============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 14 1.000 67.057 61.820 26.431 -99.200 -91.000 PHE 17 1.000 62.330 55.098 14.678 -99.200 -91.000 HIS 41 0.900 61.081 56.909 48.470 -99.200 -91.000 HIS 45 0.900 59.734 58.590 52.435 -99.200 -91.000 HIS 49 0.900 67.317 50.117 55.757 -99.200 -91.000 HIS 50 0.900 62.825 45.576 52.672 -99.200 -91.000 HIS 52 0.900 70.022 52.649 48.792 -99.200 -91.000 TYR 68 0.840 73.900 46.935 23.287 -99.200 -91.000 TYR 77 0.840 79.083 55.825 26.333 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1g1xB1 PRO 1 HA -0.01 -0.00 0.11 -0.51 4.44 4.02 1g1xB1 PRO 1 HB2 -0.02 -0.22 0.15 -0.04 2.28 2.15 1g1xB1 PRO 1 HB3 -0.03 0.02 0.06 -0.04 2.02 2.02 1g1xB1 PRO 1 HG2 -0.01 -0.01 -0.20 -0.04 2.03 1.76 1g1xB1 PRO 1 HG3 -0.02 0.00 -0.03 -0.04 2.03 1.95 1g1xB1 PRO 1 HD2 -0.01 -0.03 -0.03 -0.04 3.68 3.57 1g1xB1 PRO 1 HD3 -0.01 0.01 0.01 -0.04 3.65 3.61 1g1xB1 ILE 2 H -0.01 0.16 0.07 -0.55 8.25 7.92 1g1xB1 ILE 2 HA -0.00 0.11 0.87 -0.75 4.18 4.41 1g1xB1 ILE 2 HB -0.01 -0.01 0.09 -0.04 1.89 1.92 1g1xB1 ILE 2 HG12 -0.00 0.04 -0.07 -0.04 1.49 1.42 1g1xB1 ILE 2 HG13 -0.00 -0.02 -0.01 -0.04 1.21 1.14 1g1xB1 ILE 2 HG23 -0.01 0.00 -0.16 -0.04 0.93 0.72 1g1xB1 ILE 2 HD13 0.00 0.04 -0.15 -0.04 0.88 0.73 1g1xB1 THR 3 H -0.00 0.14 0.14 -0.55 8.28 8.02 1g1xB1 THR 3 HA -0.00 0.22 0.59 -0.75 4.39 4.44 1g1xB1 THR 3 HB -0.00 -0.03 0.14 -0.04 4.32 4.39 1g1xB1 THR 3 HG23 -0.00 0.07 0.03 -0.04 1.22 1.28 1g1xB1 LYS 4 H -0.00 0.22 0.17 -0.55 8.42 8.25 1g1xB1 LYS 4 HA -0.00 0.13 0.34 -0.75 4.32 4.03 1g1xB1 LYS 4 HB2 -0.00 0.05 0.06 -0.04 1.87 1.94 1g1xB1 LYS 4 HB3 -0.00 0.07 0.13 -0.04 1.79 1.95 1g1xB1 LYS 4 HG2 -0.00 0.00 -0.03 -0.04 1.46 1.38 1g1xB1 LYS 4 HG3 -0.00 0.08 0.03 -0.04 1.46 1.52 1g1xB1 LYS 4 HD2 -0.00 -0.30 0.22 -0.04 1.69 1.57 1g1xB1 LYS 4 HD3 -0.00 0.08 0.07 -0.04 1.68 1.79 1g1xB1 LYS 4 HE2 -0.00 0.07 0.05 -0.04 2.99 3.07 1g1xB1 LYS 4 HE3 -0.00 0.00 0.12 -0.04 2.99 3.07 1g1xB1 GLU 5 H 0.00 0.05 -0.22 -0.55 8.60 7.89 1g1xB1 GLU 5 HA 0.00 0.16 0.53 -0.75 4.29 4.23 1g1xB1 GLU 5 HB2 0.00 0.08 -0.03 -0.04 2.09 2.10 1g1xB1 GLU 5 HB3 0.00 0.07 0.06 -0.04 1.99 2.09 1g1xB1 GLU 5 HG2 0.00 -0.17 0.08 -0.04 2.34 2.20 1g1xB1 GLU 5 HG3 0.00 0.11 0.03 -0.04 2.34 2.44 1g1xB1 GLU 6 H 0.00 0.07 -0.06 -0.55 8.60 8.06 1g1xB1 GLU 6 HA 0.01 0.10 0.36 -0.75 4.29 4.00 1g1xB1 GLU 6 HB2 0.01 0.07 0.06 -0.04 2.09 2.19 1g1xB1 GLU 6 HB3 0.01 0.04 0.11 -0.04 1.99 2.10 1g1xB1 GLU 6 HG2 0.00 -0.16 0.11 -0.04 2.34 2.25 1g1xB1 GLU 6 HG3 0.00 0.24 0.05 -0.04 2.34 2.59 1g1xB1 LYS 7 H 0.00 0.21 -0.71 -0.55 8.42 7.37 1g1xB1 LYS 7 HA 0.01 0.09 0.44 -0.75 4.32 4.10 1g1xB1 LYS 7 HB2 -0.00 0.13 -0.05 -0.04 1.87 1.91 1g1xB1 LYS 7 HB3 -0.00 0.07 0.08 -0.04 1.79 1.89 1g1xB1 LYS 7 HG2 -0.01 -0.00 -0.14 -0.04 1.46 1.27 1g1xB1 LYS 7 HG3 -0.00 -0.04 0.01 -0.04 1.46 1.38 1g1xB1 LYS 7 HD2 -0.01 0.00 -0.05 -0.04 1.69 1.59 1g1xB1 LYS 7 HD3 -0.01 0.02 -0.09 -0.04 1.68 1.55 1g1xB1 LYS 7 HE2 -0.01 -0.03 -0.12 -0.04 2.99 2.78 1g1xB1 LYS 7 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1g1xB1 GLN 8 H 0.00 0.50 0.01 -0.55 8.47 8.44 1g1xB1 GLN 8 HA 0.01 0.02 0.50 -0.75 4.36 4.13 1g1xB1 GLN 8 HB2 0.00 -0.04 0.10 -0.04 2.15 2.17 1g1xB1 GLN 8 HB3 0.00 0.04 0.17 -0.04 2.02 2.19 1g1xB1 GLN 8 HG2 0.00 0.11 0.32 -0.04 2.40 2.79 1g1xB1 GLN 8 HG3 0.01 0.07 -0.09 -0.04 2.39 2.34 1g1xB1 GLN 8 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 1g1xB1 GLN 8 HE22 0.00 -0.03 0.03 -0.04 7.69 7.66 1g1xB1 LYS 9 H 0.01 0.31 -0.50 -0.55 8.42 7.69 1g1xB1 LYS 9 HA 0.01 0.04 0.42 -0.75 4.32 4.04 1g1xB1 LYS 9 HB2 0.01 0.02 0.09 -0.04 1.87 1.95 1g1xB1 LYS 9 HB3 0.02 0.21 0.06 -0.04 1.79 