============================================================================= 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 32.372 37.265 19.720 -99.200 -91.000 HIS 31 0.900 16.441 26.661 26.178 -99.200 -91.000 TYR 35 0.840 23.083 26.894 25.024 -99.200 -91.000 HIS 52 0.900 34.471 35.318 30.147 -99.200 -91.000 HIS 70 0.900 27.107 17.168 28.641 -99.200 -91.000 HIS 85 0.900 41.301 26.696 12.178 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gm1A1 LYS 9 H -0.01 0.22 0.14 -0.55 8.42 8.22 1gm1A1 LYS 9 HA -0.00 -0.08 0.19 -0.75 4.32 3.67 1gm1A1 LYS 9 HB2 -0.01 0.10 0.05 -0.04 1.87 1.97 1gm1A1 LYS 9 HB3 -0.01 -0.10 0.05 -0.04 1.79 1.69 1gm1A1 LYS 9 HG2 -0.01 -0.09 -0.01 -0.04 1.46 1.31 1gm1A1 LYS 9 HG3 -0.02 0.03 -0.23 -0.04 1.46 1.20 1gm1A1 LYS 9 HD2 -0.02 0.08 -0.02 -0.04 1.69 1.69 1gm1A1 LYS 9 HD3 -0.01 -0.09 -0.02 -0.04 1.68 1.52 1gm1A1 LYS 9 HE2 -0.03 -0.05 -0.04 -0.04 2.99 2.83 1gm1A1 LYS 9 HE3 -0.02 -0.08 -0.06 -0.04 2.99 2.78 1gm1A1 PRO 10 HA -0.01 0.14 0.77 -0.51 4.44 4.83 1gm1A1 PRO 10 HB2 0.00 0.15 -0.15 -0.04 2.28 2.24 1gm1A1 PRO 10 HB3 0.00 -0.07 -0.10 -0.04 2.02 1.81 1gm1A1 PRO 10 HG2 -0.00 0.01 -0.04 -0.04 2.03 1.96 1gm1A1 PRO 10 HG3 0.00 0.11 0.05 -0.04 2.03 2.15 1gm1A1 PRO 10 HD2 -0.00 0.06 0.18 -0.04 3.68 3.87 1gm1A1 PRO 10 HD3 -0.00 0.08 0.07 -0.04 3.65 3.76 1gm1A1 GLY 11 H -0.02 0.51 0.17 -0.55 8.43 8.55 1gm1A1 GLY 11 HA2 -0.03 0.05 0.27 -0.51 4.01 3.79 1gm1A1 GLY 11 HA3 -0.04 0.04 0.15 -0.51 4.01 3.65 1gm1A1 ASP 12 H -0.12 0.19 0.17 -0.55 8.40 8.09 1gm1A1 ASP 12 HA -0.16 0.15 0.91 -0.75 4.63 4.78 1gm1A1 ASP 12 HB2 -0.12 0.06 0.03 -0.04 2.71 2.63 1gm1A1 ASP 12 HB3 -0.31 -0.03 0.11 -0.04 2.70 2.42 1gm1A1 THR 13 H -0.22 0.15 0.17 -0.55 8.28 7.83 1gm1A1 THR 13 HA -0.24 0.17 0.79 -0.75 4.39 4.36 1gm1A1 THR 13 HB -0.08 -0.04 -0.09 -0.04 4.32 4.07 1gm1A1 THR 13 HG23 -0.03 -0.01 -0.02 -0.04 1.22 1.12 1gm1A1 PHE 14 H 0.04 0.68 0.39 -0.55 8.34 8.90 1gm1A1 PHE 14 HA 0.01 0.09 0.54 -0.75 4.62 4.50 1gm1A1 PHE 14 HB2 0.01 -0.11 -0.24 -0.04 3.15 2.77 1gm1A1 PHE 14 HB3 0.01 0.05 -0.00 -0.04 3.06 3.07 1gm1A1 PHE 14 HD2 0.01 -0.05 -0.12 -0.04 7.28 7.07 1gm1A1 PHE 14 HE2 0.01 -0.03 -0.10 -0.04 7.38 7.21 1gm1A1 PHE 14 HZ 0.00 0.01 -0.02 -0.04 7.32 7.26 1gm1A1 GLU 15 H 0.14 0.23 0.12 -0.55 8.60 8.55 1gm1A1 GLU 15 HA 0.09 0.21 1.00 -0.75 4.29 4.83 1gm1A1 GLU 15 HB2 0.07 -0.01 0.16 -0.04 2.09 2.27 1gm1A1 GLU 15 HB3 0.07 0.04 0.01 -0.04 1.99 2.06 1gm1A1 GLU 15 HG2 0.05 0.02 0.01 -0.04 2.34 2.38 1gm1A1 GLU 15 HG3 0.05 -0.06 -0.06 -0.04 2.34 2.23 1gm1A1 VAL 16 H 0.06 0.63 0.08 -0.55 8.24 8.46 1gm1A1 VAL 16 HA 0.00 0.15 0.80 -0.75 4.13 4.32 1gm1A1 VAL 16 HB 0.01 -0.05 0.01 -0.04 2.12 2.05 1gm1A1 VAL 16 HG13 -0.04 -0.01 -0.11 -0.04 0.97 0.78 1gm1A1 VAL 16 HG23 -0.06 0.01 -0.30 -0.04 0.95 0.56 1gm1A1 GLU 17 H 0.01 0.28 0.04 -0.55 8.60 8.38 1gm1A1 GLU 17 HA -0.04 0.12 0.76 -0.75 4.29 4.37 1gm1A1 GLU 17 HB2 0.02 0.03 0.16 -0.04 2.09 2.26 1gm1A1 GLU 17 HB3 0.01 0.01 0.10 -0.04 1.99 2.08 1gm1A1 GLU 17 HG2 0.23 0.00 -0.05 -0.04 2.34 2.48 1gm1A1 GLU 17 HG3 0.12 -0.04 -0.18 -0.04 2.34 2.20 1gm1A1 LEU 18 H -0.10 0.66 0.22 -0.55 8.37 8.61 1gm1A1 LEU 18 HA -0.05 0.11 0.54 -0.75 4.35 4.19 1gm1A1 LEU 18 HB2 -0.04 -0.08 -0.12 -0.04 1.64 1.35 1gm1A1 LEU 18 HB3 -0.06 0.01 0.07 -0.04 1.64 1.62 1gm1A1 LEU 18 HG -0.04 0.17 -0.31 -0.04 1.64 1.42 1gm1A1 