1A17 PRO 49 HG3 -0.00 0.07 0.07 -0.04 2.03 2.12 1gm1A17 PRO 49 HD2 0.00 0.08 0.22 -0.04 3.68 3.94 1gm1A17 PRO 49 HD3 -0.00 0.34 0.32 -0.04 3.65 4.27 1gm1A17 LYS 50 H 0.00 0.15 0.16 -0.55 8.42 8.18 1gm1A17 LYS 50 HA 0.00 0.03 0.30 -0.75 4.32 3.90 1gm1A17 LYS 50 HB2 0.00 0.17 0.23 -0.04 1.87 2.23 1gm1A17 LYS 50 HB3 0.00 -0.02 0.16 -0.04 1.79 1.89 1gm1A17 LYS 50 HG2 0.00 -0.00 -0.02 -0.04 1.46 1.41 1gm1A17 LYS 50 HG3 0.00 -0.05 -0.36 -0.04 1.46 1.01 1gm1A17 LYS 50 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 1gm1A17 LYS 50 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.59 1gm1A17 LYS 50 HE2 0.00 0.00 -0.08 -0.04 2.99 2.88 1gm1A17 LYS 50 HE3 0.00 0.03 -0.03 -0.04 2.99 2.95 1gm1A17 GLY 51 H 0.01 0.34 -0.18 -0.55 8.43 8.05 1gm1A17 GLY 51 HA2 0.01 -0.08 0.10 -0.51 4.01 3.53 1gm1A17 GLY 51 HA3 0.01 0.18 0.39 -0.51 4.01 4.08 1gm1A17 ALA 52 H 0.01 0.35 0.26 -0.55 8.40 8.48 1gm1A17 ALA 52 HA 0.02 0.08 0.52 -0.75 4.34 4.20 1gm1A17 ALA 52 HB3 0.02 -0.05 0.27 -0.04 1.41 1.61 1gm1A17 ALA 53 H 0.02 0.78 0.13 -0.55 8.40 8.79 1gm1A17 ALA 53 HA 0.04 0.00 0.43 -0.75 4.34 4.06 1gm1A17 ALA 53 HB3 0.04 -0.02 -0.08 -0.04 1.41 1.30 1gm1A17 GLU 54 H 0.02 0.11 -0.14 -0.55 8.60 8.04 1gm1A17 GLU 54 HA 0.01 0.05 0.39 -0.75 4.29 3.98 1gm1A17 GLU 54 HB2 0.01 0.02 0.07 -0.04 2.09 2.16 1gm1A17 GLU 54 HB3 0.01 0.07 0.12 -0.04 1.99 2.14 1gm1A17 GLU 54 HG2 0.00 0.02 -0.17 -0.04 2.34 2.15 1gm1A17 GLU 54 HG3 0.00 0.02 -0.55 -0.04 2.34 1.77 1gm1A17 SER 55 H 0.01 0.61 -0.17 -0.55 8.46 8.37 1gm1A17 SER 55 HA 0.01 0.01 0.15 -0.75 4.49 3.90 1gm1A17 SER 55 HB2 0.01 0.03 0.00 -0.04 3.95 3.95 1gm1A17 SER 55 HB3 0.01 0.05 0.02 -0.04 3.93 3.97 1gm1A17 ASP 56 H 0.01 0.25 -0.40 -0.55 8.40 7.72 1gm1A17 ASP 56 HA 0.00 0.04 0.53 -0.75 4.63 4.44 1gm1A17 ASP 56 HB2 0.02 0.14 0.17 -0.04 2.71 3.00 1gm1A17 ASP 56 HB3 0.02 -0.02 0.23 -0.04 2.70 2.89 1gm1A17 GLY 57 H 0.01 0.28 0.04 -0.55 8.43 8.21 1gm1A17 GLY 57 HA2 -0.01 0.18 