2.04 1g1xB1 LYS 9 HG2 0.01 -0.02 0.05 -0.04 1.46 1.46 1g1xB1 LYS 9 HG3 0.01 -0.04 0.00 -0.04 1.46 1.39 1g1xB1 LYS 9 HD2 0.02 -0.01 -0.16 -0.04 1.69 1.50 1g1xB1 LYS 9 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 1g1xB1 LYS 9 HE2 0.02 -0.04 -0.00 -0.04 2.99 2.92 1g1xB1 LYS 9 HE3 0.03 0.05 -0.10 -0.04 2.99 2.94 1g1xB1 VAL 10 H 0.04 0.30 -0.37 -0.55 8.24 7.66 1g1xB1 VAL 10 HA 0.15 0.08 0.44 -0.75 4.13 4.05 1g1xB1 VAL 10 HB 0.04 0.19 0.15 -0.04 2.12 2.45 1g1xB1 VAL 10 HG13 0.07 -0.01 -0.15 -0.04 0.97 0.83 1g1xB1 VAL 10 HG23 0.05 0.05 0.04 -0.04 0.95 1.05 1g1xB1 ILE 11 H 0.04 0.24 -0.13 -0.55 8.25 7.86 1g1xB1 ILE 11 HA 0.07 0.01 0.44 -0.75 4.18 3.95 1g1xB1 ILE 11 HB 0.01 0.03 0.21 -0.04 1.89 2.09 1g1xB1 ILE 11 HG12 0.00 -0.02 0.01 -0.04 1.49 1.44 1g1xB1 ILE 11 HG13 0.01 0.31 0.06 -0.04 1.21 1.54 1g1xB1 ILE 11 HG23 -0.02 -0.03 0.00 -0.04 0.93 0.84 1g1xB1 ILE 11 HD13 -0.01 -0.02 -0.02 -0.04 0.88 0.79 1g1xB1 GLN 12 H 0.02 0.66 -0.10 -0.55 8.47 8.50 1g1xB1 GLN 12 HA -0.01 -0.00 0.42 -0.75 4.36 4.02 1g1xB1 GLN 12 HB2 -0.00 0.11 0.13 -0.04 2.15 2.35 1g1xB1 GLN 12 HB3 -0.01 -0.01 0.01 -0.04 2.02 1.96 1g1xB1 GLN 12 HG2 -0.01 -0.06 0.04 -0.04 2.40 2.33 1g1xB1 GLN 12 HG3 -0.00 -0.02 0.07 -0.04 2.39 2.40 1g1xB1 GLN 12 HE21 -0.00 -0.03 -0.02 -0.04 6.97 6.88 1g1xB1 GLN 12 HE22 -0.00 -0.04 -0.00 -0.04 7.69 7.60 1g1xB1 GLU 13 H 0.03 0.26 -0.40 -0.55 8.60 7.94 1g1xB1 GLU 13 HA -0.14 0.03 0.39 -0.75 4.29 3.81 1g1xB1 GLU 13 HB2 -0.07 0.04 0.12 -0.04 2.09 2.14 1g1xB1 GLU 13 HB3 -0.01 0.09 0.13 -0.04 1.99 2.15 1g1xB1 GLU 13 HG2 -0.32 -0.02 -0.02 -0.04 2.34 1.95 1g1xB1 GLU 13 HG3 -1.01 0.00 -0.20 -0.04 2.34 1.09 1g1xB1 PHE 14 H 0.21 0.31 -0.20 -0.55 8.34 8.11 1g1xB1 PHE 14 HA -0.02 0.22 0.74 -0.75 4.62 4.81 1g1xB1 PHE 14 HB2 -0.02 0.03 -0.03 -0.04 3.15 3.08 1g1xB1 PHE 14 HB3 -0.02 -0.19 -0.15 -0.04 3.06 2.66 1g1xB1 PHE 14 HD2 -0.01 0.15 -0.01 -0.04 7.28 7.37 1g1xB1 PHE 14 HE2 -0.01 -0.01 -0.10 -0.04 7.38 7.22 1g1xB1 PHE 14 HZ -0.01 0.10 -0.12 -0.04 7.32 7.25 1g1xB1 ALA 15 H 0.03 0.43 -0.14 -0.55 8.40 8.18 1g1xB1 ALA 15 HA -0.05 -0.21 0.37 -0.75 4.34 3.69 1g1xB1 ALA 15 HB3 -0.09 0.06 0.17 -0.04 1.41 1.50 1g1xB1 ARG 16 H -0.14 -0.07 0.23 -0.55 8.46 7.93 1g1xB1 ARG 16 HA 0.06 0.21 0.63 -0.75 4.34 4.48 1g1xB1 ARG 16 HB2 0.08 -0.12 0.13 -0.04 1.90 1.95 1g1xB1 ARG 16 HB3 0.22 0.04 0.09 -0.04 1.80 2.11 1g1xB1 ARG 16 HG2 0.07 0.14 0.05 -0.04 1.67 1.90 1g1xB1 ARG 16 HG3 0.06 -0.16 0.07 -0.04 1.67 1.60 1g1xB1 ARG 16 HD2 0.11 0.06 0.05 -0.04 3.22 3.40 1g1xB1 ARG 16 HD3 0.08 -0.02 0.04 -0.04 3.22 3.27 1g1xB1 PHE 17 H -0.27 0.16 -0.01 -0.55 8.34 7.66 1g1xB1 PHE 17 HA 0.01 0.17 0.34 -0.75 4.62 4.38 1g1xB1 PHE 17 HB2 0.01 0.07 0.11 -0.04 3.15 3.30 1g1xB1 PHE 17 HB3 0.01 0.17 -0.05 -0.04 3.06 3.16 1g1xB1 PHE 17 HD2 0.01 0.16 -0.34 -0.04 7.28 7.07 1g1xB1 PHE 17 HE2 0.02 0.03 -0.16 -0.04 7.38 7.22 1g1xB1 PHE 17 HZ 0.01 0.00 -0.12 -0.04 7.32 7.18 1g1xB1 PRO 18 HA -0.01 0.08 0.71 -0.51 4.44 4.71 1g1xB1 PRO 18 HB2 0.10 0.02 0.14 -0.04 2.28 2.50 1g1xB1 PRO 18 HB3 0.05 0.04 0.08 -0.04 2.02 2.15 1g1xB1 PRO 18 HG2 0.07 0.05 0.07 -0.04 2.03 2.18 1g1xB1 PRO 18 HG3 0.05 0.09 0.00 -0.04 2.03 2.13 1g1xB1 PRO 18 HD2 0.20 0.10 0.20 -0.04 3.68 4.14 1g1xB1 PRO 18 HD3 0.15 0.15 0.15 -0.04 3.65 4.06 1g1xB1 GLY 19 H -0.08 0.22 0.23 -0.55 8.43 8.24 1g1xB1 GLY 19 HA2 -0.01 0.01 0.29 -0.51 4.01 3.79 1g1xB1 GLY 19 HA3 0.08 0.23 0.86 -0.51 4.01 4.67 1g1xB1 ASP 20 H -0.47 0.32 0.01 -0.55 8.40 7.72 1g1xB1 ASP 20 HA -0.41 0.04 0.60 -0.75 4.63 4.11 1g1xB1 ASP 20 HB2 -1.75 0.09 0.06 -0.04 2.71 1.07 1g1xB1 ASP 20 HB3 -0.53 0.13 0.31 -0.04 2.70 2.56 1g1xB1 THR 21 H -0.10 -0.00 0.25 -0.55 8.28 7.88 1g1xB1 