LEU 18 HD13 -0.03 -0.01 -0.16 -0.04 0.93 0.68 1gm1A1 LEU 18 HD23 -0.03 -0.05 -0.11 -0.04 0.89 0.66 1gm1A1 ALA 19 H -0.05 0.21 0.24 -0.55 8.40 8.25 1gm1A1 ALA 19 HA -0.06 0.22 1.10 -0.75 4.34 4.85 1gm1A1 ALA 19 HB3 -0.03 0.00 0.09 -0.04 1.41 1.42 1gm1A1 LYS 20 H -0.03 0.56 0.28 -0.55 8.42 8.67 1gm1A1 LYS 20 HA -0.02 0.10 0.60 -0.75 4.32 4.24 1gm1A1 LYS 20 HB2 -0.02 -0.03 0.07 -0.04 1.87 1.85 1gm1A1 LYS 20 HB3 -0.01 -0.16 -0.10 -0.04 1.79 1.48 1gm1A1 LYS 20 HG2 -0.02 -0.10 -0.26 -0.04 1.46 1.04 1gm1A1 LYS 20 HG3 -0.03 0.17 -0.00 -0.04 1.46 1.56 1gm1A1 LYS 20 HD2 -0.01 0.01 -0.08 -0.04 1.69 1.57 1gm1A1 LYS 20 HD3 -0.01 -0.15 -0.32 -0.04 1.68 1.17 1gm1A1 LYS 20 HE2 -0.01 -0.15 -0.13 -0.04 2.99 2.66 1gm1A1 LYS 20 HE3 -0.01 0.14 -0.19 -0.04 2.99 2.89 1gm1A1 THR 21 H -0.01 0.54 0.27 -0.55 8.28 8.52 1gm1A1 THR 21 HA -0.01 0.12 0.93 -0.75 4.39 4.68 1gm1A1 THR 21 HB -0.01 0.05 0.04 -0.04 4.32 4.36 1gm1A1 THR 21 HG23 -0.01 0.02 0.08 -0.04 1.22 1.27 1gm1A1 ASP 22 H -0.01 0.20 0.04 -0.55 8.40 8.09 1gm1A1 ASP 22 HA -0.01 0.01 0.30 -0.75 4.63 4.18 1gm1A1 ASP 22 HB2 -0.00 -0.00 0.09 -0.04 2.71 2.75 1gm1A1 ASP 22 HB3 -0.00 0.07 0.09 -0.04 2.70 2.81 1gm1A1 GLY 23 H -0.01 0.08 -0.20 -0.55 8.43 7.75 1gm1A1 GLY 23 HA2 -0.00 0.13 0.47 -0.51 4.01 4.09 1gm1A1 GLY 23 HA3 -0.01 0.04 0.25 -0.51 4.01 3.79 1gm1A1 SER 24 H -0.01 0.36 -0.37 -0.55 8.46 7.89 1gm1A1 SER 24 HA -0.01 0.11 0.93 -0.75 4.49 4.78 1gm1A1 SER 24 HB2 -0.01 0.20 0.10 -0.04 3.95 4.20 1gm1A1 SER 24 HB3 -0.01 -0.16 -0.13 -0.04 3.93 3.60 1gm1A1 LEU 25 H -0.01 0.21 0.14 -0.55 8.37 8.16 1gm1A1 LEU 25 HA -0.02 0.15 0.87 -0.75 4.35 4.60 1gm1A1 LEU 25 HB2 -0.01 -0.04 0.21 -0.04 1.64 1.76 1gm1A1 LEU 25 HB3 -0.01 -0.03 0.00 -0.04 1.64 1.56 1gm1A1 LEU 25 HG -0.01 0.06 -0.10 -0.04 1.64 1.54 1gm1A1 LEU 25 HD13 -0.01 0.03 -0.01 -0.04 0.93 0.90 1gm1A1 LEU 25 HD23 -0.02 0.01 -0.10 -0.04 0.89 0.73 1gm1A1 GLY 26 H -0.01 0.15 0.20 -0.55 8.43 8.22 1gm1A1 GLY 26 HA2 -0.01 0.06 0.86 -0.51 4.01 4.42 1gm1A1 GLY 26 HA3 -0.01 0.14 0.28 -0.51 4.01 3.92 1gm1A1 ILE 27 H -0.01 0.11 0.16 -0.55 8.25 7.97 1gm1A1 ILE 27 HA -0.02 0.23 0.93 -0.75 4.18 4.57 1gm1A1 ILE 27 HB 0.00 0.02 -0.20 -0.04 1.89 1.67 1gm1A1 ILE 27 HG12 -0.01 -0.13 -0.13 -0.04 1.49 1.18 1gm1A1 ILE 27 HG13 0.00 0.03 0.09 -0.04 1.21 1.29 1gm1A1 ILE 27 HG23 -0.01 0.01 -0.26 -0.04 0.93 0.63 1gm1A1 ILE 27 HD13 -0.00 0.03 -0.11 -0.04 0.88 0.76 1gm1A1 SER 28 H -0.01 0.68 0.25 -0.55 8.46 8.83 1gm1A1 SER 28 HA 0.02 0.18 0.92 -0.75 4.49 4.86 1gm1A1 SER 28 HB2 0.01 0.03 0.01 -0.04 3.95 3.95 1gm1A1 SER 28 HB3 0.00 -0.14 0.23 -0.04 3.93 3.98 1gm1A1 VAL 29 H 0.04 0.25 0.07 -0.55 8.24 8.05 1gm1A1 VAL 29 HA 0.02 0.18 1.07 -0.75 4.13 4.65 1gm1A1 VAL 29 HB 0.01 0.04 -0.04 -0.04 2.12 2.09 1gm1A1 VAL 29 HG13 0.01 -0.02 -0.27 -0.04 0.97 0.66 1gm1A1 VAL 29 HG23 0.04 0.01 -0.17 -0.04 0.95 0.79 1gm1A1 THR 30 H 0.00 0.71 0.41 -0.55 8.28 8.86 1gm1A1 THR 30 HA -0.37 0.13 0.78 -0.75 4.39 4.18 1gm1A1 THR 30 HB -0.06 0.03 -0.36 -0.04 4.32 3.89 1gm1A1 THR 30 HG23 -0.03 0.03 -0.14 -0.04 1.22 1.04 1gm1A1 GLY 31 H -0.55 0.16 0.21 -0.55 8.43 7.70 1gm1A1 GLY 31 HA2 0.08 0.31 1.07 -0.51 4.01 4.96 1gm1A1 GLY 31 HA3 -0.02 -0.02 0.35 -0.51 4.01 3.81 1gm1A1 GLY 32 H 0.05 0.78 0.26 -0.55 8.43 8.97 1gm1A1 GLY 32 HA2 0.05 -0.11 0.77 -0.51 4.01 4.20 1gm1A1 GLY 32 HA3 0.03 0.28 0.25 -0.51 4.01 4.06 