0.72 -0.51 4.01 4.39 1gm1A17 GLY 57 HA3 0.01 0.14 0.29 -0.51 4.01 3.93 1gm1A17 ARG 58 H -0.07 0.06 -0.17 -0.55 8.46 7.73 1gm1A17 ARG 58 HA -0.36 0.13 0.59 -0.75 4.34 3.94 1gm1A17 ARG 58 HB2 -0.12 -0.06 0.03 -0.04 1.90 1.71 1gm1A17 ARG 58 HB3 -0.96 -0.03 -0.09 -0.04 1.80 0.68 1gm1A17 ARG 58 HG2 -0.41 0.02 -0.01 -0.04 1.67 1.23 1gm1A17 ARG 58 HG3 -0.17 0.04 -0.08 -0.04 1.67 1.42 1gm1A17 ARG 58 HD2 -0.03 -0.03 -0.07 -0.04 3.22 3.04 1gm1A17 ARG 58 HD3 -0.08 0.02 -0.02 -0.04 3.22 3.09 1gm1A17 ILE 59 H 0.03 0.04 -0.12 -0.55 8.25 7.65 1gm1A17 ILE 59 HA 0.28 0.06 0.53 -0.75 4.18 4.31 1gm1A17 ILE 59 HB 0.09 0.08 -0.02 -0.04 1.89 2.00 1gm1A17 ILE 59 HG12 0.35 0.03 -0.15 -0.04 1.49 1.68 1gm1A17 ILE 59 HG13 0.25 -0.07 -0.10 -0.04 1.21 1.25 1gm1A17 ILE 59 HG23 0.11 -0.02 -0.22 -0.04 0.93 0.77 1gm1A17 ILE 59 HD13 0.11 -0.01 -0.08 -0.04 0.88 0.85 1gm1A17 HIS 60 H 0.22 0.19 0.13 -0.55 8.41 8.41 1gm1A17 HIS 60 HA 0.03 0.13 0.57 -0.75 4.63 4.60 1gm1A17 HIS 60 HB2 0.00 0.16 -0.23 -0.04 3.26 3.15 1gm1A17 HIS 60 HB3 0.04 -0.02 -0.07 -0.04 3.20 3.11 1gm1A17 HIS 60 HD2 -0.00 0.05 0.01 -0.04 6.97 6.99 1gm1A17 HIS 60 HE1 0.01 -0.01 0.03 -0.04 7.75 7.73 1gm1A17 LYS 61 H -0.49 0.16 0.04 -0.55 8.42 7.57 1gm1A17 LYS 61 HA 0.01 0.00 0.34 -0.75 4.32 3.92 1gm1A17 LYS 61 HB2 -0.16 -0.04 0.01 -0.04 1.87 1.64 1gm1A17 LYS 61 HB3 -0.30 -0.01 0.12 -0.04 1.79 1.56 1gm1A17 LYS 61 HG2 0.00 -0.02 -0.19 -0.04 1.46 1.21 1gm1A17 LYS 61 HG3 -0.01 0.13 -0.02 -0.04 1.46 1.52 1gm1A17 LYS 61 HD2 -0.02 -0.00 0.03 -0.04 1.69 1.66 1gm1A17 LYS 61 HD3 -0.05 0.02 0.06 -0.04 1.68 1.66 1gm1A17 LYS 61 HE2 -0.12 -0.04 0.02 -0.04 2.99 2.82 1gm1A17 LYS 61 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.93 1gm1A17 GLY 62 H 0.08 0.67 0.35 -0.55 8.43 8.98 1gm1A17 GLY 62 HA2 0.08 0.12 0.68 -0.51 4.01 4.39 1gm1A17 GLY 62 HA3 0.05 -0.00 0.38 -0.51 4.01 3.93 1gm1A17 ASP 63 H 0.17 0.34 0.02 -0.55 8.40 8.38 1gm1A17 ASP 63 HA 0.17 0.08 0.77 -0.75 4.63 