THR 21 HA -0.06 0.22 0.82 -0.75 4.39 4.62 1g1xB1 THR 21 HB -0.03 0.01 0.07 -0.04 4.32 4.33 1g1xB1 THR 21 HG23 -0.04 0.01 -0.31 -0.04 1.22 0.84 1g1xB1 GLY 22 H -0.05 -0.09 0.17 -0.55 8.43 7.92 1g1xB1 GLY 22 HA2 -0.02 0.30 0.90 -0.51 4.01 4.68 1g1xB1 GLY 22 HA3 -0.01 0.07 0.31 -0.51 4.01 3.86 1g1xB1 SER 23 H -0.03 0.02 -0.01 -0.55 8.46 7.89 1g1xB1 SER 23 HA 0.03 0.17 0.51 -0.75 4.49 4.46 1g1xB1 SER 23 HB2 0.05 0.09 0.11 -0.04 3.95 4.17 1g1xB1 SER 23 HB3 -0.01 -0.01 0.13 -0.04 3.93 4.01 1g1xB1 THR 24 H 0.07 0.20 0.15 -0.55 8.28 8.15 1g1xB1 THR 24 HA 0.04 0.10 0.25 -0.75 4.39 4.02 1g1xB1 THR 24 HB 0.11 -0.03 0.05 -0.04 4.32 4.41 1g1xB1 THR 24 HG23 0.14 0.02 -0.07 -0.04 1.22 1.27 1g1xB1 GLU 25 H 0.06 0.04 -0.37 -0.55 8.60 7.78 1g1xB1 GLU 25 HA 0.02 0.06 0.28 -0.75 4.29 3.90 1g1xB1 GLU 25 HB2 0.08 -0.11 0.03 -0.04 2.09 2.04 1g1xB1 GLU 25 HB3 0.18 0.15 -0.06 -0.04 1.99 2.21 1g1xB1 GLU 25 HG2 0.12 0.13 0.00 -0.04 2.34 2.55 1g1xB1 GLU 25 HG3 0.09 -0.01 -0.02 -0.04 2.34 2.36 1g1xB1 VAL 26 H 0.02 0.04 -0.19 -0.55 8.24 7.56 1g1xB1 VAL 26 HA -0.03 0.07 0.29 -0.75 4.13 3.70 1g1xB1 VAL 26 HB -0.02 -0.05 -0.16 -0.04 2.12 1.85 1g1xB1 VAL 26 HG13 -0.02 0.02 -0.18 -0.04 0.97 0.75 1g1xB1 VAL 26 HG23 0.02 0.01 -0.20 -0.04 0.95 0.74 1g1xB1 GLN 27 H -0.03 0.57 -0.39 -0.55 8.47 8.07 1g1xB1 GLN 27 HA -0.04 -0.01 0.22 -0.75 4.36 3.77 1g1xB1 GLN 27 HB2 -0.01 0.10 -0.02 -0.04 2.15 2.18 1g1xB1 GLN 27 HB3 -0.03 -0.04 -0.09 -0.04 2.02 1.83 1g1xB1 GLN 27 HG2 -0.03 -0.03 -0.06 -0.04 2.40 2.24 1g1xB1 GLN 27 HG3 -0.02 0.01 -0.49 -0.04 2.39 1.85 1g1xB1 GLN 27 HE21 -0.03 -0.08 0.00 -0.04 6.97 6.82 1g1xB1 GLN 27 HE22 -0.00 0.37 -0.06 -0.04 7.69 7.95 1g1xB1 VAL 28 H -0.07 0.70 -0.20 -0.55 8.24 8.12 1g1xB1 VAL 28 HA -0.06 -0.01 0.48 -0.75 4.13 3.78 1g1xB1 VAL 28 HB -0.10 0.11 0.11 -0.04 2.12 2.20 1g1xB1 VAL 28 HG13 -0.07 -0.02 -0.14 -0.04 0.97 0.70 1g1xB1 VAL 28 HG23 0.01 0.05 -0.04 -0.04 0.95 0.93 1g1xB1 ALA 29 H -0.32 0.64 0.02 -0.55 8.40 8.20 1g1xB1 ALA 29 HA -0.44 0.03 0.41 -0.75 4.34 3.59 1g1xB1 ALA 29 HB3 -1.03 0.02 0.09 -0.04 1.41 0.45 1g1xB1 LEU 30 H -0.16 0.77 -0.09 -0.55 8.37 8.34 1g1xB1 LEU 30 HA -0.07 -0.01 0.36 -0.75 4.35 3.88 1g1xB1 LEU 30 HB2 -0.07 0.23 0.04 -0.04 1.64 1.80 1g1xB1 LEU 30 HB3 -0.05 0.03 -0.07 -0.04 1.64 1.50 1g1xB1 LEU 30 HG -0.03 -0.05 -0.02 -0.04 1.64 1.50 1g1xB1 LEU 30 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.85 1g1xB1 LEU 30 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.75 1g1xB1 LEU 31 H -0.08 0.44 -0.33 -0.55 8.37 7.86 1g1xB1 LEU 31 HA -0.04 -0.00 0.47 -0.75 4.35 4.03 1g1xB1 LEU 31 HB2 -0.05 0.21 0.19 -0.04 1.64 1.95 1g1xB1 LEU 31 HB3 -0.04 0.05 0.02 -0.04 1.64 1.62 1g1xB1 LEU 31 HG -0.03 -0.02 0.05 -0.04 1.64 1.60 1g1xB1 LEU 31 HD13 -0.02 0.00 0.02 -0.04 0.93 0.89 1g1xB1 LEU 31 HD23 -0.03 -0.04 0.05 -0.04 0.89 0.83 1g1xB1 THR 32 H -0.09 0.56 -0.19 -0.55 8.28 8.01 1g1xB1 THR 32 HA -0.04 -0.03 0.43 -0.75 4.39 3.99 1g1xB1 THR 32 HB -0.09 0.14 0.20 -0.04 4.32 4.53 1g1xB1 THR 32 HG23 -0.03 -0.01 0.02 -0.04 1.22 1.16 1g1xB1 LEU 33 H -0.06 0.53 -0.14 -0.55 8.37 8.15 1g1xB1 LEU 33 HA -0.01 0.01 0.34 -0.75 4.35 3.94 1g1xB1 LEU 33 HB2 -0.03 0.07 0.13 -0.04 1.64 1.77 1g1xB1 LEU 33 HB3 -0.02 0.10 0.09 -0.04 1.64 1.77 1g1xB1 LEU 33 HG 0.00 0.01 0.02 -0.04 1.64 1.63 1g1xB1 LEU 33 HD13 -0.00 -0.01 -0.05 -0.04 0.93 0.82 1g1xB1 LEU 33 HD23 -0.00 -0.03 -0.08 -0.04 0.89 0.74 1g1xB1 ARG 34 H -0.03 0.41 -0.30 -0.55 8.46 7.98 1g1xB1 ARG 34 HA -0.02 -0.04 0.35 -0.75 4.34 3.88 1g1xB1 ARG 34 HB2 -0.03 0.14 0.15 -0.04 1.90 2.12 1g1xB1 ARG 34 HB3 -0.03 -0.08 0.02 -0.04 1.80 1.68 1g1xB1 ARG 34 HG2 -0.02 -0.09 0.04 -0.04 1.67 1.55 1g1xB1 ARG 34 HG3 -0.03 0.43 0.21 -0.04 1.67 2.24 1g1xB1 ARG 34 HD2 -0.03 -0.03 -0.04 -0.04 3.22 3.08 1g1xB1 ARG 34 HD3 -0.03 -0.01 0.01 -0.04 3.22 3.15 1g1xB1 ILE 35 H -0.03 0.89 0.02 -0.55 8.25 8.58 1g1xB1 ILE 35 HA -0.02 -0.04 0.46 -0.75 4.18 3.83 1g1xB1 ILE 35 HB -0.02 0.09 0.25 -0.04 1.89 2.17 1g1xB1 ILE 35 HG12 -0.03 -0.10 -0.01 -0.04 1.49 1.31 1g1xB1 ILE 35 HG13 -0.03 0.27 0.05 -0.04 1.21 1.45 1g1xB1 ILE 35 HG23 -0.02 -0.02 -0.07 -0.04 0.93 0.78 1g1xB1 ILE 35 HD13 -0.02 -0.00 -0.14 -0.04 0.88 0.67 1g1xB1 ASN 36 H -0.01 0.84 -0.03 -0.55 8.53 8.79 1g1xB1 ASN 36 HA 0.00 -0.04 0.32 -0.75 4.76 4.29 1g1xB1 ASN 36 HB2 -0.00 0.19 0.21 -0.04 2.88 3.24 1g1xB1 ASN 36 HB3 0.01 -0.08 -0.02 -0.04 2.79 2.66 1g1xB1 ASN 36 HD21 0.00 0.02 -0.03 -0.04 7.03 6.98 1g1xB1 ASN 36 HD22 0.00 -0.04 -0.05 -0.04 7.74 7.61 1g1xB1 ARG 37 H 0.00 0.60 -0.09 -0.55 8.46 8.42 1g1xB1 ARG 37 HA 0.03 0.05 0.57 -0.75 4.34 4.22 1g1xB1 ARG 37 HB2 0.02 -0.06 0.09 -0.04 1.90 1.91 1g1xB1 ARG 37 HB3 0.01 0.04 0.10 -0.04 1.80 1.90 1g1xB1 ARG 37 HG2 -0.01 0.11 0.08 -0.04 1.67 1.81 1g1xB1 ARG 37 HG3 -0.00 0.08 -0.21 -0.04 1.67 1.50 1g1xB1 ARG 37 HD2 -0.00 -0.03 -0.08 -0.04 3.22 3.08 1g1xB1 ARG 37 HD3 -0.01 -0.04 -0.08 -0.04 3.22 3.06 1g1xB1 LEU 38 H 0.01 0.57 -0.25 -0.55 8.37 8.15 1g1xB1 LEU 38 HA 0.06 -0.01 0.54 -0.75 4.35 4.19 1g1xB1 LEU 38 HB2 -0.01 0.28 0.22 -0.04 1.64 2.09 1g1xB1 LEU 38 HB3 -0.00 0.04 0.15 -0.04 1.64 1.78 1g1xB1 LEU 38 HG -0.03 -0.04 0.03 -0.04 1.64 1.56 1g1xB1 LEU 38 HD13 -0.03 0.01 -0.03 -0.04 0.93 0.84 1g1xB1 LEU 38 HD23 0.09 -0.02 0.02 -0.04 0.89 0.93 1g1xB1 SER 39 H 0.02 0.68 0.03 -0.55 8.46 8.64 1g1xB1 SER 39 HA 0.02 0.01 0.38 -0.75 4.49 4.14 1g1xB1 SER 39 HB2 0.01 0.09 0.04 -0.04 3.95 4.05 1g1xB1 SER 39 HB3 0.01 -0.03 0.01 -0.04 3.93 3.88 1g1xB1 GLU 40 H 0.04 0.42 -0.23 -0.55 8.60 8.28 1g1xB1 GLU 40 HA 0.03 0.03 0.43 -0.75 4.29 4.02 1g1xB1 GLU 40 HB2 0.05 0.08 0.15 -0.04 2.09 2.33 1g1xB1 GLU 40 HB3 0.04 -0.05 0.02 -0.04 1.99 1.96 1g1xB1 GLU 40 HG2 0.02 -0.05 0.04 -0.04 2.34 2.31 1g1xB1 GLU 40 HG3 0.02 0.22 0.14 -0.04 2.34 2.69 1g1xB1 HIS 41 H 0.14 0.52 -0.22 -0.55 8.41 8.31 1g1xB1 HIS 41 HA 0.10 -0.06 0.33 -0.75 4.63 4.24 1g1xB1 HIS 41 HB2 0.02 -0.04 0.15 -0.04 3.26 3.35 1g1xB1 HIS 41 HB3 0.02 0.14 0.28 -0.04 3.20 3.59 1g1xB1 HIS 41 HD2 -0.01 -0.03 0.01 -0.04 6.97 6.90 1g1xB1 HIS 41 HE1 -0.11 -0.09 -0.03 -0.04 7.75 7.48 1g1xB1 LEU 42 H 0.09 0.69 -0.17 -0.55 8.37 8.44 1g1xB1 LEU 42 HA -0.16 0.06 0.38 -0.75 4.35 3.88 1g1xB1 LEU 42 HB2 0.06 0.04 0.11 -0.04 1.64 1.80 1g1xB1 LEU 42 HB3 0.10 -0.06 0.07 -0.04 1.64 1.71 1g1xB1 LEU 42 HG 0.25 0.03 0.00 -0.04 1.64 1.89 1g1xB1 LEU 42 HD13 -0.01 -0.04 -0.05 -0.04 0.93 0.78 1g1xB1 LEU 42 HD23 0.16 -0.02 -0.01 -0.04 0.89 0.98 1g1xB1 LYS 43 H -0.00 0.41 -0.53 -0.55 8.42 7.74 1g1xB1 LYS 43 HA 0.01 -0.08 0.40 -0.75 4.32 3.90 1g1xB1 LYS 43 HB2 0.01 0.06 0.22 -0.04 1.87 2.12 1g1xB1 LYS 43 HB3 -0.01 -0.01 0.06 -0.04 1.79 1.79 1g1xB1 LYS 43 HG2 -0.01 -0.06 0.04 -0.04 1.46 1.40 1g1xB1 LYS 43 HG3 0.01 -0.03 0.07 -0.04 1.46 1.47 1g1xB1 LYS 43 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 1g1xB1 LYS 43 HD3 0.00 -0.02 0.00 -0.04 1.68 1.62 1g1xB1 LYS 43 HE2 0.00 -0.03 -0.00 -0.04 2.99 2.92 1g1xB1 LYS 43 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.93 1g1xB1 VAL 44 H -0.07 0.39 -0.36 -0.55 8.24 7.64 1g1xB1 VAL 44 HA -0.10 0.04 0.63 -0.75 4.13 3.94 1g1xB1 VAL 44 HB -0.20 0.19 0.06 -0.04 2.12 2.13 1g1xB1 VAL 44 HG13 -0.44 -0.17 0.16 -0.04 0.97 0.48 1g1xB1 VAL 44 HG23 -0.09 -0.00 -0.03 -0.04 0.95 0.79 1g1xB1 HIS 45 H -0.37 0.07 0.12 -0.55 8.41 7.68 1g1xB1 HIS 45 HA -0.07 -0.08 0.37 -0.75 4.63 4.09 1g1xB1 HIS 45 HB2 -0.48 0.33 -0.15 -0.04 3.26 2.91 1g1xB1 HIS 45 HB3 -0.13 -0.14 0.17 -0.04 3.20 3.05 1g1xB1 HIS 45 HD2 -0.01 -0.04 0.04 -0.04 6.97 6.92 1g1xB1 HIS 45 HE1 0.07 0.01 0.01 -0.04 7.75 7.79 1g1xB1 LYS 46 H -0.02 0.05 -0.25 -0.55 8.42 7.64 1g1xB1 LYS 46 HA 0.04 0.31 0.43 -0.75 4.32 4.34 1g1xB1 LYS 46 HB2 0.01 -0.09 -0.03 -0.04 1.87 1.72 1g1xB1 LYS 46 HB3 0.03 -0.00 0.11 -0.04 1.79 1.88 1g1xB1 LYS 46 HG2 -0.01 0.35 -0.18 -0.04 1.46 1.57 1g1xB1 LYS 46 HG3 -0.02 -0.14 -0.05 -0.04 1.46 1.21 1g1xB1 LYS 46 HD2 -0.00 -0.09 0.01 -0.04 1.69 1.57 1g1xB1 LYS 46 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 1g1xB1 LYS 46 HE2 -0.00 -0.09 0.04 -0.04 2.99 2.90 1g1xB1 LYS 46 HE3 -0.00 0.28 0.08 -0.04 2.99 3.31 1g1xB1 LYS 47 H -0.00 -0.05 -0.69 -0.55 8.42 7.13 1g1xB1 LYS 47 HA -0.17 0.25 0.83 -0.75 4.32 4.47 1g1xB1 LYS 47 HB2 -0.04 -0.01 0.01 -0.04 1.87 1.78 1g1xB1 LYS 47 HB3 -0.13 -0.01 0.17 -0.04 1.79 1.78 1g1xB1 LYS 47 HG2 0.00 0.07 -0.08 -0.04 1.46 1.41 1g1xB1 LYS 47 HG3 -0.01 -0.07 -0.16 -0.04 1.46 1.18 1g1xB1 LYS 47 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1g1xB1 LYS 47 HD3 -0.00 0.01 0.01 -0.04 1.68 1.65 1g1xB1 LYS 47 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 1g1xB1 LYS 47 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1g1xB1 ASP 48 H -0.01 0.56 -0.30 -0.55 8.40 8.11 1g1xB1 ASP 48 HA -0.04 0.10 0.75 -0.75 4.63 4.69 1g1xB1 ASP 48 HB2 0.06 0.03 0.09 -0.04 2.71 2.85 1g1xB1 ASP 48 HB3 0.13 0.16 0.20 -0.04 2.70 3.15 1g1xB1 HIS 49 H -0.39 0.37 -0.21 -0.55 8.41 7.63 1g1xB1 HIS 49 HA 0.05 0.13 0.32 -0.75 4.63 4.38 1g1xB1 HIS 49 HB2 0.05 -0.05 0.09 -0.04 3.26 3.31 1g1xB1 HIS 49 HB3 -0.03 0.03 0.02 -0.04 3.20 3.18 1g1xB1 HIS 49 HD2 0.06 -0.02 0.05 -0.04 6.97 7.01 1g1xB1 HIS 49 HE1 -0.01 0.07 0.04 -0.04 7.75 7.81 1g1xB1 HIS 50 H 0.40 0.13 -0.09 -0.55 8.41 8.31 1g1xB1 HIS 50 HA 0.08 0.08 0.34 -0.75 4.63 4.38 1g1xB1 HIS 50 HB2 0.03 -0.04 0.12 -0.04 3.26 3.32 1g1xB1 HIS 50 HB3 0.03 0.06 -0.01 -0.04 3.20 3.24 1g1xB1 HIS 50 HD2 0.02 0.02 0.01 -0.04 6.97 6.98 1g1xB1 HIS 50 HE1 0.06 0.03 0.03 -0.04 7.75 7.83 1g1xB1 SER 51 H 0.16 0.12 -0.15 -0.55 8.46 8.04 1g1xB1 SER 51 HA 0.07 0.04 0.42 -0.75 4.49 4.26 1g1xB1 SER 51 HB2 0.00 0.01 0.11 -0.04 3.95 4.03 1g1xB1 SER 51 HB3 0.03 -0.03 0.10 -0.04 3.93 3.99 1g1xB1 HIS 52 H 0.22 0.39 -0.46 -0.55 8.41 8.01 1g1xB1 HIS 52 HA 0.07 0.02 0.44 -0.75 4.63 4.40 1g1xB1 HIS 52 HB2 0.09 0.11 0.09 -0.04 3.26 3.52 1g1xB1 HIS 52 HB3 0.09 0.11 0.16 -0.04 3.20 3.52 1g1xB1 HIS 52 HD2 0.06 0.10 0.01 -0.04 6.97 7.09 1g1xB1 HIS 52 HE1 0.02 -0.02 -0.00 -0.04 7.75 7.70 1g1xB1 ARG 53 H 0.14 0.61 -0.10 -0.55 8.46 8.56 1g1xB1 ARG 53 HA 0.11 -0.00 0.45 -0.75 4.34 4.14 1g1xB1 ARG 53 HB2 0.02 -0.03 0.12 -0.04 1.90 1.98 1g1xB1 ARG 53 HB3 0.04 0.27 0.21 -0.04 1.80 2.28 1g1xB1 ARG 53 HG2 0.02 -0.02 -0.21 -0.04 1.67 1.42 1g1xB1 ARG 53 HG3 0.02 -0.04 0.04 -0.04 1.67 1.65 1g1xB1 ARG 53 HD2 -0.04 -0.01 0.00 -0.04 3.22 3.13 1g1xB1 ARG 53 HD3 -0.01 -0.00 -0.01 -0.04 3.22 3.15 1g1xB1 GLY 54 H 0.04 0.28 -0.31 -0.55 8.43 7.89 1g1xB1 GLY 54 HA2 0.00 -0.00 0.36 -0.51 4.01 3.86 1g1xB1 GLY 54 HA3 0.00 0.06 0.30 -0.51 4.01 3.86 1g1xB1 LEU 55 H -0.05 0.38 -0.27 -0.55 8.37 7.88 1g1xB1 LEU 55 HA -0.06 0.02 0.44 -0.75 4.35 3.99 1g1xB1 LEU 55 HB2 -0.19 0.07 0.20 -0.04 1.64 1.68 1g1xB1 LEU 55 HB3 -0.30 0.03 0.15 -0.04 1.64 1.48 1g1xB1 LEU 55 HG -0.08 0.01 -0.02 -0.04 1.64 1.51 1g1xB1 LEU 55 HD13 -0.19 0.01 -0.03 -0.04 0.93 0.68 1g1xB1 LEU 55 HD23 -0.06 -0.02 0.01 -0.04 0.89 0.78 1g1xB1 LEU 56 H -0.09 0.56 0.02 -0.55 8.37 8.31 1g1xB1 LEU 56 HA -0.02 -0.01 0.37 -0.75 4.35 3.94 1g1xB1 LEU 56 HB2 0.05 0.18 0.24 -0.04 1.64 2.06 1g1xB1 LEU 56 HB3 0.03 -0.02 -0.02 -0.04 