1gm1A1 VAL 33 H 0.03 0.17 0.08 -0.55 8.24 7.98 1gm1A1 VAL 33 HA 0.04 0.22 0.83 -0.75 4.13 4.46 1gm1A1 VAL 33 HB 0.02 -0.05 -0.05 -0.04 2.12 2.01 1gm1A1 VAL 33 HG13 0.02 0.02 -0.06 -0.04 0.97 0.91 1gm1A1 VAL 33 HG23 0.02 0.04 -0.02 -0.04 0.95 0.94 1gm1A1 ASN 34 H 0.03 -0.08 0.11 -0.55 8.53 8.06 1gm1A1 ASN 34 HA 0.02 0.23 0.35 -0.75 4.76 4.61 1gm1A1 ASN 34 HB2 0.03 -0.12 0.07 -0.04 2.88 2.82 1gm1A1 ASN 34 HB3 0.02 0.07 0.14 -0.04 2.79 2.98 1gm1A1 ASN 34 HD21 0.02 -0.07 0.05 -0.04 7.03 6.99 1gm1A1 ASN 34 HD22 0.02 0.09 0.03 -0.04 7.74 7.83 1gm1A1 THR 35 H 0.04 0.02 -0.48 -0.55 8.28 7.31 1gm1A1 THR 35 HA 0.04 0.18 0.46 -0.75 4.39 4.31 1gm1A1 THR 35 HB 0.07 -0.00 0.19 -0.04 4.32 4.54 1gm1A1 THR 35 HG23 0.09 -0.03 0.05 -0.04 1.22 1.30 1gm1A1 SER 36 H 0.04 0.04 0.12 -0.55 8.46 8.11 1gm1A1 SER 36 HA 0.01 0.18 0.56 -0.75 4.49 4.49 1gm1A1 SER 36 HB2 0.02 0.01 0.11 -0.04 3.95 4.05 1gm1A1 SER 36 HB3 0.02 -0.07 0.10 -0.04 3.93 3.94 1gm1A1 VAL 37 H 0.03 -0.05 -0.10 -0.55 8.24 7.57 1gm1A1 VAL 37 HA 0.02 0.07 0.40 -0.75 4.13 3.86 1gm1A1 VAL 37 HB 0.13 -0.05 0.04 -0.04 2.12 2.19 1gm1A1 VAL 37 HG13 0.02 0.01 -0.01 -0.04 0.97 0.96 1gm1A1 VAL 37 HG23 0.08 0.02 -0.02 -0.04 0.95 0.98 1gm1A1 ARG 38 H -0.10 0.13 0.21 -0.55 8.46 8.15 1gm1A1 ARG 38 HA -0.06 0.20 0.50 -0.75 4.34 4.23 1gm1A1 ARG 38 HB2 -0.40 -0.06 0.07 -0.04 1.90 1.47 1gm1A1 ARG 38 HB3 -0.16 0.04 0.05 -0.04 1.80 1.69 1gm1A1 ARG 38 HG2 -0.09 0.03 0.12 -0.04 1.67 1.69 1gm1A1 ARG 38 HG3 -0.12 -0.01 0.05 -0.04 1.67 1.54 1gm1A1 ARG 38 HD2 -0.05 -0.01 0.02 -0.04 3.22 3.14 1gm1A1 ARG 38 HD3 -0.06 -0.01 0.03 -0.04 3.22 3.14 1gm1A1 HIS 39 H -0.11 -0.03 -0.13 -0.55 8.41 7.59 1gm1A1 HIS 39 HA 0.04 0.09 0.18 -0.75 4.63 4.19 1gm1A1 HIS 39 HB2 0.10 -0.05 -0.04 -0.04 3.26 3.23 1gm1A1 HIS 39 HB3 0.14 0.05 -0.05 -0.04 3.20 3.30 1gm1A1 HIS 39 HD2 -0.07 -0.06 0.03 -0.04 6.97 6.83 1gm1A1 HIS 39 HE1 -0.02 0.03 -0.01 -0.04 7.75 7.71 1gm1A1 GLY 40 H 0.12 0.14 -0.37 -0.55 8.43 7.78 1gm1A1 GLY 40 HA2 0.06 0.10 0.31 -0.51 4.01 3.97 1gm1A1 GLY 40 HA3 0.06 0.05 0.20 -0.51 4.01 3.81 1gm1A1 GLY 41 H 0.11 0.30 0.13 -0.55 8.43 8.42 1gm1A1 GLY 41 HA2 -0.16 0.15 0.26 -0.51 4.01 3.75 1gm1A1 GLY 41 HA3 -0.06 0.04 0.36 -0.51 4.01 3.83 1gm1A1 ILE 42 H -0.24 0.29 0.16 -0.55 8.25 7.91 1gm1A1 ILE 42 HA -0.07 0.23 0.96 -0.75 4.18 4.55 1gm1A1 ILE 42 HB -0.10 -0.00 0.09 -0.04 1.89 1.84 1gm1A1 ILE 42 HG12 -0.05 0.04 -0.13 -0.04 1.49 1.32 1gm1A1 ILE 42 HG13 -0.02 -0.01 -0.09 -0.04 1.21 1.04 1gm1A1 ILE 42 HG23 -0.03 -0.01 -0.16 -0.04 0.93 0.70 1gm1A1 ILE 42 HD13 0.00 0.01 -0.37 -0.04 0.88 0.48 1gm1A1 TYR 43 H 0.06 0.77 0.44 -0.55 8.29 9.01 1gm1A1 TYR 43 HA -0.01 0.25 1.05 -0.75 4.56 5.09 1gm1A1 TYR 43 HB2 -0.04 -0.07 -0.04 -0.04 3.06 2.87 1gm1A1 TYR 43 HB3 -0.03 0.11 -0.05 -0.04 2.98 2.98 1gm1A1 TYR 43 HD2 -0.03 0.09 -0.15 -0.04 7.15 7.02 1gm1A1 TYR 43 HE2 -0.01 -0.03 -0.17 -0.04 6.85 6.60 1gm1A1 VAL 44 H 0.11 0.61 0.23 -0.55 8.24 8.64 1gm1A1 VAL 44 HA 0.03 0.07 0.81 -0.75 4.13 4.29 1gm1A1 VAL 44 HB 0.04 -0.10 0.15 -0.04 2.12 2.17 1gm1A1 VAL 44 HG13 -0.02 -0.01 -0.31 -0.04 0.97 0.59 1gm1A1 VAL 44 HG23 0.02 0.01 -0.12 -0.04 0.95 0.82 1gm1A1 LYS 45 H 0.02 0.66 0.48 -0.55 8.42 9.03 1gm1A1 LYS 45 HA 0.00 0.12 0.77 -0.75 4.32 4.45 1gm1A1 LYS 45 HB2 0.01 -0.06 -0.01 -0.04 1.87 1.77 1gm1A1 LYS 45 HB3 0.01 0.03 0.07 -0.04 1.79 1.86 1gm1A1 LYS 