4.89 1gm1A17 ASP 63 HB2 0.19 0.00 0.16 -0.04 2.71 3.02 1gm1A17 ASP 63 HB3 0.19 0.13 0.15 -0.04 2.70 3.13 1gm1A17 ARG 64 H 0.07 0.73 0.36 -0.55 8.46 9.07 1gm1A17 ARG 64 HA -0.13 0.23 0.95 -0.75 4.34 4.64 1gm1A17 ARG 64 HB2 0.05 -0.00 -0.02 -0.04 1.90 1.89 1gm1A17 ARG 64 HB3 -0.03 -0.02 0.10 -0.04 1.80 1.81 1gm1A17 ARG 64 HG2 -0.20 0.10 -0.24 -0.04 1.67 1.29 1gm1A17 ARG 64 HG3 -0.57 -0.01 0.03 -0.04 1.67 1.08 1gm1A17 ARG 64 HD2 -0.06 -0.03 -0.04 -0.04 3.22 3.04 1gm1A17 ARG 64 HD3 -0.06 -0.01 -0.07 -0.04 3.22 3.04 1gm1A17 VAL 65 H -0.17 0.63 0.32 -0.55 8.24 8.48 1gm1A17 VAL 65 HA -0.11 0.03 0.80 -0.75 4.13 4.09 1gm1A17 VAL 65 HB -0.10 -0.01 0.06 -0.04 2.12 2.02 1gm1A17 VAL 65 HG13 -0.06 -0.01 -0.18 -0.04 0.97 0.68 1gm1A17 VAL 65 HG23 -0.05 0.01 -0.15 -0.04 0.95 0.72 1gm1A17 LEU 66 H -0.11 0.39 0.40 -0.55 8.37 8.51 1gm1A17 LEU 66 HA -0.08 0.15 0.83 -0.75 4.35 4.49 1gm1A17 LEU 66 HB2 -0.09 0.04 -0.06 -0.04 1.64 1.48 1gm1A17 LEU 66 HB3 -0.06 -0.02 -0.05 -0.04 1.64 1.46 1gm1A17 LEU 66 HG -0.12 -0.03 -0.16 -0.04 1.64 1.29 1gm1A17 LEU 66 HD13 -0.07 0.00 -0.19 -0.04 0.93 0.63 1gm1A17 LEU 66 HD23 -0.07 0.02 -0.13 -0.04 0.89 0.67 1gm1A17 ALA 67 H -0.07 0.53 0.31 -0.55 8.40 8.62 1gm1A17 ALA 67 HA -0.04 0.19 0.83 -0.75 4.34 4.56 1gm1A17 ALA 67 HB3 -0.03 -0.00 -0.40 -0.04 1.41 0.94 1gm1A17 VAL 68 H -0.02 0.65 0.16 -0.55 8.24 8.48 1gm1A17 VAL 68 HA -0.01 0.09 0.95 -0.75 4.13 4.40 1gm1A17 VAL 68 HB -0.02 0.04 0.04 -0.04 2.12 2.14 1gm1A17 VAL 68 HG13 -0.01 0.01 -0.23 -0.04 0.97 0.71 1gm1A17 VAL 68 HG23 -0.03 -0.01 -0.16 -0.04 0.95 0.70 1gm1A17 ASN 69 H 0.02 0.51 0.19 -0.55 8.53 8.71 1gm1A17 ASN 69 HA -0.00 -0.04 0.43 -0.75 4.76 4.40 1gm1A17 ASN 69 HB2 -0.02 0.01 -0.21 -0.04 2.88 2.61 1gm1A17 ASN 69 HB3 -0.02 0.11 0.12 -0.04 2.79 2.96 1gm1A17 ASN 69 HD21 -0.03 0.17 0.07 -0.04 7.03 7.20 1gm1A17 ASN 69 HD22 -0.05 -0.04 0.12 -0.04 7.74 7.72 1gm1A17 GLY 70 H 0.03 0.22 -0.28 -0.55 8.43 7.85 1gm1A17 GLY 70 HA2 