1.64 1.59 1g1xB1 LEU 56 HG 0.06 -0.03 0.04 -0.04 1.64 1.67 1g1xB1 LEU 56 HD13 0.06 0.00 0.05 -0.04 0.93 1.00 1g1xB1 LEU 56 HD23 0.19 0.01 -0.01 -0.04 0.89 1.05 1g1xB1 MET 57 H -0.01 0.45 -0.40 -0.55 8.47 7.96 1g1xB1 MET 57 HA -0.00 0.01 0.50 -0.75 4.52 4.28 1g1xB1 MET 57 HB2 -0.01 0.11 0.05 -0.04 2.15 2.26 1g1xB1 MET 57 HB3 -0.00 -0.07 0.08 -0.04 2.03 2.00 1g1xB1 MET 57 HG2 0.01 -0.08 -0.01 -0.04 2.63 2.51 1g1xB1 MET 57 HG3 0.01 0.45 0.07 -0.04 2.56 3.05 1g1xB1 MET 57 HE3 0.00 -0.01 -0.05 -0.04 2.10 2.00 1g1xB1 MET 58 H -0.02 0.57 -0.09 -0.55 8.47 8.38 1g1xB1 MET 58 HA -0.02 0.00 0.57 -0.75 4.52 4.32 1g1xB1 MET 58 HB2 -0.03 0.15 0.30 -0.04 2.15 2.53 1g1xB1 MET 58 HB3 -0.02 -0.07 0.04 -0.04 2.03 1.93 1g1xB1 MET 58 HG2 -0.02 -0.09 0.05 -0.04 2.63 2.53 1g1xB1 MET 58 HG3 -0.02 0.39 0.13 -0.04 2.56 3.02 1g1xB1 MET 58 HE3 -0.03 -0.02 -0.05 -0.04 2.10 1.96 1g1xB1 VAL 59 H -0.02 0.72 0.04 -0.55 8.24 8.42 1g1xB1 VAL 59 HA -0.01 0.01 0.40 -0.75 4.13 3.78 1g1xB1 VAL 59 HB -0.01 0.15 0.07 -0.04 2.12 2.30 1g1xB1 VAL 59 HG13 0.00 -0.02 -0.04 -0.04 0.97 0.88 1g1xB1 VAL 59 HG23 -0.03 0.06 -0.02 -0.04 0.95 0.92 1g1xB1 GLY 60 H -0.00 0.36 -0.37 -0.55 8.43 7.86 1g1xB1 GLY 60 HA2 0.01 0.03 0.49 -0.51 4.01 4.03 1g1xB1 GLY 60 HA3 0.00 0.09 0.30 -0.51 4.01 3.89 1g1xB1 GLN 61 H -0.01 0.53 -0.11 -0.55 8.47 8.33 1g1xB1 GLN 61 HA -0.00 0.00 0.42 -0.75 4.36 4.03 1g1xB1 GLN 61 HB2 -0.01 0.04 0.16 -0.04 2.15 2.29 1g1xB1 GLN 61 HB3 -0.01 0.13 0.21 -0.04 2.02 2.30 1g1xB1 GLN 61 HG2 -0.02 0.00 -0.02 -0.04 2.40 2.32 1g1xB1 GLN 61 HG3 -0.01 -0.04 -0.26 -0.04 2.39 2.03 1g1xB1 GLN 61 HE21 -0.03 0.01 -0.02 -0.04 6.97 6.90 1g1xB1 GLN 61 HE22 -0.01 -0.10 0.05 -0.04 7.69 7.59 1g1xB1 ARG 62 H -0.00 0.53 -0.25 -0.55 8.46 8.18 1g1xB1 ARG 62 HA 0.00 -0.00 0.38 -0.75 4.34 3.96 1g1xB1 ARG 62 HB2 -0.01 0.06 0.10 -0.04 1.90 2.00 1g1xB1 ARG 62 HB3 -0.00 0.14 0.13 -0.04 1.80 2.03 1g1xB1 ARG 62 HG2 0.01 -0.03 -0.17 -0.04 1.67 1.44 1g1xB1 ARG 62 HG3 -0.01 -0.06 0.06 -0.04 1.67 1.61 1g1xB1 ARG 62 HD2 -0.03 0.01 -0.02 -0.04 3.22 3.14 1g1xB1 ARG 62 HD3 -0.03 -0.00 -0.05 -0.04 3.22 3.10 1g1xB1 ARG 63 H 0.01 0.46 -0.22 -0.55 8.46 8.16 1g1xB1 ARG 63 HA 0.04 -0.02 0.39 -0.75 4.34 4.00 1g1xB1 ARG 63 HB2 0.02 0.20 0.22 -0.04 1.90 2.30 1g1xB1 ARG 63 HB3 0.02 -0.05 -0.03 -0.04 1.80 1.70 1g1xB1 ARG 63 HG2 0.03 -0.06 0.06 -0.04 1.67 1.66 1g1xB1 ARG 63 HG3 0.02 0.02 0.09 -0.04 1.67 1.77 1g1xB1 ARG 63 HD2 0.01 0.06 0.03 -0.04 3.22 3.28 1g1xB1 ARG 63 HD3 0.02 -0.04 0.02 -0.04 3.22 3.17 1g1xB1 ARG 64 H 0.02 0.49 -0.20 -0.55 8.46 8.21 1g1xB1 ARG 64 HA 0.03 -0.01 0.41 -0.75 4.34 4.02 1g1xB1 ARG 64 HB2 0.01 0.15 0.15 -0.04 1.90 2.17 1g1xB1 ARG 64 HB3 0.01 -0.06 0.01 -0.04 1.80 1.73 1g1xB1 ARG 64 HG2 0.01 -0.05 0.02 -0.04 1.67 1.61 1g1xB1 ARG 64 HG3 0.01 0.15 0.07 -0.04 1.67 1.86 1g1xB1 ARG 64 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.15 1g1xB1 ARG 64 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.13 1g1xB1 LEU 65 H 0.03 0.55 -0.23 -0.55 8.37 8.18 1g1xB1 LEU 65 HA 0.08 0.01 0.51 -0.75 4.35 4.19 1g1xB1 LEU 65 HB2 0.04 0.18 0.19 -0.04 1.64 2.01 1g1xB1 LEU 65 HB3 0.06 -0.10 0.00 -0.04 1.64 1.56 1g1xB1 LEU 65 HG 0.00 0.20 0.02 -0.04 1.64 1.81 1g1xB1 LEU 65 HD13 -0.01 -0.03 -0.13 -0.04 0.93 0.72 1g1xB1 LEU 65 HD23 -0.03 -0.03 -0.01 -0.04 0.89 0.78 1g1xB1 LEU 66 H 0.08 0.66 -0.02 -0.55 8.37 8.54 1g1xB1 LEU 66 HA 0.19 -0.05 0.39 -0.75 4.35 4.13 1g1xB1 LEU 66 HB2 0.11 0.16 0.24 -0.04 1.64 2.11 1g1xB1 LEU 66 HB3 0.33 -0.04 -0.01 -0.04 1.64 1.88 1g1xB1 LEU 66 HG 0.08 0.08 0.04 -0.04 1.64 1.80 1g1xB1 LEU 66 HD13 0.08 -0.01 -0.08 -0.04 0.93 0.88 1g1xB1 LEU 66 HD23 0.14 -0.02 -0.05 -0.04 0.89 0.93 1g1xB1 ARG 