45 HG2 -0.00 0.01 -0.21 -0.04 1.46 1.22 1gm1A1 LYS 45 HG3 -0.01 0.00 0.02 -0.04 1.46 1.43 1gm1A1 LYS 45 HD2 0.02 -0.01 -0.08 -0.04 1.69 1.59 1gm1A1 LYS 45 HD3 0.01 0.01 -0.05 -0.04 1.68 1.61 1gm1A1 LYS 45 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 1gm1A1 LYS 45 HE3 0.01 -0.03 -0.09 -0.04 2.99 2.83 1gm1A1 ALA 46 H -0.01 0.39 0.31 -0.55 8.40 8.54 1gm1A1 ALA 46 HA -0.06 0.16 0.72 -0.75 4.34 4.42 1gm1A1 ALA 46 HB3 -0.02 0.04 -0.09 -0.04 1.41 1.29 1gm1A1 ILE 47 H -0.09 0.28 0.13 -0.55 8.25 8.02 1gm1A1 ILE 47 HA -0.06 0.16 1.02 -0.75 4.18 4.55 1gm1A1 ILE 47 HB -0.24 -0.13 -0.04 -0.04 1.89 1.44 1gm1A1 ILE 47 HG12 -0.08 0.17 -0.07 -0.04 1.49 1.47 1gm1A1 ILE 47 HG13 -0.05 0.07 0.07 -0.04 1.21 1.26 1gm1A1 ILE 47 HG23 -0.15 0.03 -0.05 -0.04 0.93 0.73 1gm1A1 ILE 47 HD13 -0.05 -0.05 -0.24 -0.04 0.88 0.50 1gm1A1 ILE 48 H -0.03 0.50 0.10 -0.55 8.25 8.27 1gm1A1 ILE 48 HA -0.02 0.13 0.33 -0.75 4.18 3.87 1gm1A1 ILE 48 HB -0.01 -0.16 0.05 -0.04 1.89 1.73 1gm1A1 ILE 48 HG12 -0.01 -0.04 -0.46 -0.04 1.49 0.94 1gm1A1 ILE 48 HG13 -0.01 -0.02 -0.20 -0.04 1.21 0.94 1gm1A1 ILE 48 HG23 -0.01 0.06 -0.16 -0.04 0.93 0.78 1gm1A1 ILE 48 HD13 -0.01 0.02 -0.23 -0.04 0.88 0.62 1gm1A1 PRO 49 HA -0.00 -0.01 0.28 -0.51 4.44 4.19 1gm1A1 PRO 49 HB2 -0.00 0.05 0.01 -0.04 2.28 2.30 1gm1A1 PRO 49 HB3 -0.00 0.05 0.11 -0.04 2.02 2.13 1gm1A1 PRO 49 HG2 -0.00 0.03 0.12 -0.04 2.03 2.13 1gm1A1 PRO 49 HG3 -0.01 0.05 0.09 -0.04 2.03 2.13 1gm1A1 PRO 49 HD2 -0.01 0.04 0.20 -0.04 3.68 3.87 1gm1A1 PRO 49 HD3 -0.01 0.26 0.29 -0.04 3.65 4.15 1gm1A1 LYS 50 H -0.00 0.12 0.20 -0.55 8.42 8.19 1gm1A1 LYS 50 HA -0.00 0.04 0.32 -0.75 4.32 3.92 1gm1A1 LYS 50 HB2 -0.00 0.14 0.28 -0.04 1.87 2.25 1gm1A1 LYS 50 HB3 -0.00 -0.02 0.20 -0.04 1.79 1.93 1gm1A1 LYS 50 HG2 -0.00 -0.01 -0.03 -0.04 1.46 1.38 1gm1A1 LYS 50 HG3 -0.00 -0.02 -0.39 -0.04 1.46 1.01 1gm1A1 LYS 50 HD2 -0.00 0.02 -0.01 -0.04 1.69 1.66 1gm1A1 LYS 50 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.63 1gm1A1 LYS 50 HE2 -0.00 -0.00 -0.04 -0.04 2.99 2.90 1gm1A1 LYS 50 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1gm1A1 GLY 51 H -0.01 0.22 0.05 -0.55 8.43 8.15 1gm1A1 GLY 51 HA2 -0.01 -0.06 0.33 -0.51 4.01 3.77 1gm1A1 GLY 51 HA3 -0.01 0.14 0.61 -0.51 4.01 4.25 1gm1A1 ALA 52 H -0.01 0.23 0.10 -0.55 8.40 8.17 1gm1A1 ALA 52 HA -0.01 0.09 0.60 -0.75 4.34 4.26 1gm1A1 ALA 52 HB3 -0.02 0.00 0.27 -0.04 1.41 1.62 1gm1A1 ALA 53 H -0.01 0.70 0.13 -0.55 8.40 8.67 1gm1A1 ALA 53 HA -0.02 0.03 0.35 -0.75 4.34 3.94 1gm1A1 ALA 53 HB3 -0.01 -0.03 -0.20 -0.04 1.41 1.13 1gm1A1 GLU 54 H -0.01 0.08 -0.16 -0.55 8.60 7.97 1gm1A1 GLU 54 HA 0.01 0.04 0.41 -0.75 4.29 3.99 1gm1A1 GLU 54 HB2 -0.01 0.07 0.12 -0.04 2.09 2.22 1gm1A1 GLU 54 HB3 -0.00 -0.01 0.13 -0.04 1.99 2.06 1gm1A1 GLU 54 HG2 0.01 0.04 -0.20 -0.04 2.34 2.15 1gm1A1 GLU 54 HG3 -0.01 0.05 -0.48 -0.04 2.34 1.85 1gm1A1 SER 55 H 0.00 0.47 -0.18 -0.55 8.46 8.21 1gm1A1 SER 55 HA 0.02 0.05 0.39 -0.75 4.49 4.19 1gm1A1 SER 55 HB2 -0.00 0.14 0.10 -0.04 3.95 4.14 1gm1A1 SER 55 HB3 -0.00 -0.01 0.04 -0.04 3.93 3.91 1gm1A1 ASP 56 H -0.01 0.26 -0.37 -0.55 8.40 7.73 1gm1A1 ASP 56 HA -0.03 0.03 0.47 -0.75 4.63 4.34 1gm1A1 ASP 56 HB2 -0.03 0.12 0.12 -0.04 2.71 2.88 1gm1A1 ASP 56 HB3 -0.03 0.04 0.21 -0.04 2.70 2.88 1gm1A1 GLY 57 H -0.01 0.35 0.02 -0.55 8.43 8.24 1gm1A1 GLY 57 HA2 -0.08 0.15 0.36 -0.51 4.01 3.93 1gm1A1 GLY 57 HA3 0.02 0.18 0.24 -0.51 4.01 3.94 1gm1A1 ARG 58 H -0.15 0.02 -0.24 -0.55 8.46 7.54 1gm1A1 ARG 58 HA -0.53 0.19 0.72 -0.75 4.34 3.97 1gm1A1 ARG 58 HB2 -0.29 -0.09 -0.04 -0.04 1.90 1.44 1gm1A1 ARG 58 HB3 -0.92 -0.02 -0.09 -0.04 1.80 0.72 1gm1A1 ARG 58 HG2 -0.21 0.06 -0.10 -0.04 1.67 1.38 1gm1A1 ARG 58 HG3 -0.22 -0.03 -0.06 -0.04 1.67 1.32 1gm1A1 ARG 58 HD2 -0.12 0.00 -0.03 -0.04 3.22 3.03 1gm1A1 ARG 58 HD3 -0.65 -0.03 -0.04 -0.04 3.22 2.46 1gm1A1 ILE 59 H -0.10 0.03 -0.03 -0.55 8.25 7.60 1gm1A1 ILE 59 HA -0.00 0.11 0.68 -0.75 4.18 4.21 1gm1A1 ILE 59 HB -0.02 0.05 -0.02 -0.04 1.89 1.87 1gm1A1 ILE 59 HG12 -0.01 0.05 -0.17 -0.04 1.49 1.32 1gm1A1 ILE 59 HG13 -0.07 -0.05 -0.18 -0.04 1.21 0.87 1gm1A1 ILE 59 HG23 0.01 -0.02 -0.24 -0.04 0.93 0.63 1gm1A1 ILE 59 HD13 -0.01 -0.01 -0.12 -0.04 0.88 0.70 1gm1A1 HIS 60 H 0.08 0.22 0.06 -0.55 8.41 8.23 1gm1A1 HIS 60 HA -0.01 0.06 0.33 -0.75 4.63 4.26 1gm1A1 HIS 60 HB2 -0.02 0.10 -0.51 -0.04 3.26 2.80 1gm1A1 HIS 60 HB3 0.01 0.06 -0.18 -0.04 3.20 3.05 1gm1A1 HIS 60 HD2 0.00 0.04 -0.00 -0.04 6.97 6.96 1gm1A1 HIS 60 HE1 -0.01 0.03 0.02 -0.04 7.75 7.75 1gm1A1 LYS 61 H -0.37 0.14 0.03 -0.55 8.42 7.66 1gm1A1 LYS 61 HA -0.03 -0.09 0.05 -0.75 4.32 3.49 1gm1A1 LYS 61 HB2 -0.05 0.21 -0.31 -0.04 1.87 1.68 1gm1A1 LYS 61 HB3 -0.15 -0.14 -0.02 -0.04 1.79 1.43 1gm1A1 LYS 61 HG2 -0.04 -0.03 0.05 -0.04 1.46 1.40 1gm1A1 LYS 61 HG3 -0.02 0.07 -0.14 -0.04 1.46 1.33 1gm1A1 LYS 61 HD2 -0.05 0.12 0.12 -0.04 1.69 1.85 1gm1A1 LYS 61 HD3 -0.09 -0.07 0.07 -0.04 1.68 1.55 1gm1A1 LYS 61 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.96 1gm1A1 LYS 61 HE3 -0.01 0.03 0.02 -0.04 2.99 2.98 1gm1A1 GLY 62 H 0.03 0.47 0.25 -0.55 8.43 8.63 1gm1A1 GLY 62 HA2 0.03 0.13 0.74 -0.51 4.01 4.40 1gm1A1 GLY 62 HA3 0.03 0.03 0.45 -0.51 4.01 4.01 1gm1A1 ASP 63 H 0.08 0.23 0.08 -0.55 8.40 8.24 1gm1A1 ASP 63 HA 0.11 0.13 1.03 -0.75 4.63 5.14 1gm1A1 ASP 63 HB2 0.12 0.18 0.24 -0.04 2.71 3.20 1gm1A1 ASP 63 HB3 0.12 0.08 0.09 -0.04 2.70 2.95 1gm1A1 ARG 64 H 0.07 0.46 0.32 -0.55 8.46 8.76 1gm1A1 ARG 64 HA -0.18 0.18 1.03 -0.75 4.34 4.61 1gm1A1 ARG 64 HB2 0.09 -0.01 -0.02 -0.04 1.90 1.92 1gm1A1 ARG 64 HB3 0.01 -0.00 0.11 -0.04 1.80 1.88 1gm1A1 ARG 64 HG2 -0.06 0.00 -0.08 -0.04 1.67 1.49 1gm1A1 ARG 64 HG3 -0.11 -0.00 -0.27 -0.04 1.67 1.25 1gm1A1 ARG 64 HD2 -0.40 0.19 0.12 -0.04 3.22 3.08 1gm1A1 ARG 64 HD3 -1.23 -0.05 -0.06 -0.04 3.22 1.84 1gm1A1 VAL 65 H -0.19 0.63 0.30 -0.55 8.24 8.42 1gm1A1 VAL 65 HA -0.02 0.04 0.74 -0.75 4.13 4.14 1gm1A1 VAL 65 HB -0.07 -0.02 0.01 -0.04 2.12 2.00 1gm1A1 VAL 65 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.82 1gm1A1 VAL 65 HG23 -0.03 0.01 -0.20 -0.04 0.95 0.69 1gm1A1 LEU 66 H -0.01 0.50 0.44 -0.55 8.37 8.76 1gm1A1 LEU 66 HA -0.03 0.14 0.90 -0.75 4.35 4.61 1gm1A1 LEU 66 HB2 0.00 0.03 -0.10 -0.04 1.64 1.53 1gm1A1 LEU 66 HB3 -0.01 -0.02 -0.07 -0.04 1.64 1.51 1gm1A1 LEU 66 HG -0.02 0.02 -0.04 -0.04 1.64 1.56 1gm1A1 LEU 66 HD13 -0.02 0.00 -0.32 -0.04 0.93 0.55 1gm1A1 LEU 66 HD23 -0.01 0.01 -0.14 -0.04 0.89 0.70 1gm1A1 ALA 67 H 0.01 0.51 0.39 -0.55 8.40 8.77 1gm1A1 ALA 67 HA 0.00 0.23 0.88 -0.75 4.34 4.70 1gm1A1 ALA 67 HB3 0.01 0.00 -0.37 -0.04 1.41 1.01 1gm1A1 VAL 68 H 0.01 0.73 0.18 -0.55 8.24 8.61 1gm1A1 VAL 68 HA 0.03 0.09 0.89 -0.75 4.13 4.38 1gm1A1 VAL 68 HB 0.01 -0.03 -0.06 -0.04 2.12 2.00 1gm1A1 VAL 68 HG13 0.01 0.04 0.04 -0.04 0.97 1.02 1gm1A1 VAL 68 HG23 0.02 0.01 -0.19 -0.04 0.95 0.75 1gm1A1 ASN 69 H 0.06 0.64 0.17 -0.55 8.53 8.85 1gm1A1 ASN 69 HA 0.11 0.12 0.45 -0.75 4.76 4.69 1gm1A1 ASN 69 HB2 0.07 -0.07 -0.13 -0.04 2.88 2.70 1gm1A1 ASN 69 HB3 0.05 0.13 0.07 -0.04 2.79 2.99 1gm1A1 ASN 69 HD21 0.06 0.06 0.08 -0.04 7.03 7.18 1gm1A1 ASN 69 HD22 0.11 0.01 0.09 -0.04 7.74 7.91 1gm1A1 GLY 70 H 0.03 0.08 -0.29 -0.55 8.43 7.71 1gm1A1 GLY 70 HA2 0.00 0.20 0.74 -0.51 4.01 4.44 1gm1A1 GLY 70 HA3 0.00 -0.01 0.26 -0.51 4.01 3.75 1gm1A1 VAL 71 H 0.02 0.60 -0.41 -0.55 8.24 7.90 1gm1A1 VAL 71 HA 0.00 0.08 0.24 -0.75 4.13 3.70 1gm1A1 VAL 71 HB 0.01 -0.01 0.12 -0.04 2.12 2.21 1gm1A1 VAL 71 HG13 0.01 0.01 -0.17 -0.04 0.97 0.77 1gm1A1 VAL 71 HG23 0.01 0.04 -0.05 -0.04 0.95 0.91 1gm1A1 SER 72 H 0.00 0.19 0.21 -0.55 8.46 8.32 1gm1A1 SER 72 HA -0.00 0.11 0.60 -0.75 4.49 4.44 1gm1A1 SER 72 HB2 -0.00 0.02 0.20 -0.04 3.95 4.13 1gm1A1 SER 72 HB3 -0.00 -0.01 0.10 -0.04 3.93 3.98 1gm1A1 LEU 73 H -0.01 0.67 0.39 -0.55 8.37 8.88 1gm1A1 LEU 73 HA -0.01 0.07 0.23 -0.75 4.35 3.89 1gm1A1 LEU 73 HB2 -0.03 0.13 -0.14 -0.04 1.64 1.56 1gm1A1 LEU 73 HB3 -0.03 -0.10 -0.00 -0.04 1.64 1.46 1gm1A1 LEU 73 HG -0.00 0.11 -0.08 -0.04 1.64 1.62 1gm1A1 LEU 73 HD13 -0.01 -0.02 -0.22 -0.04 0.93 0.64 1gm1A1 LEU 73 HD23 0.00 -0.01 -0.10 -0.04 0.89 0.74 1gm1A1 GLU 74 H -0.01 0.12 -0.30 -0.55 8.60 7.86 1gm1A1 GLU 74 HA -0.02 0.02 0.54 -0.75 4.29 4.07 1gm1A1 GLU 74 HB2 -0.01 -0.01 0.12 -0.04 2.09 2.16 1gm1A1 GLU 74 HB3 -0.01 0.09 0.06 -0.04 1.99 2.10 1gm1A1 GLU 74 HG2 -0.04 0.03 0.09 -0.04 2.34 2.38 1gm1A1 GLU 74 HG3 -0.02 -0.03 0.13 -0.04 2.34 2.38 1gm1A1 GLY 75 H 0.00 0.17 0.12 -0.55 8.43 8.18 1gm1A1 GLY 75 HA2 0.01 0.20 0.73 -0.51 4.01 4.43 1gm1A1 GLY 75 HA3 0.01 -0.02 0.31 -0.51 4.01 3.80 1gm1A1 ALA 76 H 0.00 0.37 -0.36 -0.55 8.40 7.87 1gm1A1 ALA 76 HA 0.01 0.05 0.62 -0.75 4.34 4.27 1gm1A1 ALA 76 HB3 0.01 0.02 0.02 -0.04 1.41 1.43 1gm1A1 THR 77 H 0.03 0.12 0.17 -0.55 8.28 8.05 1gm1A1 THR 77 HA 0.05 0.04 0.82 -0.75 4.39 4.55 1gm1A1 THR 77 HB 0.05 -0.09 0.12 -0.04 4.32 4.36 1gm1A1 THR 77 HG23 0.06 -0.03 0.18 -0.04 1.22 1.38 1gm1A1 HIS 78 H 0.15 0.18 0.17 -0.55 8.41 8.38 1gm1A1 HIS 78 HA 0.02 0.08 0.15 -0.75 4.63 4.13 1gm1A1 HIS 78 HB2 0.03 0.24 0.22 -0.04 3.26 3.70 1gm1A1 HIS 78 HB3 0.02 -0.05 0.17 -0.04 3.20 3.30 1gm1A1 HIS 78 HD2 0.02 0.02 0.02 -0.04 6.97 6.98 1gm1A1 HIS 78 HE1 0.02 0.05 0.05 -0.04 7.75 7.82 1gm1A1 LYS 79 H 0.06 0.08 -0.04 -0.55 8.42 7.97 1gm1A1 LYS 79 HA -0.03 0.12 0.51 -0.75 4.32 4.17 1gm1A1 LYS 79 HB2 -0.00 -0.03 0.11 -0.04 1.87 1.91 1gm1A1 LYS 79 HB3 -0.00 0.06 -0.06 -0.04 1.79 1.76 1gm1A1 LYS 79 HG2 -0.03 0.07 0.01 -0.04 1.46 1.47 1gm1A1 LYS 79 HG3 -0.03 0.02 0.05 -0.04 1.46 1.46 1gm1A1 LYS 79 HD2 -0.08 0.07 0.01 -0.04 1.69 1.65 1gm1A1 LYS 79 HD3 -0.16 -0.05 -0.01 -0.04 1.68 1.43 1gm1A1 LYS 79 HE2 -0.05 -0.09 0.05 -0.04 2.99 2.86 1gm1A1 LYS 79 HE3 -0.04 0.06 0.02 -0.04 2.99 2.99 1gm1A1 GLN 80 H 0.04 0.04 -0.31 -0.55 8.47 7.69 1gm1A1 GLN 80 HA 0.02 0.09 0.27 -0.75 4.36 3.98 1gm1A1 GLN 80 HB2 0.03 0.06 0.09 -0.04 2.15 2.29 1gm1A1 GLN 80 HB3 0.02 0.10 -0.07 -0.04 2.02 2.03 1gm1A1 GLN 80 HG2 0.02 0.03 0.05 -0.04 2.40 2.45 1gm1A1 GLN 80 HG3 0.01 0.09 0.02 -0.04 2.39 2.47 1gm1A1 GLN 80 HE21 0.01 0.09 -0.02 -0.04 6.97 7.01 1gm1A1 