0.03 0.14 0.57 -0.51 4.01 4.23 1gm1A17 GLY 70 HA3 0.03 -0.02 0.19 -0.51 4.01 3.69 1gm1A17 VAL 71 H -0.01 0.43 -0.67 -0.55 8.24 7.44 1gm1A17 VAL 71 HA -0.01 0.05 0.49 -0.75 4.13 3.90 1gm1A17 VAL 71 HB -0.01 0.09 0.11 -0.04 2.12 2.27 1gm1A17 VAL 71 HG13 -0.01 0.02 -0.05 -0.04 0.97 0.88 1gm1A17 VAL 71 HG23 -0.01 0.04 -0.04 -0.04 0.95 0.90 1gm1A17 SER 72 H -0.01 0.16 0.20 -0.55 8.46 8.25 1gm1A17 SER 72 HA -0.03 0.09 0.50 -0.75 4.49 4.30 1gm1A17 SER 72 HB2 -0.02 -0.04 0.13 -0.04 3.95 3.98 1gm1A17 SER 72 HB3 -0.02 0.02 -0.01 -0.04 3.93 3.88 1gm1A17 LEU 73 H -0.04 0.73 0.34 -0.55 8.37 8.85 1gm1A17 LEU 73 HA -0.03 0.11 0.57 -0.75 4.35 4.24 1gm1A17 LEU 73 HB2 -0.06 0.14 0.16 -0.04 1.64 1.84 1gm1A17 LEU 73 HB3 -0.06 -0.11 0.11 -0.04 1.64 1.54 1gm1A17 LEU 73 HG -0.05 0.01 -0.19 -0.04 1.64 1.37 1gm1A17 LEU 73 HD13 -0.07 0.01 -0.16 -0.04 0.93 0.67 1gm1A17 LEU 73 HD23 -0.04 0.00 -0.15 -0.04 0.89 0.67 1gm1A17 GLU 74 H -0.02 0.48 -0.39 -0.55 8.60 8.12 1gm1A17 GLU 74 HA -0.02 0.05 0.49 -0.75 4.29 4.06 1gm1A17 GLU 74 HB2 -0.01 0.02 -0.01 -0.04 2.09 2.05 1gm1A17 GLU 74 HB3 -0.01 -0.00 0.01 -0.04 1.99 1.94 1gm1A17 GLU 74 HG2 -0.01 0.10 0.05 -0.04 2.34 2.43 1gm1A17 GLU 74 HG3 -0.01 -0.02 0.10 -0.04 2.34 2.37 1gm1A17 GLY 75 H -0.02 0.20 0.21 -0.55 8.43 8.28 1gm1A17 GLY 75 HA2 -0.01 0.05 0.34 -0.51 4.01 3.88 1gm1A17 GLY 75 HA3 -0.02 0.06 0.35 -0.51 4.01 3.89 1gm1A17 ALA 76 H -0.03 0.21 -0.59 -0.55 8.40 7.45 1gm1A17 ALA 76 HA -0.01 0.05 0.17 -0.75 4.34 3.78 1gm1A17 ALA 76 HB3 -0.03 -0.01 -0.12 -0.04 1.41 1.21 1gm1A17 THR 77 H -0.00 0.12 0.17 -0.55 8.28 8.02 1gm1A17 THR 77 HA 0.02 0.01 0.79 -0.75 4.39 4.46 1gm1A17 THR 77 HB 0.04 -0.07 0.23 -0.04 4.32 4.48 1gm1A17 THR 77 HG23 0.01 0.07 0.09 -0.04 1.22 1.35 1gm1A17 HIS 78 H 0.12 0.14 0.19 -0.55 8.41 8.33 1gm1A17 HIS 78 HA -0.00 0.26 0.61 -0.75 4.63 4.75 1gm1A17 HIS 78 HB2 0.01 0.05 0.16 -0.04 3.26 3.44 1gm1A17 HIS 78 HB3 0.00 -0.06 0.14 -0.04 3.20 3.23 1gm1A17 