67 H 0.04 0.82 0.06 -0.55 8.46 8.83 1g1xB1 ARG 67 HA -0.14 -0.02 0.31 -0.75 4.34 3.74 1g1xB1 ARG 67 HB2 -0.01 0.01 0.09 -0.04 1.90 1.95 1g1xB1 ARG 67 HB3 0.02 0.07 0.10 -0.04 1.80 1.95 1g1xB1 ARG 67 HG2 -0.03 -0.01 -0.20 -0.04 1.67 1.39 1g1xB1 ARG 67 HG3 -0.04 -0.03 -0.00 -0.04 1.67 1.56 1g1xB1 ARG 67 HD2 0.03 0.03 -0.05 -0.04 3.22 3.19 1g1xB1 ARG 67 HD3 0.00 -0.03 -0.04 -0.04 3.22 3.11 1g1xB1 TYR 68 H 0.13 0.36 -0.69 -0.55 8.29 7.55 1g1xB1 TYR 68 HA -0.03 -0.01 0.40 -0.75 4.56 4.16 1g1xB1 TYR 68 HB2 -0.01 0.04 0.15 -0.04 3.06 3.20 1g1xB1 TYR 68 HB3 -0.00 0.25 0.28 -0.04 2.98 3.47 1g1xB1 TYR 68 HD2 0.00 0.02 0.02 -0.04 7.15 7.15 1g1xB1 TYR 68 HE2 0.01 -0.04 -0.01 -0.04 6.85 6.77 1g1xB1 LEU 69 H 0.10 0.61 0.10 -0.55 8.37 8.63 1g1xB1 LEU 69 HA -0.30 -0.04 0.34 -0.75 4.35 3.60 1g1xB1 LEU 69 HB2 0.14 0.16 0.19 -0.04 1.64 2.08 1g1xB1 LEU 69 HB3 0.15 -0.02 -0.03 -0.04 1.64 1.69 1g1xB1 LEU 69 HG 0.14 -0.05 -0.01 -0.04 1.64 1.68 1g1xB1 LEU 69 HD13 0.13 -0.01 -0.22 -0.04 0.93 0.78 1g1xB1 LEU 69 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 1g1xB1 GLN 70 H -0.22 0.64 -0.06 -0.55 8.47 8.28 1g1xB1 GLN 70 HA -0.24 -0.09 0.20 -0.75 4.36 3.47 1g1xB1 GLN 70 HB2 -2.04 -0.05 -0.01 -0.04 2.15 0.01 1g1xB1 GLN 70 HB3 -0.54 0.13 -0.01 -0.04 2.02 1.55 1g1xB1 GLN 70 HG2 -0.30 0.04 -0.23 -0.04 2.40 1.87 1g1xB1 GLN 70 HG3 -0.51 -0.05 0.00 -0.04 2.39 1.79 1g1xB1 GLN 70 HE21 -0.09 -0.02 -0.04 -0.04 6.97 6.79 1g1xB1 GLN 70 HE22 -0.10 -0.01 -0.03 -0.04 7.69 7.51 1g1xB1 ARG 71 H -0.23 0.42 -0.62 -0.55 8.46 7.48 1g1xB1 ARG 71 HA -0.13 -0.01 0.52 -0.75 4.34 3.96 1g1xB1 ARG 71 HB2 -0.10 -0.07 0.12 -0.04 1.90 1.80 1g1xB1 ARG 71 HB3 -0.17 0.17 0.32 -0.04 1.80 2.08 1g1xB1 ARG 71 HG2 -0.13 -0.02 -0.10 -0.04 1.67 1.38 1g1xB1 ARG 71 HG3 -0.08 -0.05 -0.11 -0.04 1.67 1.39 1g1xB1 ARG 71 HD2 -0.01 -0.05 -0.02 -0.04 3.22 3.10 1g1xB1 ARG 71 HD3 -0.03 -0.03 -0.00 -0.04 3.22 3.11 1g1xB1 GLU 72 H -0.43 0.80 0.25 -0.55 8.60 8.67 1g1xB1 GLU 72 HA -0.14 0.09 0.58 -0.75 4.29 4.07 1g1xB1 GLU 72 HB2 -0.60 0.03 0.14 -0.04 2.09 1.62 1g1xB1 GLU 72 HB3 -0.42 -0.07 0.02 -0.04 1.99 1.49 1g1xB1 GLU 72 HG2 -0.00 -0.05 0.06 -0.04 2.34 2.30 1g1xB1 GLU 72 HG3 -0.06 -0.02 0.18 -0.04 2.34 2.39 1g1xB1 ASP 73 H -0.15 0.97 -0.32 -0.55 8.40 8.35 1g1xB1 ASP 73 HA -0.04 0.10 0.43 -0.75 4.63 4.37 1g1xB1 ASP 73 HB2 -0.04 0.17 -0.11 -0.04 2.71 2.69 1g1xB1 ASP 73 HB3 -0.02 -0.13 0.14 -0.04 2.70 2.66 1g1xB1 PRO 74 HA 0.05 0.06 0.39 -0.51 4.44 4.42 1g1xB1 PRO 74 HB2 0.01 -0.03 0.01 -0.04 2.28 2.23 1g1xB1 PRO 74 HB3 0.02 0.03 0.12 -0.04 2.02 2.14 1g1xB1 PRO 74 HG2 -0.02 -0.01 0.10 -0.04 2.03 2.06 1g1xB1 PRO 74 HG3 -0.04 0.32 0.18 -0.04 2.03 2.45 1g1xB1 PRO 74 HD2 -0.01 -0.01 0.12 -0.04 3.68 3.73 1g1xB1 PRO 74 HD3 -0.05 0.30 -0.03 -0.04 3.65 3.83 1g1xB1 GLU 75 H 0.02 0.11 -0.45 -0.55 8.60 7.73 1g1xB1 GLU 75 HA 0.03 0.07 0.35 -0.75 4.29 3.99 1g1xB1 GLU 75 HB2 0.02 -0.04 0.06 -0.04 2.09 2.09 1g1xB1 GLU 75 HB3 0.02 0.03 -0.04 -0.04 1.99 1.96 1g1xB1 GLU 75 HG2 0.02 0.01 0.03 -0.04 2.34 2.35 1g1xB1 GLU 75 HG3 0.01 0.03 0.04 -0.04 2.34 2.37 1g1xB1 ARG 76 H 0.04 0.26 -0.09 -0.55 8.46 8.12 1g1xB1 ARG 76 HA 0.05 0.09 0.61 -0.75 4.34 4.33 1g1xB1 ARG 76 HB2 0.06 0.09 0.10 -0.04 1.90 2.11 1g1xB1 ARG 76 HB3 0.07 -0.06 0.00 -0.04 1.80 1.77 1g1xB1 ARG 76 HG2 0.05 0.03 0.02 -0.04 1.67 1.73 1g1xB1 ARG 76 HG3 0.04 -0.03 0.01 -0.04 1.67 1.65 1g1xB1 ARG 76 HD2 0.05 0.04 0.03 -0.04 3.22 3.30 1g1xB1 ARG 76 HD3 0.07 -0.08 0.02 -0.04 3.22 3.19 1g1xB1 TYR 77 H 0.16 0.50 -0.18 -0.55 8.29 8.21 1g1xB1 TYR 77 HA 0.01 -0.04 0.29 -0.75 4.56 4.07 1g1xB1 TYR 77 HB2 -0.02 -0.06 -0.20 -0.04 3.06 2.75 1g1xB1 TYR 77 HB3 -0.01 0.16 -0.00 -0.04 2.98 