GLN 80 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 1gm1A1 ALA 81 H 0.05 0.39 -0.21 -0.55 8.40 8.08 1gm1A1 ALA 81 HA 0.02 0.06 0.38 -0.75 4.34 4.04 1gm1A1 ALA 81 HB3 0.03 0.03 -0.05 -0.04 1.41 1.38 1gm1A1 VAL 82 H 0.06 0.32 -0.32 -0.55 8.24 7.75 1gm1A1 VAL 82 HA 0.03 0.02 0.51 -0.75 4.13 3.94 1gm1A1 VAL 82 HB 0.02 0.08 0.20 -0.04 2.12 2.38 1gm1A1 VAL 82 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.87 1gm1A1 VAL 82 HG23 0.11 0.01 0.06 -0.04 0.95 1.09 1gm1A1 GLU 83 H 0.01 0.69 0.04 -0.55 8.60 8.79 1gm1A1 GLU 83 HA 0.00 0.03 0.44 -0.75 4.29 4.01 1gm1A1 GLU 83 HB2 0.01 0.03 0.07 -0.04 2.09 2.16 1gm1A1 GLU 83 HB3 0.00 0.01 0.01 -0.04 1.99 1.97 1gm1A1 GLU 83 HG2 -0.00 -0.01 0.02 -0.04 2.34 2.31 1gm1A1 GLU 83 HG3 -0.00 0.06 0.02 -0.04 2.34 2.38 1gm1A1 THR 84 H 0.01 0.57 -0.20 -0.55 8.28 8.12 1gm1A1 THR 84 HA 0.01 0.06 0.42 -0.75 4.39 4.12 1gm1A1 THR 84 HB 0.01 0.02 0.14 -0.04 4.32 4.45 1gm1A1 THR 84 HG23 0.01 -0.02 -0.13 -0.04 1.22 1.04 1gm1A1 LEU 85 H 0.01 0.55 -0.12 -0.55 8.37 8.26 1gm1A1 LEU 85 HA 0.01 -0.01 0.37 -0.75 4.35 3.96 1gm1A1 LEU 85 HB2 0.01 0.12 0.17 -0.04 1.64 1.91 1gm1A1 LEU 85 HB3 0.01 -0.10 0.02 -0.04 1.64 1.52 1gm1A1 LEU 85 HG 0.01 0.16 0.06 -0.04 1.64 1.82 1gm1A1 LEU 85 HD13 0.01 -0.04 -0.07 -0.04 0.93 0.79 1gm1A1 LEU 85 HD23 0.00 -0.03 -0.06 -0.04 0.89 0.76 1gm1A1 ARG 86 H 0.01 0.51 -0.19 -0.55 8.46 8.24 1gm1A1 ARG 86 HA 0.00 -0.01 0.51 -0.75 4.34 4.09 1gm1A1 ARG 86 HB2 0.00 0.13 0.16 -0.04 1.90 2.15 1gm1A1 ARG 86 HB3 0.00 0.07 0.12 -0.04 1.80 1.95 1gm1A1 ARG 86 HG2 0.00 -0.04 0.08 -0.04 1.67 1.67 1gm1A1 ARG 86 HG3 -0.00 -0.06 0.02 -0.04 1.67 1.58 1gm1A1 ARG 86 HD2 -0.00 -0.05 0.01 -0.04 3.22 3.14 1gm1A1 ARG 86 HD3 0.00 0.02 -0.07 -0.04 3.22 3.12 1gm1A1 ASN 87 H 0.01 0.53 -0.22 -0.55 8.53 8.31 1gm1A1 ASN 87 HA 0.00 0.08 0.60 -0.75 4.76 4.69 1gm1A1 ASN 87 HB2 0.00 -0.04 0.10 -0.04 2.88 2.90 1gm1A1 ASN 87 HB3 0.01 0.03 0.19 -0.04 2.79 2.97 1gm1A1 ASN 87 HD21 0.01 -0.01 0.05 -0.04 7.03 7.04 1gm1A1 ASN 87 HD22 0.01 -0.05 0.03 -0.04 7.74 7.68 1gm1A1 THR 88 H 0.00 0.36 -0.71 -0.55 8.28 7.38 1gm1A1 THR 88 HA 0.01 0.04 0.82 -0.75 4.39 4.51 1gm1A1 THR 88 HB -0.00 -0.12 -0.02 -0.04 4.32 4.14 1gm1A1 THR 88 HG23 0.01 -0.00 -0.05 -0.04 1.22 1.13 1gm1A1 GLY 89 H 0.01 0.07 0.02 -0.55 8.43 7.99 1gm1A1 GLY 89 HA2 0.01 -0.05 0.37 -0.51 4.01 3.82 1gm1A1 GLY 89 HA3 0.00 0.19 0.62 -0.51 4.01 4.31 1gm1A1 GLN 90 H 0.00 0.11 0.13 -0.55 8.47 8.17 1gm1A1 GLN 90 HA -0.01 0.08 0.56 -0.75 4.36 4.23 1gm1A1 GLN 90 HB2 -0.00 -0.02 0.20 -0.04 2.15 2.29 1gm1A1 GLN 90 HB3 -0.01 0.03 0.02 -0.04 2.02 2.02 1gm1A1 GLN 90 HG2 -0.00 0.00 0.03 -0.04 2.40 2.39 1gm1A1 GLN 90 HG3 -0.00 0.03 0.05 -0.04 2.39 2.42 1gm1A1 GLN 90 HE21 -0.01 0.01 0.01 -0.04 6.97 6.95 1gm1A1 GLN 90 HE22 -0.01 0.01 0.03 -0.04 7.69 7.68 1gm1A1 VAL 91 H -0.02 0.10 0.08 -0.55 8.24 7.85 1gm1A1 VAL 91 HA -0.11 0.23 1.02 -0.75 4.13 4.52 1gm1A1 VAL 91 HB -0.04 -0.03 0.05 -0.04 2.12 2.06 1gm1A1 VAL 91 HG13 -0.34 0.01 -0.28 -0.04 0.97 0.32 1gm1A1 VAL 91 HG23 -0.03 -0.00 -0.07 -0.04 0.95 0.81 1gm1A1 VAL 92 H -0.21 0.99 0.30 -0.55 8.24 8.77 1gm1A1 VAL 92 HA -0.09 0.06 0.76 -0.75 4.13 4.10 1gm1A1 VAL 92 HB -0.08 0.07 0.12 -0.04 2.12 2.19 1gm1A1 VAL 92 HG13 -0.02 -0.02 -0.14 -0.04 0.97 0.74 1gm1A1 VAL 92 HG23 -0.04 0.02 -0.35 -0.04 0.95 0.54 1gm1A1 HIS 93 H 0.07 0.18 0.13 -0.55 