HIS 78 HD2 0.02 -0.07 0.06 -0.04 6.97 6.93 1gm1A17 HIS 78 HE1 0.01 0.03 -0.06 -0.04 7.75 7.68 1gm1A17 LYS 79 H 0.11 0.10 0.02 -0.55 8.42 8.09 1gm1A17 LYS 79 HA 0.11 0.10 0.47 -0.75 4.32 4.25 1gm1A17 LYS 79 HB2 0.04 -0.02 0.09 -0.04 1.87 1.93 1gm1A17 LYS 79 HB3 0.03 0.08 0.02 -0.04 1.79 1.87 1gm1A17 LYS 79 HG2 0.02 -0.04 0.04 -0.04 1.46 1.45 1gm1A17 LYS 79 HG3 0.01 0.07 0.03 -0.04 1.46 1.53 1gm1A17 LYS 79 HD2 0.03 0.02 0.03 -0.04 1.69 1.73 1gm1A17 LYS 79 HD3 0.06 -0.03 -0.01 -0.04 1.68 1.67 1gm1A17 LYS 79 HE2 -0.00 0.03 -0.00 -0.04 2.99 2.98 1gm1A17 LYS 79 HE3 0.01 0.04 -0.01 -0.04 2.99 2.98 1gm1A17 GLN 80 H 0.03 -0.01 -0.45 -0.55 8.47 7.49 1gm1A17 GLN 80 HA 0.00 0.11 0.34 -0.75 4.36 4.06 1gm1A17 GLN 80 HB2 -0.00 0.06 0.06 -0.04 2.15 2.23 1gm1A17 GLN 80 HB3 -0.01 0.11 -0.09 -0.04 2.02 1.98 1gm1A17 GLN 80 HG2 0.00 -0.06 0.04 -0.04 2.40 2.34 1gm1A17 GLN 80 HG3 -0.01 0.02 0.05 -0.04 2.39 2.41 1gm1A17 GLN 80 HE21 -0.01 0.04 -0.04 -0.04 6.97 6.92 1gm1A17 GLN 80 HE22 -0.01 0.04 -0.03 -0.04 7.69 7.66 1gm1A17 ALA 81 H -0.03 0.34 -0.19 -0.55 8.40 7.97 1gm1A17 ALA 81 HA -0.03 0.07 0.36 -0.75 4.34 3.98 1gm1A17 ALA 81 HB3 -0.09 0.04 0.01 -0.04 1.41 1.33 1gm1A17 VAL 82 H 0.01 0.36 -0.29 -0.55 8.24 7.77 1gm1A17 VAL 82 HA 0.01 0.01 0.38 -0.75 4.13 3.78 1gm1A17 VAL 82 HB 0.09 0.02 0.11 -0.04 2.12 2.30 1gm1A17 VAL 82 HG13 0.05 0.00 -0.10 -0.04 0.97 0.89 1gm1A17 VAL 82 HG23 0.10 0.02 -0.04 -0.04 0.95 0.99 1gm1A17 GLU 83 H 0.02 0.69 -0.01 -0.55 8.60 8.75 1gm1A17 GLU 83 HA 0.01 0.02 0.41 -0.75 4.29 3.98 1gm1A17 GLU 83 HB2 0.01 0.08 0.12 -0.04 2.09 2.27 1gm1A17 GLU 83 HB3 0.00 -0.01 0.02 -0.04 1.99 1.97 1gm1A17 GLU 83 HG2 0.01 -0.02 0.03 -0.04 2.34 2.32 1gm1A17 GLU 83 HG3 0.02 0.02 0.09 -0.04 2.34 2.43 1gm1A17 THR 84 H -0.00 0.43 -0.29 -0.55 8.28 7.86 1gm1A17 THR 84 HA -0.01 0.07 0.44 -0.75 4.39 4.13 1gm1A17 THR 84 HB -0.02 0.01 0.12 -0.04 4.32 4.39 1gm1A17 THR 84 HG23 -0.01 -0.03 -0.13 -0.04 1.22 1.01 1gm1A17 