3.08 1g1xB1 TYR 77 HD2 0.00 0.01 -0.05 -0.04 7.15 7.07 1g1xB1 TYR 77 HE2 0.00 -0.02 -0.06 -0.04 6.85 6.73 1g1xB1 ARG 78 H 0.08 0.34 -0.62 -0.55 8.46 7.71 1g1xB1 ARG 78 HA -0.04 0.01 0.29 -0.75 4.34 3.85 1g1xB1 ARG 78 HB2 0.02 0.08 0.24 -0.04 1.90 2.19 1g1xB1 ARG 78 HB3 0.00 -0.05 0.05 -0.04 1.80 1.77 1g1xB1 ARG 78 HG2 0.07 0.48 0.17 -0.04 1.67 2.36 1g1xB1 ARG 78 HG3 0.03 -0.06 0.12 -0.04 1.67 1.73 1g1xB1 ARG 78 HD2 0.02 -0.04 0.01 -0.04 3.22 3.17 1g1xB1 ARG 78 HD3 0.04 -0.04 0.01 -0.04 3.22 3.19 1g1xB1 GLU 79 H -0.00 0.23 0.06 -0.55 8.60 8.34 1g1xB1 GLU 79 HA -0.02 0.03 0.40 -0.75 4.29 3.94 1g1xB1 GLU 79 HB2 0.02 -0.00 0.17 -0.04 2.09 2.23 1g1xB1 GLU 79 HB3 0.00 0.01 0.03 -0.04 1.99 2.00 1g1xB1 GLU 79 HG2 0.00 -0.01 0.15 -0.04 2.34 2.44 1g1xB1 GLU 79 HG3 0.01 0.03 0.09 -0.04 2.34 2.43 1g1xB1 ILE 80 H 0.00 0.36 -0.17 -0.55 8.25 7.89 1g1xB1 ILE 80 HA 0.10 -0.01 0.25 -0.75 4.18 3.78 1g1xB1 ILE 80 HB 0.06 -0.03 0.04 -0.04 1.89 1.92 1g1xB1 ILE 80 HG12 0.02 -0.06 -0.12 -0.04 1.49 1.29 1g1xB1 ILE 80 HG13 -0.02 0.04 -0.33 -0.04 1.21 0.86 1g1xB1 ILE 80 HG23 -0.06 0.04 0.00 -0.04 0.93 0.87 1g1xB1 ILE 80 HD13 0.05 -0.02 -0.02 -0.04 0.88 0.84 1g1xB1 VAL 81 H -0.26 0.63 -0.12 -0.55 8.24 7.94 1g1xB1 VAL 81 HA -0.16 -0.09 0.27 -0.75 4.13 3.39 1g1xB1 VAL 81 HB -0.32 0.15 0.13 -0.04 2.12 2.05 1g1xB1 VAL 81 HG13 -0.14 -0.03 -0.13 -0.04 0.97 0.62 1g1xB1 VAL 81 HG23 -1.11 0.05 0.07 -0.04 0.95 -0.09 1g1xB1 GLU 82 H -0.08 0.41 -0.30 -0.55 8.60 8.08 1g1xB1 GLU 82 HA -0.03 0.06 0.53 -0.75 4.29 4.09 1g1xB1 GLU 82 HB2 -0.04 -0.05 0.10 -0.04 2.09 2.07 1g1xB1 GLU 82 HB3 -0.03 0.16 0.30 -0.04 1.99 2.39 1g1xB1 GLU 82 HG2 -0.01 -0.00 -0.26 -0.04 2.34 2.03 1g1xB1 GLU 82 HG3 -0.01 -0.04 -0.00 -0.04 2.34 2.24 1g1xB1 LYS 83 H 0.01 0.62 0.16 -0.55 8.42 8.66 1g1xB1 LYS 83 HA 0.01 -0.01 0.32 -0.75 4.32 3.89 1g1xB1 LYS 83 HB2 0.00 -0.05 0.04 -0.04 1.87 1.82 1g1xB1 LYS 83 HB3 0.16 0.01 -0.06 -0.04 1.79 1.86 1g1xB1 LYS 83 HG2 -0.03 0.01 0.02 -0.04 1.46 1.42 1g1xB1 LYS 83 HG3 -0.10 -0.03 0.04 -0.04 1.46 1.33 1g1xB1 LYS 83 HD2 -0.56 -0.03 -0.13 -0.04 1.69 0.92 1g1xB1 LYS 83 HD3 -0.81 -0.01 -0.09 -0.04 1.68 0.73 1g1xB1 LYS 83 HE2 -0.22 -0.03 -0.01 -0.04 2.99 2.69 1g1xB1 LYS 83 HE3 -0.13 -0.07 -0.05 -0.04 2.99 2.70 1g1xB1 LEU 84 H 0.06 0.47 -0.68 -0.55 8.37 7.68 1g1xB1 LEU 84 HA 0.14 0.09 0.68 -0.75 4.35 4.51 1g1xB1 LEU 84 HB2 0.01 0.17 0.01 -0.04 1.64 1.78 1g1xB1 LEU 84 HB3 -0.01 -0.07 0.06 -0.04 1.64 1.58 1g1xB1 LEU 84 HG 0.08 -0.02 -0.11 -0.04 1.64 1.55 1g1xB1 LEU 84 HD13 -0.16 -0.03 -0.15 -0.04 0.93 0.55 1g1xB1 LEU 84 HD23 -0.15 -0.01 0.01 -0.04 0.89 0.70 1g1xB1 GLY 85 H 0.02 1.19 -0.04 -0.55 8.43 9.05 1g1xB1 GLY 85 HA2 0.00 0.01 0.38 -0.51 4.01 3.89 1g1xB1 GLY 85 HA3 0.01 -0.08 0.35 -0.51 4.01 3.78 1g1xB1 LEU 86 H -0.01 0.29 -0.34 -0.55 8.37 7.76 1g1xB1 LEU 86 HA -0.00 0.15 0.73 -0.75 4.35 4.47 1g1xB1 LEU 86 HB2 -0.02 0.02 -0.00 -0.04 1.64 1.60 1g1xB1 LEU 86 HB3 -0.01 -0.12 0.01 -0.04 1.64 1.48 1g1xB1 LEU 86 HG -0.01 0.23 -0.09 -0.04 1.64 1.73 1g1xB1 LEU 86 HD13 -0.03 -0.04 -0.03 -0.04 0.93 0.79 1g1xB1 LEU 86 HD23 -0.00 -0.02 0.06 -0.04 0.89 0.89 1g1xB1 ARG 87 H 0.00 0.11 0.12 -0.55 8.46 8.14 1g1xB1 ARG 87 HA 0.02 -0.02 0.30 -0.75 4.34 3.88 1g1xB1 ARG 87 HB2 -0.01 -0.04 -0.19 -0.04 1.90 1.62 1g1xB1 ARG 87 HB3 -0.01 0.35 0.52 -0.04 1.80 2.61 1g1xB1 ARG 87 HG2 0.03 0.04 0.04 -0.04 1.67 1.74 1g1xB1 ARG 87 HG3 0.02 -0.20 0.11 -0.04 1.67 1.56 1g1xB1 ARG 87 HD2 0.06 -0.01 -0.01 -0.04 3.22 3.22 1g1xB1 ARG 87 HD3 0.04 0.02 -0.00 -0.04 3.22 3.24 1g1xB1 GLY 88 H 0.01 0.10 0.04 -0.55 8.43 8.03 1g1xB1 GLY 88 HA2 0.01 0.18 0.25 -0.51 4.01 3.93 1g1xB1 GLY 88 HA3 0.01 0.03 0.13 -0.51 4.01 3.68