8.41 8.25 1gm1A1 HIS 93 HA 0.01 0.25 0.87 -0.75 4.63 5.00 1gm1A1 HIS 93 HB2 0.01 -0.09 0.20 -0.04 3.26 3.34 1gm1A1 HIS 93 HB3 0.01 0.05 0.00 -0.04 3.20 3.22 1gm1A1 HIS 93 HD2 0.01 0.02 -0.11 -0.04 6.97 6.84 1gm1A1 HIS 93 HE1 0.00 0.03 -0.10 -0.04 7.75 7.64 1gm1A1 LEU 94 H 0.02 0.70 0.33 -0.55 8.37 8.88 1gm1A1 LEU 94 HA 0.04 0.09 0.84 -0.75 4.35 4.56 1gm1A1 LEU 94 HB2 0.02 -0.05 0.08 -0.04 1.64 1.65 1gm1A1 LEU 94 HB3 0.03 0.03 0.06 -0.04 1.64 1.71 1gm1A1 LEU 94 HG 0.00 -0.04 -0.05 -0.04 1.64 1.52 1gm1A1 LEU 94 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.82 1gm1A1 LEU 94 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.71 1gm1A1 LEU 95 H 0.03 0.71 0.42 -0.55 8.37 8.98 1gm1A1 LEU 95 HA 0.07 0.27 0.83 -0.75 4.35 4.76 1gm1A1 LEU 95 HB2 0.04 0.04 -0.00 -0.04 1.64 1.67 1gm1A1 LEU 95 HB3 0.02 -0.16 0.17 -0.04 1.64 1.64 1gm1A1 LEU 95 HG 0.02 0.01 -0.14 -0.04 1.64 1.49 1gm1A1 LEU 95 HD13 0.03 0.05 -0.08 -0.04 0.93 0.89 1gm1A1 LEU 95 HD23 0.01 -0.00 -0.09 -0.04 0.89 0.77 1gm1A1 LEU 96 H 0.12 0.76 0.37 -0.55 8.37 9.08 1gm1A1 LEU 96 HA 0.04 0.02 0.78 -0.75 4.35 4.44 1gm1A1 LEU 96 HB2 0.07 0.12 0.10 -0.04 1.64 1.89 1gm1A1 LEU 96 HB3 0.05 -0.06 -0.12 -0.04 1.64 1.47 1gm1A1 LEU 96 HG 0.07 -0.08 -0.17 -0.04 1.64 1.43 1gm1A1 LEU 96 HD13 0.13 0.01 -0.21 -0.04 0.93 0.82 1gm1A1 LEU 96 HD23 0.27 0.06 -0.30 -0.04 0.89 0.87 1gm1A1 GLU 97 H 0.06 0.64 0.33 -0.55 8.60 9.08 1gm1A1 GLU 97 HA -0.07 0.25 0.97 -0.75 4.29 4.68 1gm1A1 GLU 97 HB2 -0.02 -0.05 -0.18 -0.04 2.09 1.80 1gm1A1 GLU 97 HB3 0.00 -0.03 0.01 -0.04 1.99 1.93 1gm1A1 GLU 97 HG2 -0.03 0.03 -0.33 -0.04 2.34 1.97 1gm1A1 GLU 97 HG3 -0.08 0.02 -0.42 -0.04 2.34 1.82 1gm1A1 LYS 98 H -0.16 0.92 0.28 -0.55 8.42 8.90 1gm1A1 LYS 98 HA 0.17 0.05 0.51 -0.75 4.32 4.30 1gm1A1 LYS 98 HB2 -0.01 0.10 0.16 -0.04 1.87 2.08 1gm1A1 LYS 98 HB3 -0.08 -0.23 0.37 -0.04 1.79 1.81 1gm1A1 LYS 98 HG2 0.15 0.01 0.05 -0.04 1.46 1.63 1gm1A1 LYS 98 HG3 0.09 -0.01 0.00 -0.04 1.46 1.50 1gm1A1 LYS 98 HD2 0.41 0.05 -0.02 -0.04 1.69 2.09 1gm1A1 LYS 98 HD3 0.21 0.03 -0.03 -0.04 1.68 1.85 1gm1A1 LYS 98 HE2 0.10 -0.00 -0.10 -0.04 2.99 2.94 1gm1A1 LYS 98 HE3 0.13 -0.04 -0.09 -0.04 2.99 2.95 1gm1A1 GLY 99 H 0.07 0.35 0.34 -0.55 8.43 8.65 1gm1A1 GLY 99 HA2 0.04 0.15 0.26 -0.51 4.01 3.94 1gm1A1 GLY 99 HA3 0.06 0.07 0.44 -0.51 4.01 4.07 1gm1A1 GLN 100 H 0.04 0.12 0.16 -0.55 8.47 8.24 1gm1A1 GLN 100 HA 0.02 0.20 0.82 -0.75 4.36 4.64 1gm1A1 GLN 100 HB2 0.00 -0.07 0.14 -0.04 2.15 2.18 1gm1A1 GLN 100 HB3 0.02 0.03 0.01 -0.04 2.02 2.05 1gm1A1 GLN 100 HG2 0.06 0.05 -0.09 -0.04 2.40 2.39 1gm1A1 GLN 100 HG3 0.14 -0.04 -0.02 -0.04 2.39 2.43 1gm1A1 GLN 100 HE21 0.06 0.02 -0.03 -0.04 6.97 6.97 1gm1A1 GLN 100 HE22 0.11 0.04 -0.04 -0.04 7.69 7.75 1gm1A1 VAL 101 H -0.01 0.05 0.18 -0.55 8.24 7.91 1gm1A1 VAL 101 HA -0.01 0.24 0.78 -0.75 4.13 4.39 1gm1A1 VAL 101 HB -0.02 0.03 0.04 -0.04 2.12 2.12 1gm1A1 VAL 101 HG13 -0.03 0.00 -0.07 -0.04 0.97 0.83 1gm1A1 VAL 101 HG23 -0.06 -0.01 0.07 -0.04 0.95 0.91 1gm1A1 PRO 102 HA 0.01 0.17 0.43 -0.51 4.44 4.53 1gm1A1 PRO 102 HB2 0.00 0.00 0.06 -0.04 2.28 2.30 1gm1A1 PRO 102 HB3 0.00 0.05 0.03 -0.04 2.02 2.06 1gm1A1 PRO 102 HG2 0.00 0.04 0.02 -0.04 2.03 2.04 1gm1A1 PRO 102 HG3 0.00 0.08 -0.08 -0.04 2.03 1.99 1gm1A1 PRO 102 HD2 -0.00 0.08 0.17 -0.04 3.68 3.89 1gm1A1 PRO 102 HD3 -0.00 0.30 0.15 -0.04 3.65 4.05