LEU 85 H -0.01 0.64 -0.06 -0.55 8.37 8.39 1gm1A17 LEU 85 HA -0.00 -0.01 0.41 -0.75 4.35 3.99 1gm1A17 LEU 85 HB2 -0.00 0.09 0.14 -0.04 1.64 1.83 1gm1A17 LEU 85 HB3 0.00 -0.10 -0.04 -0.04 1.64 1.46 1gm1A17 LEU 85 HG -0.02 0.05 0.00 -0.04 1.64 1.63 1gm1A17 LEU 85 HD13 -0.02 -0.04 -0.15 -0.04 0.93 0.68 1gm1A17 LEU 85 HD23 -0.00 -0.03 -0.05 -0.04 0.89 0.76 1gm1A17 ARG 86 H 0.00 0.55 -0.19 -0.55 8.46 8.27 1gm1A17 ARG 86 HA 0.00 0.02 0.56 -0.75 4.34 4.18 1gm1A17 ARG 86 HB2 0.01 -0.06 0.12 -0.04 1.90 1.92 1gm1A17 ARG 86 HB3 0.01 0.08 0.12 -0.04 1.80 1.96 1gm1A17 ARG 86 HG2 0.01 -0.10 -0.01 -0.04 1.67 1.53 1gm1A17 ARG 86 HG3 0.00 0.20 0.09 -0.04 1.67 1.92 1gm1A17 ARG 86 HD2 0.00 0.05 -0.34 -0.04 3.22 2.89 1gm1A17 ARG 86 HD3 0.00 -0.04 -0.03 -0.04 3.22 3.11 1gm1A17 ASN 87 H -0.00 0.40 -0.29 -0.55 8.53 8.09 1gm1A17 ASN 87 HA -0.00 0.10 0.69 -0.75 4.76 4.79 1gm1A17 ASN 87 HB2 -0.00 -0.02 0.11 -0.04 2.88 2.93 1gm1A17 ASN 87 HB3 -0.01 0.05 0.20 -0.04 2.79 2.99 1gm1A17 ASN 87 HD21 -0.01 -0.00 0.04 -0.04 7.03 7.02 1gm1A17 ASN 87 HD22 -0.01 -0.05 0.03 -0.04 7.74 7.67 1gm1A17 THR 88 H -0.00 0.38 -0.64 -0.55 8.28 7.47 1gm1A17 THR 88 HA -0.02 0.07 0.81 -0.75 4.39 4.50 1gm1A17 THR 88 HB -0.01 -0.13 -0.02 -0.04 4.32 4.12 1gm1A17 THR 88 HG23 -0.01 -0.00 -0.07 -0.04 1.22 1.10 1gm1A17 GLY 89 H -0.02 0.08 -0.01 -0.55 8.43 7.93 1gm1A17 GLY 89 HA2 -0.02 -0.08 0.34 -0.51 4.01 3.75 1gm1A17 GLY 89 HA3 -0.01 0.22 0.62 -0.51 4.01 4.33 1gm1A17 GLN 90 H -0.01 0.10 0.13 -0.55 8.47 8.14 1gm1A17 GLN 90 HA 0.00 0.14 0.66 -0.75 4.36 4.41 1gm1A17 GLN 90 HB2 -0.00 0.03 0.14 -0.04 2.15 2.28 1gm1A17 GLN 90 HB3 -0.00 -0.06 0.21 -0.04 2.02 2.14 1gm1A17 GLN 90 HG2 0.01 0.03 0.05 -0.04 2.40 2.45 1gm1A17 GLN 90 HG3 0.01 0.02 0.03 -0.04 2.39 2.40 1gm1A17 GLN 90 HE21 0.01 0.02 -0.08 -0.04 6.97 6.88 1gm1A17 GLN 90 HE22 0.02 0.00 -0.09 -0.04 7.69 7.58 1gm1A17 VAL 91 H -0.00 0.10 0.12 -0.55 8.24 7.91 1gm1A17 VAL 91 HA 0.04 0.24 1.01 -0.75 4.13 4.67 1gm1A17 VAL 91 HB 0.04 -0.02 -0.01 -0.04 2.12 2.10 1gm1A17 VAL 91 HG13 0.04 -0.01 -0.01 -0.04 0.97 0.94 1gm1A17 VAL 91 HG23 0.12 0.01 -0.25 -0.04 0.95 0.79 1gm1A17 VAL 92 H 0.08 0.94 0.27 -0.55 8.24 8.98 1gm1A17 VAL 92 HA 0.01 0.07 0.77 -0.75 4.13 4.22 1gm1A17 VAL 92 HB 0.05 0.04 0.10 -0.04 2.12 2.27 1gm1A17 VAL 92 HG13 0.03 -0.02 -0.15 -0.04 0.97 0.79 1gm1A17 VAL 92 HG23 0.01 0.02 -0.38 -0.04 0.95 0.55 1gm1A17 HIS 93 H 0.05 0.19 0.13 -0.55 8.41 8.24 1gm1A17 HIS 93 HA 0.00 0.19 0.78 -0.75 4.63 4.85 1gm1A17 HIS 93 HB2 -0.01 -0.09 0.13 -0.04 3.26 3.26 1gm1A17 HIS 93 HB3 -0.01 0.04 -0.07 -0.04 3.20 3.13 1gm1A17 HIS 93 HD2 -0.00 0.01 -0.08 -0.04 6.97 6.86 1gm1A17 HIS 93 HE1 0.00 0.01 -0.12 -0.04 7.75 7.60 1gm1A17 LEU 94 H 0.06 0.87 0.37 -0.55 8.37 9.13 1gm1A17 LEU 94 HA 0.01 0.18 1.04 -0.75 4.35 4.82 1gm1A17 LEU 94 HB2 0.02 0.06 0.21 -0.04 1.64 1.90 1gm1A17 LEU 94 HB3 -0.04 -0.02 -0.13 -0.04 1.64 1.41 1gm1A17 LEU 94 HG 0.02 -0.03 -0.03 -0.04 1.64 1.56 1gm1A17 LEU 94 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.88 1gm1A17 LEU 94 HD23 0.03 0.01 -0.16 -0.04 0.89 0.73 1gm1A17 LEU 95 H -0.04 0.74 0.36 -0.55 8.37 8.87 1gm1A17 LEU 95 HA -0.10 0.16 0.78 -0.75 4.35 4.44 1gm1A17 LEU 95 HB2 -0.04 0.03 0.02 -0.04 1.64 1.61 1gm1A17 LEU 95 HB3 -0.06 -0.10 0.13 -0.04 1.64 1.57 1gm1A17 LEU 95 HG -0.10 0.00 -0.22 -0.04 1.64 1.28 1gm1A17 LEU 95 HD13 -0.07 0.02 -0.05 -0.04 0.93 0.79 1gm1A17 LEU 95 HD23 -0.04 0.00 -0.09 -0.04 0.89 0.72 1gm1A17 LEU 96 H -0.34 0.63 0.30 -0.55 8.37 8.41 1gm1A17 LEU 96 HA -0.25 0.01 1.11 -0.75 4.35 4.47 1gm1A17 LEU 96 HB2 -0.31 -0.10 -0.26 -0.04 1.64 0.93 1gm1A17 LEU 96 HB3 -1.32 0.05 -0.06 -0.04 1.64 0.27 1gm1A17 LEU 96 HG -0.17 0.04 -0.01 -0.04 1.64 1.46 1gm1A17 LEU 96 HD13 0.01 -0.02 -0.16 -0.04 0.93 0.71 1gm1A17 LEU 96 HD23 -0.06 -0.02 -0.25 -0.04 0.89 0.52 1gm1A17 GLU 97 H -0.21 0.80 0.38 -0.55 8.60 9.03 1gm1A17 GLU 97 HA -0.14 0.22 1.03 -0.75 4.29 4.65 1gm1A17 GLU 97 HB2 -0.08 -0.06 -0.08 -0.04 2.09 1.82 1gm1A17 GLU 97 HB3 -0.05 -0.04 0.05 -0.04 1.99 1.92 1gm1A17 GLU 97 HG2 0.02 0.13 -0.20 -0.04 2.34 2.25 1gm1A17 GLU 97 HG3 -0.01 0.03 -0.29 -0.04 2.34 2.03 1gm1A17 LYS 98 H 0.12 0.80 0.34 -0.55 8.42 9.12 1gm1A17 LYS 98 HA 0.26 -0.02 0.62 -0.75 4.32 4.43 1gm1A17 LYS 98 HB2 0.39 0.04 0.12 -0.04 1.87 2.37 1gm1A17 LYS 98 HB3 0.15 -0.18 0.32 -0.04 1.79 2.04 1gm1A17 LYS 98 HG2 0.05 -0.03 0.01 -0.04 1.46 1.45 1gm1A17 LYS 98 HG3 0.06 0.22 -0.07 -0.04 1.46 1.63 1gm1A17 LYS 98 HD2 -0.02 0.04 -0.03 -0.04 1.69 1.63 1gm1A17 LYS 98 HD3 0.11 -0.12 0.07 -0.04 1.68 1.69 1gm1A17 LYS 98 HE2 0.01 -0.05 0.01 -0.04 2.99 2.91 1gm1A17 LYS 98 HE3 -0.12 -0.03 -0.00 -0.04 2.99 2.80 1gm1A17 GLY 99 H 0.12 0.10 0.18 -0.55 8.43 8.29 1gm1A17 GLY 99 HA2 0.09 0.12 0.38 -0.51 4.01 4.09 1gm1A17 GLY 99 HA3 0.07 0.08 0.69 -0.51 4.01 4.35 1gm1A17 GLN 100 H 0.03 0.09 0.10 -0.55 8.47 8.14 1gm1A17 GLN 100 HA 0.01 0.07 0.37 -0.75 4.36 4.05 1gm1A17 GLN 100 HB2 0.00 0.01 0.15 -0.04 2.15 2.26 1gm1A17 GLN 100 HB3 0.01 -0.02 0.10 -0.04 2.02 2.07 1gm1A17 GLN 100 HG2 0.01 -0.06 0.03 -0.04 2.40 2.34 1gm1A17 GLN 100 HG3 0.00 0.10 -0.21 -0.04 2.39 2.24 1gm1A17 GLN 100 HE21 -0.01 0.01 -0.04 -0.04 6.97 6.89 1gm1A17 GLN 100 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.61 1gm1A17 VAL 101 H -0.01 0.10 0.16 -0.55 8.24 7.94 1gm1A17 VAL 101 HA -0.06 0.22 0.72 -0.75 4.13 4.25 1gm1A17 VAL 101 HB -0.02 -0.03 0.13 -0.04 2.12 2.16 1gm1A17 VAL 101 HG13 -0.04 -0.02 -0.06 -0.04 0.97 0.82 1gm1A17 VAL 101 HG23 -0.03 0.01 -0.03 -0.04 0.95 0.86 1gm1A17 PRO 102 HA 0.01 0.14 0.36 -0.51 4.44 4.44 1gm1A17 PRO 102 HB2 0.03 0.02 0.06 -0.04 2.28 2.35 1gm1A17 PRO 102 HB3 0.06 0.05 0.03 -0.04 2.02 2.11 1gm1A17 PRO 102 HG2 -0.00 0.01 0.06 -0.04 2.03 2.06 1gm1A17 PRO 102 HG3 0.06 0.05 0.05 -0.04 2.03 2.15 1gm1A17 PRO 102 HD2 -0.10 0.08 0.20 -0.04 3.68 3.82 1gm1A17 PRO 102 HD3 -0.07 0.25 0.12 -0.04 3.65 3.91